Included Forcefields (development)

See also Included Forcefields (released version)

Description of ReaxFF force fields

Disclaimer: Using these forcefields for systems they have not been explicitly trained against may produce unrealistic results. Please see the full manuscripts for more detailed information.

The force field files used by the SCM version of ReaxFF are compatible with those used by the original ReaxFF code. So if you have the force field information from somewhere else you can just use it (save it in a text file, and select it in ADFinput via the Other... option).

There are currently two major groupings (i.e., the 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, 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 Journal of Materials Chemistry 20, (2010), 10431-10437 http://dx.doi.org/10.1039/C0JM01556C
  • Au/C/S/H: T.T. Jarvi, A.C.T. van Duin, K. Nordlund, and W.A. Goddard Development of interatomic ReaxFF potentials for Au-S-C-H systems Journal of Physical Chemistry C 115, (2011), 10315-10322 http://dx.doi.org/10.1021/jp201496x
  • C/O/H/S: Rahaman, O., van Duin, A. C. T., Goddard, W. A., III, and Doren, D. J. Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization Journal of Physical Chemistry B 115 (2011), 249-261 http://dx.doi.org/10.1021/jp108642r
  • The forcefield does not include Au/N parameters
  • Branch: water.
CHO.ff: (C/H/O) Hydrocarbon oxidation

K.Chenoweth, A.C.T. van Duin, W. A. Goddard 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:
  • 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. Journal of Physical Chemistry A (2010), 114, 12561-1257 http://dx.doi.org/10.1021/jp1080302
  • F.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 http://dx.doi.org/10.1016/j.combustflame.2011.10.022
  • The C/H/O parameters are the same as in the CHO forcefield, with added S/C, S/H and S/O descriptions. This force field was used in Castro et al, Combustion and Flame 2011
  • The Boron and Nitrogen parameters are based on (but not identical to) the parameters used in Weismiller et al, JPC-A 2010.
  • 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 114 (2010), 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 http://dx.doi.org/10.1021/jp102272z
  • Branch: water.
FeOCHCl.ff: (Fe/O/C/H/Cl)

M.Aryanpour, A.C.T. van Duin, 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 114 (2010), 3556-3568 http://dx.doi.org/10.1021/jp9090415
  • 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.
HE.ff: (C/H/O/N) RDX/High Energy

L.Z. Zhang, A.C.T. van Duin, S.V. Zybin, and W.A. Goddard Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field Journal of Physical Chemistry 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, 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 Journal of Physical Chemistry A (2009) 113, 10619-10640 http://dx.doi.org/10.1021/jp901353a
  • 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 supplimental material from Phys. Rev. Lett. 2003, 91, 098301 for a detailed description of the parameterization of this force field.
  • 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 Modeling the sorption dynamics of NaH using a reactive force field Journal of Chemical Physics 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, 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 Journal of Physical Chemistry 2012 116, 16111-16121

  • The included forcefield is based on the Newsome reference, with slightly improved parameters by van Duin et al.
  • Branch: combustion.
VOCH.ff: (V/O/C/H)

K.Chenoweth, A.C.T. van Duin, P. Persson, M.J. Cheng, J. Oxgaard, W.A. Goddard 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, K. Hermannson A reactive force field (ReaxFF) for zinc oxide Surface Science 2008, 602, 1020-1031

  • updated version published by: D. Raymand, A.C.T. van Duin, D. Spangberg, W.A. Goddard, K. Hermansson Water adsorption on stepped ZnO surfaces from MD simulation Surface Science 2010, 604, 9-10, 741-752 http://dx.doi.org/10.1016/j.susc.2009.12.012
  • 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 International Journal of Hydrogen Energy 36 (2011), 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 (6), 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 The Journal of Physical Chemistry A, 2011, 115(40), 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 Journal of Physical Chemistry B 115 (2011), 249-261.

  • C/O/H parameters only. 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 (49), pp 12163–12174 http://dx.doi.org/10.1021/jp308507x
  • Not all cross-terms 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, 115, 10315-10322 (2011)

  • Branch: combustion.
AuSCH_2013.ff: (Au/S/C/H)

Gyun-Tack Bae and Christine M. Aikens Improved ReaxFF Force Field Parameters for Au-S-C-H Systems Journal of Physical Chemistry A 2013 117 (40), 10438-10446

  • Based upon: T.T. Jarvi, A.C.T. van Duin, K. Nordlund, and W.A. Goddard Development of interatomic ReaxFF potentials for Au-S-C-H systems. Journal of Physical Chemistry C 115, (2011), 10315-10322.
  • yields improvements for bond bending potential energy surfaces
  • aimes 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 (19), pp 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 Journal of Materials Research / Volume 28 / Issue 03 / 2013, pp 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 112, 1392-1402 (2008)

  • 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, 112, 3133-3140 (2008)

  • 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, 109, 493-499 (2005)

  • 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, 115, 249-261 (2011)

  • 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 (1), pp 258-269

  • Aimed at oxygen interactions with realistic silica surfaces
  • Lines from the valence angle block was referring to non-existent atoms from the atomic block and thus was removed.
  • Branch: combustion.
CHOFe.ff: (C/H/O/Fe/Cl/Si/Al)

Chenyu Zou, A.C.T. Van Duin Investigation of Complex Iron Surface Catalytic Chemistry Using the ReaxFF Reactive Force Field Method JOM, December 2012, Volume 64, Issue 12, pp 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, A.C.T. van Duin Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations Combustion and Flame, Volume 160, Issue 4, April 2013, Pages 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, A.C.T. van Duin Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF Journal of Physical Chemistry A, 2012, 116 (11), pp 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 Modelling and Simulation in Materials Science and Engineering 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 The Journal of Chemical Physics 139, 044109 (2013)

