Molecular Dynamic simulations based on a reactive force field (ReaxFF) have been shown to be the most appropriate method to characterize the adsorption of droplets of cysteine molecules on TiO2 rutile (110) slabs producing results...
Understanding of the structural, and kinetic behavior of the sulfur cathode materials are crucial for designing high performance Li-S batteries. In a recent study, ReaxFF molecular dynamics simulations has been utilized to study sulfur cathode...
Lithium released from the anode is a highly exothermic process in lithium-sulfur batteries, and as such can lead to reactions with the electrolyte. In a recent ReaxFF study, the lithium discharge from a single-walled carbon...
The growth of TiO2 nano-particles has been studied with reactive molecular dynamics (ReaxFF) by researchers from Penn State. While in vacuum the particles aggregate in the orientation of approach, in aqueous phase the nanocrystals have...
Researchers from Penn State studied the adsorption and dissociation of water on various anatase surfaces and rutile (110) at various coverages with a newly developed reactive force field. The reactive MD calculations agree with previous...
Modeling the detailed chemical reaction dynamics of a complex system at the atomistic level is computationally too demanding for quantum-chemical methods and impossible with traditional force fields based on equilibrium properties. In the ReaxFF force...