Included force fields

Disclaimer: These force fields have been trained for specific systems, details of which are provided in the accompanying manuscripts (and briefly summarized below). Using the forcefields for systems outside the scope of the training data may produce unrealistic results.

Note

Try out AMS-ReaxFF with a free trial and explore the ReaxFF Tutorials. When you build your system, the GUI only displays ReaxFF force fields including bonded parameters for your combination of elements. You can create new ReaxFF force fields or reparametrize existing ones with ParAMS.

The force field files used by the SCM version of ReaxFF are compatible with those used by the original ReaxFF code. Force fields obtained from external sources are useable as long as they use the standard ReaxFF format. (You can select them in AMSinput using the Other... option).

There are currently two major ReaxFF branches of parameter sets that are intra-transferable with one another: (1) the combustion branch and (2) the aqueous (water) branch. The major difference between these two branches is in the O/H parameters, where the combustion branch focuses on accurately describing water as a gas-phase molecule, and the water branch is targeted at aqueous chemistry.

AB.ff: (H/O/N/B) Ammonia Borane

M.R. Weismiller, A.C.T. van Duin, J. Lee, and R.A. Yetter, ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion, J. Phys. Chem. A, 2010, 114, 5485-5492

  • QM data were generated describing the single and (if relevant) double and triple bond dissociation for all B/N/O/H combinations. These data were used to derive initial ReaxFF bond parameters, and all calculations were performed using DFT with the B3LYP functional and the Pople 6-311G** basis set.

  • The training set was then extended with QM data describing angular distortions in a set of small AB-related (AB = H3N-BH3) molecules. These data were used to derive the initial ReaxFF angular parameters.

  • The training set was extended with reaction barriers for key reaction steps such as H2 release from AB, dimerization of H2B-NH2 and reaction energies associated with H2 release from AB and with AB oxidation.

  • Branch: combustion.

AuCSOH.ff: (Au/C/S/O/H)

J.A. Keith, D. Fantauzzi, T. Jacob, and A.C.T. van Duin, Reactive forcefield for simulating gold surfaces and nanoparticles, Physical Review B, 2010, 81, 235404-1/235404-8

  • The original Au-Au parameters were extended by three publications:

    • Au/O: K. Joshi, A.C.T. van Duin, and T. Jacob, Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces, J. Mat. Chem. 2010, 20, 10431-10437

    • Au/C/S/H: T.T. Jarvi, A.C.T. van Duin, K. Nordlund, and W.A. Goddard III, Development of interatomic ReaxFF potentials for Au-S-C-H systems, J. Phys. Chem. C, 2011, 115, 10315-10322

    • C/O/H/S: O. Rahaman, A.C.T. van Duin, W.A. Goddard III, and D.J. Doren, Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization, J. Phys. Chem. B, 2011, 115, 249-261

  • The forcefield does not include Au/N parameters

  • Branch: water.

CHO.ff: (C/H/O) Hydrocarbon oxidation

K. Chenoweth, A.C.T. van Duin, and W. A. Goddard III, ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation, J. Phys. Chem. A, 2008, 112, 1040-1053

  • To obtain the H/C/O compound data required to extend the hydrocarbon-training set, DFT calculations were performed on the following systems: (a) dissociation energies for various bonds containing carbon, oxygen, and hydrogen. The ground state structure was obtained through full geometry optimization. Dissociation curves were calculated by constraining only the bond length of interest and re-optimization of the remaining internal coordinates. Optimization was also performed for the various angles and torsions associated with C/H/O interactions.

  • Branch: combustion.

HCONSB.ff: (H/C/O/N/S/B)

M.R. Weismiller, A.C.T. van Duin, J. Lee, and R.A. Yetter, ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion, J. Phys. Chem. A, 2010, 114, 5485-5492

  • The parameters in this forcefield were extended/improved by two other publications:

        1. Kamat, A.C.T. van Duin, and A. Yakovlev, Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field, J. Phys. Chem. A, 2010, 114, 12561-1257

      1. Castro-Marcano, A.M. Kamat, M.F. Russo, A.C.T. van Duin, and J.P. Mathews, Combustion of an Illinois No. 6 Coal Char Simulated Using an Atomistic Char Representation and the ReaxFF Reactive Force Field, Combustion and Flame, 2012, 159, 23273-1285

  • The C/H/O parameters are the same as in the CHO.ff forcefield, with added S/C, S/H and S/O descriptions from Castro-Marcano et al.

  • The Boron and Nitrogen parameters are based on (but not identical to) the parameters used by Weismiller et al.

  • Branch: combustion.

CuCl-H2O.ff: (Cu/Cl/H/O)

O. Rahaman, A.C.T. van Duin, V.S. Bryantsev, J.E. Mueller, S.D. Solares, W.A. Goddard III, and D.J. Doren, Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride, J. Phys. Chem. A, 2010, 114, 3556-3568

  • This forcefield is an extension of: A.C.T. van Duin, V.S. Bryantsev, M.S. Diallo, W.A. Goddard, O. Rahaman, D.J. Doren, D. Raymand, and K. Hermansson, Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases, Journal of Physical Chemistry A, 2010, 114, 9507-9514

  • Branch: water.

FeOCHCl.ff: (Fe/O/C/H/Cl)

M. Aryanpour, A.C.T. van Duin, and J.D. Kubicki, Development of a Reactive Force Field for Iron-Oxyhydroxide Systems, J. Phys. Chem. A, 2010, 114, 6298-6307

  • The Cl parameters where published by: O. Rahaman, A.C.T. van Duin, V.S. Bryantsev, J.E. Mueller, S.D. Solares, W.A. Goddard III, and D.J. Doren, Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride, J. Phys. Chem. A, 2010, 114, 3556-3568

  • The initial force field parameters for the Fe-Fe parameters were taken from an earlier force field development project on bulk-iron metal, based on DFT-calculations on antiferromagnetic BCC and FCC. The ReaxFF parameters have not been published yet, however the DFT data can be found in ref. 31 of the above mentioned manuscript. The O/H parameters were taken from the ReaxFF bulk water description. The Fe/Fe and O/H parameters were kept fixed to these initial values, whereas the Fe/O parameters were reoptimized against the quantum mechanical results presented in the above mentioned manuscript.

  • Detailed information on the force field parameters is given in the supporting information of the above mentioned manuscript.

  • Branch: water.

FeOCHCl-ox.ff: (Fe/O/C/H/Cl)

M. Aryanpour, A.C.T. van Duin, and J.D. Kubicki, Development of a Reactive Force Field for Iron-Oxyhydroxide Systems, J. Phys. Chem. A, 2010, 114, 6298-6307

  • Compared to FeOCHCl.ff, Fe/O/H parameters have been reparametrized using iron oxide bulk data.

  • Detailed information on the force field parameters is given in the supporting information of the corresponding manuscript.

  • Branch: water.

HE.ff: (C/H/O/N) RDX/High Energy

L.Z. Zhang, A.C.T. van Duin, S.V. Zybin, and W.A. Goddard III, Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field, J. Phys. Chem. B, 2009, 113, 10770-10778

  • Part of this forcefield is also published in: L.Z. Zhang, S.V. Zybin, A.C.T. van Duin, S. Dasgupta, W.A. Goddard III, and E.M. Kober, Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations, J. Phys. Chem. A, 2009, 113, 10619-10640

  • The parameters of the nitramine ReaxFF are based on a large number of ab initio QM calculations. Over 40 reactions and over 1600 equilibrated molecules have been used; they are designed to characterize the atomic interactions under various environments likely and unlikely high energy each atom can encounter. The training set contains bond breaking and compression curves for all possible bonds, angle and torsion bending data for all possible cases, as well as crystal data.

  • Please see the supplemental material from Phys. Rev. Lett. 2003, 91, 098301 for a detailed description of the parametrization of this force field.

  • Branch: combustion.

HE2.ff: (C/H/O/N/S/Si) RDX/High Energy

L.Z. Zhang, S.V. Zybin, A.C.T. van Duin, S. Dasgupta, W.A. Goddard III, and E.M. Kober, Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations, J. Phys. Chem. A, 2009, 113, 10619-10640

  • Similar to HE.ff with additional parameters fitted for the TATB explosive

  • Branch: combustion.