  • 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 The Journal of Physical Chemistry C, 2014, 118 (9), pp 4967-4981

  • used in combination with a GCMC method
  • Branch: combustion.
Co.ff: (Co)

Xue-Qing 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 The Journal of Physical Chemistry C, 2014, 118 (13), pp 6882-6886

  • forcefield was generated using a recently developed Monte Carlo algorithm with simulated annealing.
  • Branch: combustion.
CHONSMgPNaCuCl.ff: (C/H/O/N/S/Mg/P/Na/Cu/Cl)

Susanna Monti, Cui Li, and Vincenzo Carravetta Reactive Dynamics Simulation of Monolayer and Multilayer Adsorption of Glycine on Cu(110) J. Phys. Chem. C, 2013, 117 (10), pp 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)

Md M. Islam, V.S. Bryantsev, 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 volume 161, issue 8, 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 (15), pp 2780-2787

  • comments in the forcefield file: interactions with water and Na+ Fogarty et al. JCP-2010 ; with glycine + C/H/F parameters; Si-F bond/offdiag/angle parameters; Si-S dummy parameters + S-O-H parameters(Yun 2012 Oct8) + H-F bond/offdiag (Jan14 2013 Joon) Jan31: added Zr/O/H/C
  • Branch: water.
TiClOH.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F)

Sung-Yup 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 (27), pp 5655-5663

  • adaptation/evolution of the TiOCHNCl.ff forcefield by Kim, S.-Y. et al.
  • 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 (12), pp 7029-7039

  • used to simulate methanol to olefin (MTO) reactions in H-ZSM-5 zeolite
  • Branch: water.
undocumented/NiCH.ff: (Ni/C/H/O/N/S/F/Pt/Cl)

Unknown No Name Not published

  • This forcefield is from april 2009, and is not published
  • Branch: combustion.
LiS.ff: (Li/S)

Md 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 behaviour 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, Qi 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 (22), pp 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”
  • The Aa atom type is a rename of the Zr atom type, which was defined twice.
  • Branch: combustion.
CHONSSiNaP.ff: (C/H/O/N/S/Si/Na/P)

Bo 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 (41), pp 12008-12016

  • The forcefield file mentions “Gly with dummy N-P parameters”
  • It was developed for studying Carbon dioxide interactions with the ionic liquid tetrabutylphosphonium glycinate, both physical and chemical absorption.
  • Several lines from valence angle block were referring to non-existent atoms from the atomic block and thus were 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 (5), pp 2156-2166

  • Used for studying Li/C systems with GCMC and MD
  • Also contains parameters for “Vi” and “Gl”, but these virtual elements are not mentioned in the paper
  • Parameters were fitted using a training set consisting, amongst 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 (12), pp 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.
  • The force field was developed 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 publication)
  • This forcefield is an extension of K.L. Joshi et al 2014, http://dx.doi.org/10.1039/C4CP02612H, all non-Cu parameters are the same.
  • 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, Yun Kyung 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

  • This forcefield is an extension of CHONSMgPNaCuCl.ff by S. Monti et al., J. Phys. Chem. C, 2013, 117 (10), pp 5221-5228, http://dx.doi.org/10.1021/jp312828d
  • Developed for peptide and protein simulations
  • 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)

Stijn Huygh, Annemie Bogaerts, Adri C.T. van Duin and Erik C. Neyts Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide Computational Materials Science, Volume 95, December 2014, Pages 579-591, ISSN 0927-0256

  • Forcefield developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases.
  • Forcefield seems to be based on TiOCHNCl.ff, http://dx.doi.org/10.1557/jmr.2012.367
  • 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 (12), pp 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 et al. 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, Volume 83, 15 January 2015, Pages 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 (24), pp 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 (4), pp 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 Surface Science 2016, Vol. 646, pp 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, Vol.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 (48), pp 12561-12572

  • forcefield designed for the study of Laser-induced incandescense 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 (5), pp 885-895

  • forcefield designed for studying the combustion of the high-energy material a-HMX
  • Branch: combustion.
Mue2016.ff: (C/H/O/S)

Julian Mueller and Bernd Hartke ReaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data; J. Chem. Theory Comput., 2016, xxx, xxx

  • 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)

Sung Jin Pai, Byung Chul Yeoa and Sang Soo Han Reactive force field for the improved design of liquid CBN hydrogen storage materials Phys. Chem. Chem. Phys., 2016, 18, pp 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 Surface Science, 2016, 645, pp 67-73

  • ReaxFF potential for Ag/Zn/O used to study Ag deposition on ZnO.
  • Branch: water.
AlCHO.ff: (Al/C/H/O)

Sungwook Hong and Adri 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 (17), pp 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, pp 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)

Susanna Monti, Vincenzo Carravetta, and Hans Ågren Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics J. Phys. Chem. Lett., 2016, 7 (2), pp 272-276

  • The force field was designed to study gold-protein interactions in water.
HOSiAlLi.ff: (H/O/Si/Al/Li)

Alireza Ostadhossein, Sung-Yup Kim, Ekin D. Cubuk, Yue Qi, and Adri 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 (13), pp 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)

Kichul 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 (9), pp 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)

Roger Smith, K. Jolley, C. Latham, M. Heggie, A van Duin, D. van Duin, Houzheng Wu A ReaXFF carbon potential for radiation damage studies Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Volume 393, 15 February 2017, Pages 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)

Rafik 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 (6), pp 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)

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 (48), pp 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 (18), pp 15848-15856

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