A minimalist's reactive potential for efficient molecular modelling of chemistry

作者：Shi Yunfeng^*

来源：Molecular Simulation, 2015, 41(1-3): 3-12.

DOI：10.1080/08927022.2014.918975

• nanoporous carbon
• detonation
• catalytic chemical reaction
• molecular dynamics
• reactive force field

We review a minimalist's reactive force field, reactive state summation (RSS) potential. The essence of RSS potential scheme is to model each reactive state by individual non-reactive force fields, then modulate each term by a reaction-coordinate-dependent weight function, finally sum together to obtain the reactive potential. Compared with existing reactive potentials, RSS potential is easier to formulate and parameterise and is computationally efficient, at the expense of lesser accuracy. Thus, RSS potential can be regarded as a 'reactive Lennard-Jones' potential. Three exemplary RSS potentials are described in the context of their respective chemical systems: RSS-nitrogen for modelling detonation, RSS-carbon for modelling pyrolysis of activated carbon and RSS-fuel-catalyst for modelling catalytic chemical reaction.

• 出版日期2015-2-11