NaH.ff: (Na/H)

J.G.O. Ojwang, R. Van Santen, G.J. Kramer, A.C.T van Duin, and W.A Goddard III, Modeling the sorption dynamics of NaH using a reactive force field, J. Chem. Phys. 2008, 128, 164714

  • This forcefield originally had a typo, defining the H-Na-Na angle twice. The same typo is in table 4 of the publication, but the text clearly mentions that the second line should define Na-H-Na instead.

  • Branch: combustion.

NiCH.ff: (Ni/C/H)

J.E. Mueller, A.C.T. van Duin, and W.A. Goddard III, Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel, J. Phys. Chem. C, 2010, 114, 4939-4949

  • Branch: combustion.

SiOH.ff: (Si/O/H)

J.C. Fogarty, H.M. Aktulga, A.Y. Grama, A.C.T. van Duin, and S.A. Pandit, A reactive molecular dynamics simulation of the silica-water interface, J. Chem. Phys. 2010, 132, 174704

  • This force field was trained to model the interaction of water at the SiO2 surface, with specific emphasis on proton-transfer reactions. Updated parameters were fitted for all Si/O/H bond, angle, and torsion interactions as well, in addition to the dissociation of a water molecule from a single Si(OH)4 molecule and reaction energies for the polymerization of Si(OH)4

  • Branch: water.

SiC.ff: (Si/C/O/H/N/S)

D. Newsome, D. Sengupta, H. Foroutan, M.F. Russo, and A.C.T. van Duin, Oxidation of Silicon Carbide by O2 and H2O: A ReaxFF Reactive Molecular Dynamics Study, Part I, J. Phys. Chem. C, 2012, 116, 16111-16121

  • The included forcefield is based on the original Newsome publication, with slightly improved parameters contributed by A.C.T. van Duin.

  • Branch: combustion.

VOCH.ff: (V/O/C/H)

K. Chenoweth, A.C.T. van Duin, P. Persson, M.J. Cheng, J. Oxgaard, and W.A. Goddard III, Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts, J. Phys. Chem. C, 2008, 112, 14645-14654

  • The ReaxFF force field parameters have been fit to a large quantum mechanics (QM) training set containing over 700 structures and energetics related to bond dissociations, angle and dihedral distortions, and reactions between hydrocarbons and vanadium oxide clusters. In addition, the training set contains charge distributions for small vanadium oxide clusters and the stabilities of condensed-phase systems including V2O5, VO2, and V2O3 in addition to metallic V (V0).

  • Branch: combustion.

ZnOH.ff: (Zn/O/H)

D. Raymand, A.C.T. van Duin, M. Baudin, and K. Hermannson, A reactive force field (ReaxFF) for zinc oxide, Surf. Sci. 2008, 602, 1020-1031

  • Updated version published by: D. Raymand, A.C.T. van Duin, D. Spangberg, W.A. Goddard III, and K. Hermansson, Water adsorption on stepped ZnO surfaces from MD simulation, Surf. Sci. 2010, 604, 741-752

  • Based on QM calculations for Zn(s), ZnO(s), and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2], ReaxFF parameters were generated for Zn-O and Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O, O-Zn-Zn and Zn-O-H valence angle energies.

  • QM calculations were performed for the four crystal polymorphs of the Wurtzite, zincblende, rocksalt and Caesium chloride structures (the structures are also referred to as h-ZnS, c-ZnS, NaCl and CsCl, respectively).

  • Branch: water.

Al-H2O.ff: (Al/H/O)

M. Russo, R. Li, M. Mench, and A.C.T. van Duin, Molecular Dynamic Simulation of Aluminum-Water Reactions Using the ReaxFF Reactive Force Field, Int. J. Hydrog. Energy, 2011, 36, 5828-5835

  • Branch: water.

CaSiAlO.ff: (C/H/O/Fe/Cl/Si/Al/Ca)

M.C. Pitman and A.C.T. van Duin, Dynamics of Confined Reactive Water in Smectite Clay-Zeolite Composites, J. Am. Chem. Soc. 2012, 134, 3042-3053

  • Branch: water.

dispersion/CHONSSi-lg.ff: (C/H/O/N/S/Si)

L. Liu, Y. Liu, S.V. Zybin, H. Sun, and W.A. Goddard III, ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials, J. Phys. Chem. A, 2011, 115, 11016-11022

  • This forcefield adds London dispersion correction terms to ReaxFF, and is optimized for the energetic materials RDX, PETN, TATB, and NM plus graphite, polyethylene, solid carbon dioxide, and solid N2, using the low temperature crystal structures to determine the lg correction parameters.

  • Branch: combustion.

CHOFeAlNiCuS.ff: (C/H/O/Fe/Al/Ni/Cu/S)

O. Rahaman, A.C.T. van Duin, W.A. Goddard III, and D.J. Doren, Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization, J. Phys. Chem. B, 2011, 115, 249-261

  • The Cu/Fe/Al/Ni parameters are from: Y.K. Shin, H. Kwak, C. Zou, A.V. Vasenkov, and A.C.T. van Duin, Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation, J. Phys. Chem. A, 2012, 116, 12163-12174

  • Not all crossterms between the two forcefield files are defined, which might cause problems if the system has (for example) C-Cu interactions.

  • Branch: water.

AuSCH_2011.ff: (Au/S/C/H)

T.T. Jarvi, A.C.T. van Duin, K. Nordlund, and W.A. Goddard III, Development of Interatomic ReaxFF Potentials for Au-S-C-H Systems, J. Phys. Chem. A, 2011, 115, 10315-10322

  • Branch: combustion.

AuSCH_2013.ff: (Au/S/C/H)

G.T. Bae and C.M. Aikens, Improved ReaxFF Force Field Parameters for Au-S-C-H Systems, J. Phys. Chem. A, 2013, 117, 10438-10446

  • Based upon: T.T. Jarvi, A.C.T. van Duin, K. Nordlund, and W.A. Goddard III, Development of interatomic ReaxFF potentials for Au-S-C-H systems, J. Phys. Chem. C, 2011, 115, 10315-10322

  • Yields improvements for bond bending potential energy surfaces

  • Aims to agree with DFT geometries of small clusters and gold-thiolate nanoparticles

  • Branch: combustion.

PDMSDecomp.ff: (C/H/O/Si)

K. Chenoweth, S. Cheung, A.C.T. van Duin, W.A. Goddard III, and E.M. Kober, Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field, J. Am. Chem. Soc., 2005, 127, 7192-7202

  • Specialized forcefield, designed to “investigate the failure of the poly(dimethylsiloxane) polymer (PDMS) at high temperatures and pressures and in the presence of various additives”

  • Line from the torsion block was referring to non-existent atoms from the atomic block and thus was removed.

  • Branch: combustion.

TiOCHNCl.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F)

S.Y. Kim, A.C.T. van Duin, and J.D. Kubicki, Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl-, methanol, and formic acid using a reactive force field, J. Mat. Research, 2013, 28, 513-520

  • Used for simulating TiO2 (both rutile and anatase) nanoparticles with water, methanol, and formic acid

  • The force field was validated by comparing water dissociative adsorption percentage and bond length between Na-O with density functional theory (DFT) and experimental results

  • Branch: water.

PtCH.ff: (C/H/Pt)

C.F. Sanz-Navarro, P. Astrand, De Chen, M. Ronning, A.C.T. van Duin, T. Jacob, and W.A. Goddard III, Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets, J. Phys. Chem. A, 2008, 112, 1392-1402

  • Branch: combustion.

BaYZrCHO.ff: (C/H/O/Ba/Zr/Y)

A.C.T. van Duin, B.V. Merinov, S.S. Jang, and W.A. Goddard III, ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia, J. Phys. Chem. A, 2008, 112, 3133-3140

  • Branch: combustion.

CHONSSiPtZrNiCuCo.ff: (C/H/O/N/S/Si/Pt/Zr/Ni/Cu/Co)

K.D. Nielson, A.C.T. van Duin, J. Oxgaard, W.Q. Deng, and W.A. Goddard III, Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes, J. Phys. Chem. A, 2005, 109, 493-499

  • Branch: combustion.

Glycine.ff: (C/H/O/N)

O. Rahaman, A.C.T. van Duin, W.A. Goddard III, and D.J. Doren, Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization, J. Phys. Chem. B, 2011, 115, 249-261

  • Line from the valence angle block was referring to non-existent atoms from the atomic block and thus was removed.

  • Branch: water.

SiONH.ff: (C/H/O/N/Si/S)

A.D. Kulkarni, D.G. Truhlar, S.G. Srinivasan, A.C.T. van Duin, P. Norman, and T.E. Schwartzentruber, Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential, J. Phys. Chem. C, 2013, 117, 258-269

  • Aimed at oxygen interactions with realistic silica surfaces

  • Lines from the valence angle block were referring to non-existent atoms from the atomic block and were therefore removed.

  • Branch: combustion.

CHOFe.ff: (C/H/O/Fe/Cl/Si/Al)

Chenyu Zou and A.C.T. Van Duin, Investigation of Complex Iron Surface Catalytic Chemistry Using the ReaxFF Reactive Force Field Method, JOM, 2012, 64, 1426-1437

  • Only the parameters for Fe (and crossterms) differ from the CHOAlSi.ff forcefield

  • Branch: water.

CHOAlSi.ff: (C/H/O/Fe/Cl/Si/Al)

F. Castro-Marcanoa and A.C.T. van Duin, Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations, Combustion and Flame, 2013, 160, 766-775

  • Only the parameters for Fe (and crossterms) differ from the CHOFe.ff forcefield

  • Branch: water.

CHOLi.ff: (C/H/O/N/S/Mg/P/Na/Li)

D. Bedrov, G.D. Smith, and A.C.T. van Duin Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF, J. Phys. Chem. A, 2012, 116, 2978-2985

  • Specifically generated for simulating Lithium battery electrolytes

  • Must be used in combination with the MOLCHARGE keyword to set a charge restraint on Li and CO3!

  • Branch: water.

SiOAlLi.ff: (H/O/Si/Al/Li)

B. Narayanan, A.C.T. van Duin, B.B. Kappes, I.E. Reimanis and C.V. Ciobanu, A reactive force field for lithium-aluminum silicates with applications to eucryptite phases, Model. Simul. Mater. Sci. Eng. 2012, 20, 015002

  • Branch: water.

PdO.ff: (Pd/O)

T.P. Senftle, R.J. Meyer, M.J. Janik, and A.C.T. van Duin, Development of a ReaxFF potential for Pd/O and application to palladium oxide formation, J. Chem. Phys. 2013, 139, 044109

  • Used for studying oxidation states of Pd nanoparticles, surfaces and bulk configurations with a GCMC method

  • Branch: combustion.

PdH.ff: (Pd/H)

T.P. Senftle, M.J. Janik, and A.C.T. van Duin, A ReaxFF Investigation of Hydride Formation in Palladium Nanoclusters via Monte Carlo and Molecular Dynamics Simulations, J. Chem. Phys. C, 2014, 118, 4967-4981

  • Used in combination with a GCMC method

  • Branch: combustion.

Co.ff: (Co)

X.Q. Zhang, E. Iype, S.V. Nedea, A.P.J. Jansen, B.M. Szyja, E.J.M. Hensen, and R.A. van Santen, Site Stability on Cobalt Nanoparticles: A Molecular Dynamics ReaxFF Reactive Force Field Study, J. Chem. Phys. C, 2014, 118, 6882-6886

  • Forcefield was generated using a Monte Carlo algorithm with simulated annealing.

  • Branch: combustion.

CHONSFe.ff: (C/H/O/N/S/Fe)

E. Moerman, D. Furman, and D.J. Wales, Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water, J. Chem. Inf. Model. 2021, 61, 1204-1214

  • Reactive MD-force field for aqueous iron-sulfur clusters

CHONiHe.ff: (C/H/O/Ni/He)

J.E. Mueller, A.C.T. van Duin, and W.A. Goddard III, Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel, J. Chem. Phys. C, 2010, 114, 4939-4949

  • Hydrocarbon chemistry on nickel surfaces

  • Includes surface defect formation and partial substrate carburisation

CHONSMgPNaCuCl.ff: (C/H/O/N/S/Mg/P/Na/Cu/Cl)

S. Monti, C. Li, and V. Carravetta, Reactive Dynamics Simulation of Monolayer and Multilayer Adsorption of Glycine on Cu(110), J. Phys. Chem. C, 2013, 117, 5221-5228

  • Reactive MD-force field for amino acids on copper

  • Branch: water.

CHOSMoNiLiBFPN.ff: (C/H/O/S/Mo/Ni/Li/B/F/P/N)

M.M. Islam, V.S. Bryantsev, and A.C.T. van Duin, ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries, J. Electrochem. Soc. 2014, 161, E3009-E3014

  • Forcefield for electrochemistry in Li-S batteries

  • Branch: combustion.

CHONSSiNaFZr.ff: (C/H/O/N/S/Si/Na/F/Zr)

A. Rahnamoun and A.C.T. van Duin, Reactive Molecular Dynamics Simulation on the Disintegration of Kapton, POSS Polyimide, Amorphous Silica, and Teflon during Atomic Oxygen Impact Using the Reaxff Reactive Force-Field Method, J. Phys. Chem. A, 2014, 118, 2780-2787

  • Interactions with water and Na+ were based on: J.C. Fogarty, H.M. Aktulga, A.Y. Grama, A.C.T. van Duin, and S.A. Pandit, A reactive molecular dynamics simulation of the silica-water interface, J. Chem. Phys. 2010, 132, 174704

  • Includes interactions between glycide and C/H/F.

  • Includes Si-F bond, offdiagonal and angle parameters.

  • Uses dummy Si-S bond parameters.

  • Includes S-O-H parameters.

  • Includes H-F bond and offdiagonal parameters.

  • Includes Zr/O/H/C interactions.

  • Branch: water.

TiClOH.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F)

S.Y. Kim and A.C.T. van Duin, Simulation of Titanium Metal/Titanium Dioxide Etching with Chlorine and Hydrogen Chloride Gases Using the ReaxFF Reactive Force Field, J. Phys. Chem. A, 2013, 117, 5655-5663

  • Adaptation/evolution of the TiOCHNCl.ff forcefield.

  • Branch: water.

CHONSSiNaAl.ff: (C/H/O/N/S/Si/Na/Al)

C. Bai, L. Liu, and H. Sun, Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field, J. Phys. Chem. C, 2012, 116, 7029-7039

  • Used to simulate methanol to olefin (MTO) reactions in H-ZSM-5 zeolite

  • Branch: water.

NiCHPt-2009.ff: (Ni/C/H/O/N/S/F/Pt/Cl)

J.E. Mueller, A.C.T. van Duin, and W.A. Goddard III, Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel, J. Phys. Chem. C, 2010, 114, 4939-4949

  • Adaptation of the NiCH.ff forcefield with Ni-Pt interactions

  • Training data has later been described in: D. Fantauzzi, J.E. Mueller, L. Sabo, A.C.T. van Duin, and T. Jacob, Surface Buckling and Subsurface Oxygen: Atomistic Insights into the Surface Oxidation of Pt(111), ChemPhysChem, 2015, 16, 2797-2802

  • Branch: combustion.

LiS.ff: (Li/S)

M.M. Islam, A. Ostadhossein, O. Borodin, A.T. Yeates, W.W. Tipton, R.G. Hennig, N. Kumar, and A.C.T. van Duin, ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials, Phys. Chem. Chem. Phys. 2015, 17, 3383-3393

  • Developed for and used to study Sulfur cathode behavior in Li battery cells

  • Branch: combustion.

CHONSSiPtNiCuCoZrYBa.ff: (C/H/O/N/S/Si/Pt/Ni/Cu/Co/Zr/Y/Ba)

B.V. Merinov, J.E. Mueller, A.C.T. van Duin, Q. An, and W.A. Goddard III, ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell, J. Phys. Chem. Lett. 2014, 5, 4039-4043

  • Force field was developed by combining the YSZ and Ni/C/H descriptions

  • From the summary: “The products obtained in our simulations are the same as those in experiment, which indicates that the developed ReaxFF potential properly describes complex physicochemical processes, such as the oxide-ion diffusion, fuel conversion, water formation reaction, coking, and delamination, occurring at the TPB and can be recommended for further computational studies of the fuel/electrode/electrolyte interfaces in a SOFC”

  • Branch: combustion.

CHONSSiNaP.ff: (C/H/O/N/S/Si/Na/P)

B. Zhang, A.C.T. van Duin, and J.K. Johnson, Development of a ReaxFF Reactive Force Field for Tetrabutylphosphonium Glycinate/CO2 Mixtures, J. Phys. Chem. B, 2014, 118, 12008-12016

  • Developed for studying carbon dioxide interactions with the ionic liquid tetrabutylphosphonium glycinate, including physical and chemical absorption.

  • Glycinate utilizes dummy N-P parameters.

  • Several lines from the valence angle block were referring to non-existent atoms from the atomic block and were therefore removed.

  • Branch: combustion.

CHOLi_2.ff: (C/H/O/Li)

M. Raju, P. Ganesh, P.R.C. Kent, and A.C.T. van Duin, Reactive Force Field Study of Li/C Systems for Electrical Energy Storage, J. Chem. Theory Comput. 2015, 11, 2156-2166

  • Used for studying Li/C systems with GCMC and MD

  • Parameters were fitted using a training set consisting, among others, of Li binding energies on pristine graphene and graphite, Li migration pathways in graphite and Li dissociation pathways in different hydrocarbons

  • The forcefield was validated by a side-by-side comparison of ReaxFF and DFT energies for Li binding on a divacancy, and ReaxFF and DFT ground-state configurations for stage II and stage I stacking in graphite obtained using GCMC simulations

  • The forcefield reproduces the in-plane Li ordering as well as the graphite stacking sequence for stage II and stage I compounds

  • Branch: water.

CHONSSiCaCsKSrNaMgAlCu.ff: (C/H/O/N/S/Si/Ca/Cs/K/Sr/Na/Mg/Al/Cu)

G.M. Psofogiannakis, J.F. McCleerey, E. Jaramillo, and A.C.T. van Duin, ReaxFF Reactive Molecular Dynamics Simulation of the Hydration of Cu-SSZ-13 Zeolite and the Formation of Cu Dimers, J. Phys. Chem. C, 2015, 119, 6678-6686

  • This Cu/Si/Al/O/H forcefield was developed for and used in MD simulations of the hydration of Cu-exchanged SSZ-13 catalyst.

  • This forcefield is an extension of the H-ZSM-5 forcefield developed by K.L. Joshi, G. Psofogiannakis, A.C.T. van Duin, and S. Raman: Reactive Molecular Simulations of Protonation of Water Clusters and Depletion of Acidity in H-ZSM-5 Zeolite, Phys. Chem. Chem. Phys. 2014, 16, 18433-18441. All parameters (aside from Cu) are the same between both forcefields. The current forcefield is therefore also applicable to simulations of H-ZSM-5 zeolites.

  • The Cu parameters were obtained by merging and expanding previously tested and published ReaxFF force fields for Si/Al/O/H systems and Cu/O/H systems (citations 19-26 of the manuscript).

  • Branch: water.

HOSMg.ff: (H/O/S/Mg)

E. Iype, M. Hütter, A.P.J. Jansen, S.V. Nedea, and C.C.M. Rindt, Parameterization of a reactive force field using a Monte Carlo algorithm, J. Comput. Chem. 2013, 34, 1143-1154

  • This forcefield is optimized with a metropolis Monte-Carlo algorithm with simulated annealing to search for the optimum parameters for the ReaxFF force field in a high-dimensional parameter space.

  • The optimization is done against a set of quantum chemical data for MgSO4 hydrates.

  • Branch: combustion.

CHONSMgPNaCuCl_v2.ff: (C/H/O/N/S/Mg/P/Na/Cu/Cl)

S. Monti, A. Corozzi, P. Fristrup, K.L. Joshi, Y.K. Shin, P. Oelschlaeger, A.C.T. van Duin and V. Baronee, Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field, Phys. Chem. Chem. Phys. 2013, 15, 15062-15077

  • Developed for peptide and protein simulations

  • This forcefield is an extension of CHONSMgPNaCuCl.ff

  • Branch: water.

OPt.ff: (O/Pt)

D. Fantauzzi, J. Bandlow, L. Sabo, J.E. Mueller, A.C.T. van Duin, and T. Jacob, Development of a ReaxFF potential for Pt-O systems describing the energetics and dynamics of Pt-oxide formation, Phys. Chem. Chem. Phys. 2014, 16, 23118-23133

  • Pt-Pt parameters for bulk platinum phases, low & high-index platinum surfaces and nanoclusters.

  • O-Pt parameters for bulk platinum oxides, as well as oxygen adsorption and oxide formation on Pt(111) terraces and the {111} and {100} steps connecting them.

  • Branch: combustion.

CHONSMgPNaTiClF.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F)

S. Huygh, A. Bogaerts, A.C.T. van Duin, and E.C. Neyts, Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide, Comp. Mat. Sci. 2014, 95, 579-591

  • Forcefield developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases.

  • Based on TiOCHNCl.ff

  • Branch: water.

LiSi.ff: (Li/Si)

A. Ostadhossein, E.D. Cubuk, G.A. Tritsaris, E. Kaxiras, S. Zhanga, and A.C.T. van Duin, Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF, Phys. Chem. Chem. Phys. 2015, 17, 3832-3840

  • Branch: combustion.

CHOFeAlNiCuSCr.ff: (C/H/O/Fe/Al/Ni/Cu/S/Cr)

Y.K. Shin, H. Kwak, A.V. Vasenkov, D. Sengupta, and A.C.T. van Duin, Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr2O3 Catalyst, ACS Catalysis, 2015, 5, 7226-7236

  • Forcefield optimized for Fe/Cr/O/S

  • Branch: water.

CHOFeAlNiCuSCr_v2.ff: (C/H/O/Fe/Al/Ni/Cu/S/Cr) Ni-O-vacancy

C. Zou, Y.K. Shin, A.C.T. van Duin, H. Fang, and Z.K. Liu, Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field, Acta Materialia, 2015, 83, 102-112

  • Forcefield optimized for Ni/O, trained with a QM data on Ni, NiO and vacancies

  • The non-carbon parameters are the same as in CHOFeAlNiCuSCr_v3.ff

  • Branch: water.

CHOFeAlNiCuSCr_v3.ff: (C/H/O/Fe/Al/Ni/Cu/S/Cr)

F. Tavazza, T.P. Senftle, C. Zou, C.A. Becker, and A.C.T van Duin, Molecular Dynamics Investigation of the Effects of Tip-Substrate Interactions during Nanoindentation, J. Phys. Chem. C, 2015, 119, 13580-13589

  • Combination of the C.ff (condensed carbon) forcefield with Ni/C/O/H parameters

  • The non-carbon parameters are the same as in CHOFeAlNiCuSCr_v2.ff

  • Branch: water.

C.ff: (C) C-2013

S.G. Srinivasan, A.C.T. van Duin, and P. Ganesh, Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene, J. Phys. Chem. A, 2015, 119, 571-580

  • Forcefield designed for modeling carbon condensed phases

  • Branch: combustion.

CHONSSiGe.ff: (C/H/O/N/S/Si/Ge)

G. Psofogiannakis and A.C.T van Duin, Development of a ReaxFF reactive force field for Si/Ge/H systems and application to atomic hydrogen bombardment of Si, Ge, and SiGe (100) surfaces, Surf. Sci, 2016, 646, 253-260

  • Forcefield designed for bombardment of Si, Ge and SiGe surfaces with atomic hydrogen.

  • Branch: combustion.

CHONSFPtClNi.ff: (C/H/O/N/S/F/Pt/Cl/Ni) Water-Pt-Ni-Nafion

D. Fantauzzi, J.E. Mueller, L. Sabo, A.C.T. van Duin, and T. Jacob, Surface Buckling and Subsurface Oxygen: Atomistic Insights into the Surface Oxidation of Pt(111), ChemPhysChem, 2015, 16, 2797-2802

  • Extension of the OPt.ff forcefield parameters

  • Branch: water.

CHONSSiPtZrNiCuCoHeNeArKrXe.ff: (C/H/O/N/S/Si/Pt/Zr/Ni/Cu/Co/He/Ne/Ar/Kr/Xe)

A.M. Kamat, A.C.T. van Duin, and A. Yakovlev, Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field, J. Phys. Chem. A, 2010, 114, 12561-12572

  • Forcefield designed for the study of laser-induced incandescence of soot

  • Branch: combustion.

CHOSFClN.ff: (C/H/O/S/F/Cl/N)

M.A. Wood, A.C.T. van Duin, and A. Strachan, Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive alpha-HMX; A Reactive Molecular Dynamics Study, J. Phys. Chem. A, 2014, 118, 885-895

  • Forcefield designed for studying the combustion of the high-energy material a-HMX

  • Branch: combustion.

Mue2016.ff: (C/H/O/S)

J. Mueller and B. Hartke, ReaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data;, J. Chem. Theory Comput. 2016, 12, 3913-3925

  • Forcefield for studying S-S bond ruptures in mechanophores upon mechanical stress. Ambient conditions, both in gas phase and toluene solvent.

  • Branch: combustion.

CBN.ff: (C/H/B/N)

S.J. Pai, B.C Yeoa, and S.S. Han, Reactive force field for the improved design of liquid CBN hydrogen storage materials, Phys. Chem. Chem. Phys. 2016, 18, 1818-1827

  • Forcefield for studying liquid CBN (carbon-boron-nitrogen) hydrogen-storage materials.

  • Branch: combustion.

AgZnO.ff: (C/H/O/N/Si/Cu/Ag/Zn)

A. Lloyd, D. Cornil, A.C.T. van Duin, D. van Duin, R. Smith, S.D. Kenny, J. Cornil, and D. Beljonne, Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO, Surf. Sci., 2016, 645, 67-73

  • ReaxFF potential for Ag/Zn/O used to study Ag deposition on ZnO.

  • Branch: water.

AlCHO.ff: (Al/C/H/O)

S. Hong and A.C.T. van Duin, Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations, J. Phys. Chem. C, 2016, 120, 9464-9474

  • ReaxFF potential for Al/C interactions. Used to investigate carbon coating and its effect on the oxidation of aluminum nanoparticles (ANPs)

  • Branch: water.

CHNa.ff: (C/H/Na)

E. Hjertenaes, A.Q. Nguyen, and H. Koch, A ReaxFF force field for sodium intrusion in graphitic cathodes, Phys. Chem. Chem. Phys. 2016, 18, 31431-31440

  • The force field is applied in hybrid grand canonical Monte Carlo-molecular dynamics (GC-MC/MD) simulations of model systems representative of sodium intrusion in graphitic carbon cathodes used in aluminium electrolysis.

  • Branch: combustion.

CuBTC.ff: (C/H/O/N/S/Mg/P/Na/Cu)

L. Huang, T. Bandosz, K.L. Joshi, A.C.T. van Duin, and K.E. Gubbins, Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation, J. Chem. Phys. 2013, 138, 034102

  • The force field was used to study reactive adsorption of NH3 on the dehydrated CuBTC metal-organic framework.

  • Branch: water.

CHONSMgPNaTiClFAu.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F/Au)

S. Monti, V. Carravetta, and H. Ågren, Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics, J. Phys. Chem. Lett. 2016, 7, 272-276

  • The force field was designed to study gold-protein interactions in water.

HOSiAlLi.ff: (H/O/Si/Al/Li)

A. Ostadhossein, S.Y. Kim, E.D. Cubuk, Y. Qi, and A.C.T. van Duin, Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling, J. Phys. Chem. A, 2016, 120, 2114-2127

  • Developed for studying the energetics and kinetics of lithiation, as well as Li transportation within the crystalline/amorphous silica and alumina phases.

CHArHeNeKr.ff: (C/H/Ar/He/Ne/Kr)

K. Yoon, A. Rahnamoun, J.L. Swett, V. Iberi, D.A. Cullen, I.V. Vlassiouk, A. Belianinov, S. Jesse, X. Sang, O.S. Ovchinnikova, A.J. Rondinone, R.R. Unocic, and A.C.T. van Duin, Atomistic-Scale Simulations of Defect Formation in Graphene under Noble Gas Ion Irradiation, ACS Nano, 2016, 10, 8376-8384

  • Developed for studying noble gas ion irradiation of graphene and the subsequent effects of annealing. Lattice defects including nanopores were generated.

CHO-radiation.ff: (C/H/O)

R. Smith, K. Jolley, C. Latham, M. Heggie, A.C.T. van Duin, D. van Duin, and H. Wu, A ReaXFF carbon potential for radiation damage studies, Nucl. Instrum. Methods Phys. Res. B, 2017, 393, 49-53

  • Developed forcefield reproduces the formation energies of many of the defects predicted by the ab initio calculations of energetic impacts and collision cascades in graphite.

  • Forcefield reproduces the formation energies of many of the defects predicted by the ab initio calculations and the energy pathways between different defect states, which are important for investigating long term defect evolution.

HOTiPd.ff: (H/O/Ti/Pd)

R. Addou, T.P. Senftle, N. O’Connor, M.J. Janik, A.C.T. van Duin, and M. Batzill, Influence of Hydroxyls on Pd Atom Mobility and Clustering on Rutile TiO2(011)-2 x 1, ACS Nano, 2014, 8, 6321-6333

  • Developed for MC simulations of Pd on TiO2 surfaces.

CHONSMgPNaFBLi-e.ff: (C/H/O/N/S/Mg/P/Na/F/B/Li/El/Eh)

M. Islam and A.C.T van Duin, Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study, J. Phys. Chem. C, 2016, 120, 27128-27134

  • This forcefield uses the ACKS2 charge model

  • This forcefield is an eReaxFF forcefield

  • Developed for the study of lithium-ion batteries

CHOFeAlNiCuSCrSiGe.ff: (C/H/O/Fe/Al/Ni/Cu/S/Cr/Si/Ge)

Y. Zheng, S. Hong, G. Psofogiannakis, S. Datta, B. Rayner, A.C.T. van Duin, and R. Engel-Herbert, Modeling and In-situ Probing of Surface Reactions in Atomic Layer Deposition, ACS Appl. Mater. Interfaces, 2017, 9, 15848-15856

  • Used for studying the ALD process of Al2O3 from trimethylaluminum and water on hydrogenated and oxidized Ge(100) surfaces.

  • Includes interactions with other oxides.

CHOAlGeX.ff: (C/H/O/Al/Ge)

Y. Zheng, S. Hong, G. Psofogiannakis, S. Datta, B. Rayner, A.C.T. van Duin, and R. Engel-Herbert, Modeling and In-situ Probing of Surface Reactions in Atomic Layer Deposition, ACS Appl. Mater. Interfaces, 2017, 9, 15848-15856

  • Used for studying the ALD process of Al2O3 from trimethylaluminum and water on hydrogenated and oxidized Ge(100) surfaces.

  • Interactions with other oxides are included in CHOFeAlNiCuSCrSiGe.ff

Water2017.ff: (H/O)

W. Zhang and A.C.T. van Duin, Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion, J. Phys. Chem. B, 2017, 121, 6021-6032

  • Improved description of liquid water compared to the default water branch

HSMo.ff: (H/S/Mo)

A. Ostadhossein, A. Rahnamoun, Y. Wang, P. Zhao, S. Zhang, V.H. Crespi, and A.C.T. van Duin, ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2), J. Phys. Chem. Lett. 2017, 8, 631-640

  • MoS2 training set in supporting info

  • Used for strain-stress analysis

CHON2017_weak.ff: (C/H/O/N/S/Mg/P/Na/Cu/Cl)

W. Zhang and Adri C. T. van Duin, Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase, J. Phys. Chem. B, 2018, 122, 4083-4092

  • Retraining of the CHONSMgPNaCuCl_v2.ff force-field with C, H, O, and N parameters for weak interactions

  • Reproduces well the density of liquid water and hydrocarbons

CaSiOH.ff: (C/H/O/Ca/Si)

H. Manzano, R.J.M. Pellenq, F.J. Ulm, M.J. Buehler, and A.C.T. van Duin, Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics, Langmuir, 2012, 28, 4187-4197

  • Hydration of a calcium oxide surface

  • Fitted using density functional theory calculations on gas phase calcium-water clusters, calcium oxide bulk and surface properties, calcium hydroxide, BCC and FCC Ca, and proton transfer reactions in the presence of calcium.

CHO-2016.ff: (C/H/O)

C. Ashraf and A.C.T. van Duin, Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics, J. Phys. Chem. A, 2017, 121, 1051-1068

  • Improved description of oxidation of small hydrocarbons and syngas reaction

CHON2017_weak_bb.ff: (C/H/O/N/S/Mg/P/Na/Cu/Cl)

A. Vashisth, C. Ashraf, W. Zhang, C.E. Bakis, and A.C.T. van Duin, Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers, J Phys Chem A, 2018, 122, 6633-6642

  • Reparametrized version of CHON2017_weak.ff for bond-boost application

CH_aromatics.ff: (C/H)

Q. Mao, Y. Ren, K.H. Luo, and A.C.T. van Duin, Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons, J. Chem. Phys. 2017, 147, 244305

  • Forcefield for polycyclic aromatic hydrocarbons

CuSCH.ff: (C/H/O/S/Cu/Cl)

J. Yeon, H.L. Adams, C.E. Junkermeier, A.C.T. van Duin, W.T. Tysoe, and A. Martini, Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu (100), J. Chem. Phys. 2017, 147, 244305

  • Combination of CuCl-H2O.ff and AuSCH_2011.ff

  • Reparametrized Cu-S parameters with copper sulfides data

TiO2bio.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F)

S. Monti, M. Pastore, C. Li, F. De Angelis, and V. Carravetta, Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate, J. Phys. Chem. C, 2016, 120, 2787-2796

  • Forcefield for indoline adsorption on anatase

CHFe.ff: (C/H/Fe)

M.M. Islam, C. Zou, A.C.T. van Duin, and S. Raman, Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study, Phys. Chem. Chem. Phys. 2016, 18, 761-771

  • Forcefield for hydrogen adsorption on iron carbides

CHOGe.ff: (C/H/O/Ge)

N. Nayir, A.C.T. van Duin, and S. Erkoc, Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and Its Application to GeO2/Ge Interfaces, J. Phys. Chem. C, 2019, 123, 1208-1218

  • Created by extending the training set from CHOFeAlNiCuSCrSiGe.ff with additional crystal data

  • Some general parameters were missing in the Supporting Information

CHONSSi.ff: (C/H/O/N/S/Si)

F.A. Soria, W. Zhang, P.A. Paredes-Olivera, A.C.T. van Duin, and E.M. Patrito, Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules, J. Phys. Chem. C, 2018, 122, 23515-23527

  • Developed for the study of the functionalization and decomposition of alkyl monolayers on silicon surface

CHOSiNa.ff: (C/H/O/Si/Na)

S.H. Hahn, J. Rimsza, L. Criscenti, W. Sun, L. Deng, J. Du, T. Liang, S.B. Sinnott, and A.C.T. van Duin, Development of a ReaxFF Reactive Force Field for NaSiOx/Water Systems and Its Application to Sodium and Proton Self-Diffusion, J. Phys. Chem. C, 2018, 122, 19613-19624

  • Developed for reactive MD simulation of the sodium silicate-water interfaces

  • Validated for sodium silicate crystal structures and glasses, and transport properties of sodium ions and protons within the amorphous structures

CHOCsKNaClIFLi.ff: (C/H/O/Cs/K/Na/Cl/I/F/Li)

M.V. Fedkin, Y.K. Shin, N. Dasgupta, J. Yeon, W. Zhang, D. van Duin, A.C.T. van Duin, K. Mori, A. Fujiwara, M. Machida, H. Nakamura, and M. Okumura, Development of the ReaxFF Methodology for Electrolyte–Water Systems, J. Phys. Chem. A, 2019, 123, 2125-2141

  • Developed for water-electrolyte systems with Li+, Na+, K+, Cs+, F-, Cl-, and I-

  • Trained against (QM) calculations related to water binding energies, hydration energies and energies of proton transfer

CHON-2019.ff: (C/H/O/N)

M. Kowalik, C. Ashraf, B. Damirchi, D. Akbarian, S. Rajabpour, and A.C.T. van Duin, Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field, J. Phys. Chem. B, 2019, 123, 5357-5367

  • Improved force field for C/H/O/N chemistry based on DFT data with focus on N2 formation kinetics and its interactions with polymer-associated radicals formed during the carbonization process.

  • Study of polymer (PAN, PBO) conversion to graphite

  • The original file contained NaNs for all the 19th atomic parameters, which were set to 0 here

CuZr.ff: (Cu/Zr)

H.S. Huang, L.Q. Ai, A.C.T. van Duin, M. Chen, and Y. J. Lu, ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals, J. Chem. Phys. 2019, 151, 094503

  • Developed for MD on thermophysical properties of liquid Cu and Zr metals

  • Optimized by fitting to DFT calc. on equations of state for bulk crystal structures and surface energies

  • Represents structural characteristics and diffusion behaviors of elemental Cu and Zr up to high-temperature liquid regions.

ZrYOHVac.ff: (Zr/Y/O/H)

A.D. Mayernick, M. Batzill, A.C.T. van Duin, and M.J. Janika, A reactive force-field (ReaxFF) Monte Carlo study of surface enrichment and step structure on yttria-stabilized zirconia, Surf. Sci. 2010, 604, 1438-1444

  • Designed to investigate surface segregation in yttria-stabilized zirconia (YSZ)

  • Parameterized with DFT energies describing surface energy as a function of yttrium lattice position

  • Used for MC simulated annealing to sample structural configurations of flat YSZ (111) and vicinal YSZ (111) stepped surfaces

Ag-e.ff: (Ag/El)

B. Evangelisti, K.A. Fichthorn, and A.C.T. van Duin, Development and initial applications of an e-ReaxFF description of Ag nanoclusters, J. Chem. Phys. 2020, 153, 104106

  • This forcefield uses the ACKS2 charge model

  • This forcefield is an eReaxFF forcefield

  • Parameterized for Ag nanoclusters with 20 atoms or less

  • Accurately reproduces the 2D-3D transition observed between the Ag5 and Ag7 clusters

ZrYONiH.ff: (Zr/Y/O/Ni/H)

S.S. Liu, L.C. Saha, A. Iskandarov, T. Ishimoto, T. Yamamoto, Y. Umeno, S. Matsumura and M. Koyama, Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells, Commun. Chem. 2019, 2, 48

  • Forcefield developed for Triple Phase Boundary (TPB) metal, oxide and gas simulations

  • Solid oxide fuel cell anode research

CHONSi.ff: (C/H/O/N/Si)

Y. Wang, Y. Shi, Q. Sun, K. Lu, M. Kubo, and J. Xu, Development of a Transferable ReaxFF Parameter Set for Carbon- and Silicon-Based Solid Systems, J. Phys. Chem. C, 2020, 124, 10007-10015

  • Developed for the research of Carbon/Silicon-based solid lubricants

CuCHO.ff: (Cu/C/O/H)

W. Zhu, H. Gong, Y. Han, M. Zhang, and A.C.T. van Duin, Development of a Reactive Force Field for Simulations on the Catalytic Conversion of C/H/O Molecules on Cu-Metal and Cu-Oxide Surfaces and Application to Cu/CuO-Based Chemical Looping, J. Phys. Chem. C, 2020, 124, 12512-12520

  • Developed for the Cu-metal surface catalysis system

CHONSSiNaP-tribology.ff: (C/H/O/N/S/Si/Na/P)

D.C. Yue, T.B. Ma, Y.Z. Hu, J. Yeon, A.C.T. van Duin, H. Wang, and J. Luo, Tribochemistry of Phosphoric Acid Sheared between Quartz Surfaces: A Reactive Molecular Dynamics Study, J. Phys. Chem. C, 2013, 117, 25604-25614

  • Designed for studying friction coefficients in the silica/phosphoric acid system

  • Extension of the model from J. Quenneville, R.S. Taylor, and A.C.T. van Duin, Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces, J. Phys. Chem C, 2010, 114, 18894-18902 using additional Si/O/H parameters from J.C. Fogarty, H.M. Aktulga, A.Y. Grama, A.C.T. van Duin, and S.A. Pandit, A reactive molecular dynamics simulation of the silica-water interface, J. Chem. Phys. 2010, 132, 174704,

SiOHv2.ff: (Si/O/H)

N. Nayir, A.C.T. van Duin, and S. Erkoc, Development of the ReaxFF Reactive Force Field for Inherent Point Defects in the Si/Silica System, J. Phys. Chem. A, 2019, 123, 4303-4313

  • The supporting information was missing 3 general parameters, these have been filled in using the SiOH.ff data

  • Redeveloped parameters for Si/O/H interactions, based on J.C. Fogarty, H.M. Aktulga, A.Y. Grama, A.C.T. van Duin, and S.A. Pandit, A reactive molecular dynamics simulation of the silica-water interface, J. Chem. Phys. 2010, 132, 174704,

  • Enables MD simulations of Si/SiO2 interfaces and O diffusion in bulk Si at high temps, in particular with respect to point defect stability and migration

CHONSZr.ff: (C/H/O/N/S/Zr)

S. Dwivedi, M. Kowalik, N. Rosenbach, D.S. Alqarni, Y.K. Shin, Y. Yang, J.C. Mauro, A. Tanksale, A.L. Chaffee, and A.C.T. van Duin, Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C, J. Phys. Chem. Lett. 2021, 12, 177-184

  • Developed for studying thermal decomposition of a Zr-MOF (MIL-140C) using MD

CHONSMgPNaTiClFKLi.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F/K/Li)

K. Ganeshan, Yun K. Shin, N.C. Osti, Y. Sun, K. Prenger, M. Naguib, M. Tyagi, E. Mamontov, D. Jiang, and A.C.T. van Duin, Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO2/Ti3C2T2 MXene Heterostructures, ACS Appl. Mater. Interfaces, 2020, 12, 58378-58389

  • Developed for exploring the heterostructure of 2D lepidocrocite-type TiO2 (2D-TiO2) and hydroxylated or O-terminated Ti3C2 MXene in aqueous electrolytes using MD simulations and elastic/quasielastic neutron scattering techniques.

CeO.ff: (Ce/O)

P. Broqvist, J. Kullgren, M.J. Wolf, A.C.T. van Duin, and K. Hermansson, ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles, J. Phys. Chem. C, 2015, 119, 13598-13609

  • Developed for stoichiometric ceria (CeO2) and partially reduced ceria (CeO2-x)

  • Usage: The parameters have been tested for static calculations of CeO2 and partially reduced CeO(2-x). Use the in-cell approach (detailed in the paper) when calculating reaction energies.

  • Warning: Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.

  • Note from authors: After publication, we have found additional false local minima. In particular one involving a short Ce-O bond (approx. 1.89 Ã) occurring in partially reduced ceria systems. This is problematic as it gives the wrong dynamic behavior. Attempts to heal this deficiency so far destroy the good performance regarding the ordering of the surface vacancy energies on the (111) surface. Therefore, it is recommended to keep track of the bond distances when analyzing the output.

InCH-2020.ff: (C/H/In)

S. Rajabpour, Q. Mao, N. Nayir, J.A. Robinson, and A.C.T. van Duin, Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal–Organic Chemical Vapor Deposition Synthesis, J. Phys. Chem. C, 2021, 125, 10747-10758

  • Developed to investigate the MOCVD gas-phase reactions of In film growth from trimethylindium (TMIn) precursors, as well as the surface interactions of TMIn with graphene.

GaCH-2020.ff: (C/H/Ga)

S. Rajabpour, Q. Mao, N. Nayir, J.A. Robinson, and A.C.T. van Duin, Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal–Organic Chemical Vapor Deposition Synthesis, J. Phys. Chem. C, 2021, 125, 10747-10758

  • Developed to investigate the MOCVD gas-phase reactions of Ga film growth from trimethylgallium (TMGa) precursors, as well as the surface interactions of TMGa with graphene.

HONSiF.ff: (H/O/N/Si/F)

D.H. Kim, S.J. Kwak, J.H. Jeong, S. Yoo, S.K. Nam, Y. Kim, and W.B. Lee, Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen Fluoride Using the Reactive Force Field, ACS Omega, 2021, 6, 16009-16015

  • Developed for a Si/O/H/F system to perform etching simulations of SiO2 with HF.

CsPbI.ff: (I/Pb/Cs)

M. Pols, J.M. Vicent-Luna, I. Filot, A.C.T. van Duin, and S. Tao, Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study, J. Phys. Chem. Lett. 2021, 12, 5519-5525

  • Developed for molecular dynamics simulations of the phase instability and the defect-induced degradation in the CsPbI3 perovskite.

CHOLiAlTiP.ff: (C/H/O/Li/Al/Ti/P)

Y.K. Shin, M.Y. Sengul, A.S.M. Jonayat, W. Lee, E.D. Gomez, C.A. Randall, and A.C.T. van Duin, Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte LiAlTi(PO4)3 (LATP), Phys. Chem. Chem. Phys. 2018, 20, 22134-22147

  • Developed for NASICON-type Li1+xAlxTi2-x(PO4)3 (LATP) materials, which is a promising solid-electrolyte that may enable all-solid-state lithium-ion batteries.

WSHAlO.ff: (W/S/H/Al/O)

N. Nayir, Y.K. Shin, Y. Wang, M.Y. Sengul, D. Reifsnyder Hickey, M. Chubarov, T.H. Choudhury, N. Alem, J. Redwing, V.H. Crespi, and A.C.T. van Duin, A ReaxFF Force Field for 2D-WS2 and its Interaction with Sapphire, J. Phys. Chem. C, 2021, 125, 17950-17961

  • Designed to capture the most essential features of a WS2 thin film, such as the 2H → 1T displacive phase transition, S-vacancy migration, and the energetics of various point and line defects, e.g., ripplocations in a WS2 monolayer.

SiAlMgO.ff: (Si/Al/Mg/O)

J. Yeon, S.C. Chowdhury, C.M. Daksha, and J.W. Gillespie Jr., Development of Mg/Al/Si/O ReaxFF Parameters for Magnesium Aluminosilicate Glass Using an Artificial Neural Network-Assisted Genetic Algorithm, J. Phys. Chem. C, 2021, 125, 18380-18394

  • Developed to describe Mg/Al/Si/O interactions in S-glass and other magnesium aluminosilicate (MAS) glass compositions.

  • The training set includes the density functional theory data of the energy response of various Mg/Al/Si/O crystals during volumetric expansion and compression and Mg migration inside Mg/Al/Si/O crystals.

CHOSMoNiLiBFPN-2.ff: (C/H/O/S/Mo/Ni/Li/B/F/P/N)

Y. Liu, Q. Sun, P. Yu, Y. Wu, L. Xu, H. Yang, M. Xie, T. Cheng, and W.A. Goddard III, Effects of High and Low Salt Concentrations in Electrolytes at Lithium–Metal Anode Surfaces Using DFT-ReaxFF Hybrid Molecular Dynamics Method, J. Phys. Chem. Lett. 2021, 12, 2922-2929

  • Extension of CHOSMoNiLiBFPN.ff with parameters for (fluorosulfonyl)imide anions.

NiCr.ff: (Ni/Cr)

Y.K. Shin, Y. Gao, D. Shin, and A.C.T. van Duin, Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties, J. Phys. Chem. C, 2021, 125, 17950-17961

  • After introducing three-body interaction parameters to the metal force field, ReaxFF can successfully predict experimental elastic constants of FCC Ni and BCC Cr at finite temperatures.

CHNOSSi.ff: (C/H/O/N/S/Si)

M.J. Buehler, A.C.T. van Duin, and W.A. Goddard III, Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field, Phys. Rev. Lett. 2006, 96, 095505

  • Study of dynamic cracking in a silicon single crystal in which the ReaxFF reactive force field.

CHONSSiGe_2016.ff: (C/H/O/N/S/Si/Ge)

J. Wen, T. Ma, W. Zhang, G. Psofogiannakis, A.C.T. van Duin, L. Chen, L. Qian, Y. Hu, and X. Lu, Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO2 interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field, Appl. Surf. Sci. 2016, 390, 216-223

  • Study of tribochemical wear of silicon at the Si/SiO2 interface in aqueous environment.

RuNH.ff: (Ru/N/H)

S.Y. Kim, H.W. Lee, S.J. Pai, and S.S. Han, Activity, Selectivity, and Durability of Ruthenium Nanoparticle Catalysts for Ammonia Synthesis by Reactive Molecular Dynamics Simulation: Size Effect, ACS Appl. Mater. Interfaces, 2018, 10, 26188-26194

  • Study of ammonia synthesis from nitrogen and hydrogen over Ru nanoparticle

  • During force-field fitting the following quantities were considered: equations of states of various Ru crystals, surface formation energies for various Ru surfaces, adsorption energies of N and H atoms on Ru surfaces, various reaction pathways (N2 dissociation, H diffusion, and NH3 formation) on Ru surfaces, and Ru-N and Ru-H bond dissociations in several nonperiodic systems.

Water-ereaxff2.ff: (O/H/El/Eh/Ho)

S. Bertolini and Timo Jacob, Valence energy correction for electron reactive force field, J. Comput. Chem. 2022, 43, 870

  • Extension of the eReaxFF method with explicit electron dependence in the three-body terms.

  • Demonstration of this extension in parametrized for hydrogen and oxygen interactions, including water and the related ions (H3O+ and OH-).

CHONSMgPNaCuClTi.ff: (C/H/O/N/S/Mg/P/Na/Cu/Cl/Ti)

D. Hou, M. Feng, J. Wei, Y. Wang, A.C.T. van Duin, and K.H. Luo, A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters, Chem. Eng. Sci. 2022, 252, 117496

  • New Ti/C/H/O ReaxFF force field based on CHON2017_weak.ff.

  • Study of pyrolysis of titanium tetraisopropoxide.

CHONSSiCaCsKSrNaMgAlClIFLiX.ff: (C/H/O/N/S/Si/Ca/Cs/K/Sr/Na/Mg/Al/Cl/I/F/Li)

M.G. Muraleedharana, R. Herz-Thyhsenb, J.C. Deweyb, J.P. Kaszubab, and A.C.T. van Duin, Understanding the chemistry of cation leaching in illite/water interfacial system using reactive molecular dynamics simulations and hydrothermal experiments., Acta Materialia 2020, 186, 564-574

  • This work combines CaSiAlO.ff and CHOCsKNaClIFLi.ff force fields to obtain a transferable H/O/Si/Al/K force field for clay minerals containing potassium counterions.

  • Study of potassium leaching from the illite clay mineral.

CHOSMoNiAuTi.ff: (C/H/O/S/Mo/Ni/Au/Ti)

Q. Mao, Y. Zhang, M. Kowalik, N. Nayir, M. Chandross, and A.C.T. van Duin, Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and applications, Front. Nanotechnol. 2022, 4, 1034795

  • The force field is applied to simulations of the effect of the Ti dopant on the oxidation/hydrogenation behaviors of MoS2 surface.

RuH.ff: (Ru/H)

C. Onwudinanti, M. Pols, G. Brocks, V. Koelman, A.C.T. van Duin, T. Morgan,and S. Tao, A ReaxFF molecular dynamics study of hydrogen diffusion in ruthenium - the role of grain boundaries, J. Phys. Chem. C, 2022, 126, 5950

  • This work makes use of reactive molecular dynamics simulations to study the influence of imperfections in a Ru film on the behavior of H.

  • For the Ru/H system, a ReaxFF force field which reproduces structures and energies obtained from quantum-mechanical calculations was parametrized.

  • Molecular dynamics simulations have been performed with the newly developed force field to study the effect of tilt and twist grain boundaries on the overall diffusion behavior of H in Ru.

MgO.ff: (Mg/O)

F. Fiesinger, D. Gaissmaier, M. van den Borg, J. Bessner, A.C.T. van Duin, and T. Jacob, Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries, Chem. Sus. Chem. 2023, 16, e202201821

  • A Mg/O ReaxFF force field potential was developed that enables large-scale simulations of Mg/O systems.

  • Insights into the ongoing passivation mechanism are provided by investigating the reaction processes of the Mg anode in an O2 atmosphere.

LiSiC.ff: (Li/Si/C)

S.B. Olou’ou Guifo, J.E. Mueller, D. van Duin, M.K. Talkhoncheh, and A.C.T. van Duin, Development and Validation of a ReaxFF Reactive Force Field for Modeling Silicon-Carbon Composite Anode Materials in Lithium-Ion Batteries, J. Phys. Chem. C, 2023, 127, 2818-2834

  • A forcefield developed for SiC anode material for lithium-ion batteries.

NiAl.ff: (Ni/Al)

W. Du, X. Fan, H. Li, D. Zhai, and Y, Liu, Development of a Ni–Al reactive force field for Ni-based superalloy: revealing electrostatic effects on mechanical deformation, J. Mater. Res. Technol. 2023, 24, 4454-4467

  • A forcefield developed for Ni-Al superalloys

CHONSSiGeGaAg.ff: (C/H/O/N/S/Si/Ge/Ga/Ag)

F. Niefind, Q. Mao, N. Nayir, M. Kowalik, J.J. Ahn, A.J. Winchester, C. Dong, R.A. Maniyara, J.A. Robinson, A.C.T. van Duin, and S. Pookpanratana, Watching (De)Intercalation of 2D metals in Epitaxial Graphene: Insight to Role of Defects, Small, 2023, 11, 2306554

  • Study of de-intercalation of 2D Ag and Ga metals sandwiched between bilayer graphene and SiC.

CHOZn.ff: (C/H/O/Zn)

S.S. Han, S.H. Choib, and A.C.T. van Duin, Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force field, Chem. Commun. 2010, 46, 5713-5715

  • Study of the hydrolysis reactions and water stability of MOFs

CHONBAlSiCl.ff: (C/H/O/N/B/Al/Si/Cl)

N. Uene, T. Mabuchi, M. Zaitsu, S. Yasuhara, A.C.T. van Duin, and T. Tokumasu, Reactive Force Field Molecular Dynamics Studies of the Initial Growth of Boron Nitride Using BCl3 and NH3 by Atomic Layer Deposition, J. Phys. Chem. C, 2024, 128, 1075-1086

  • A new forcefield for atomic layer deposition of boron nitride thin film growth using BCl3 and NH3

IBrPbCs.ff: (I/Br/Pb/Cs)

M. Pols, A.C.T. van Duin, S. Calero, and S. Tao, Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations, J. Phys. Chem. C, 2024, 128, 4111-4118

  • Extension of a CsPbI3 force-field

  • Optimized using ParAMS

  • Can accurately reproduce finite-temperature effects of the material, such as phase transitions between various bulk phases of the inorganic perovskites.

HOAlSiNaK.ff: (H/O/Al/Si/Na/K)

Y. Zhang, X. Liu, A.C.T. van Duin, X. Lu, and E.J. Meijer, Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling, J. Chem. Phys. 2024, 160, 094103

  • Parametrized using DFT data

  • Intended for high temperature and pressure conditions

CHOMnLiFNSP.ff: (C/H/O/Mn/Li/F/N/S/P)

M.K. Talkhoncheh, H. Ghods, M. Doosthosseini, J. Silberberg, I. Kyprianou, and A.C.T. van Duin, Development of the ReaxFF Reactive Force Field for Li/Mn/O Battery Technology with Application to Design Self-Healing Cathode Electrolyte Interphase, J. Phys. Chem. C, 2024, 128, 6538-6550

  • Derived from the Li/Mn/C/H/O force field by W.Y. Tsai, S.B. Pillai, K. Ganeshan, S. Saeed, Y. Gao, A.C.T. van Duin, V. Augustyn, and N. Balke, Effect of Electrode/Electrolyte Coupling on Birnessite (δ-MnO2) Mechanical Response and Degradation, ACS Appl. Mater. Interfaces, 2023, 15, 26120-26127

  • Parametrized using DFT data

CHOCrNiFLiNaK.ff: (C/H/O/Cr/Ni/F/Li/Na/K)

H. Arkoub, S. Dwivedi, A.C.T. van Duin, and M. Jin, A reactive force field approach to modeling corrosion of NiCr alloys in molten FLiNaK salts, Appl. Surf. Sci. 2024, 655, 159627

  • The original paper describes systems used for force field training in detail

  • The Ni/Cr/F part was parametrized using small metal fluoride clusters and F on surface