Accurate and Compatible Force Fields for Molecular Oxygen, Nitrogen, and Hydrogen to Simulate Gases, Electrolytes, and Heterogeneous Interfaces
Shiyi Wang, Kaiyi Hou, Hendrik Heinz
Abstract
adsorption in zeolites, showing <5% deviation in adsorption energies measured in experiments without additional fitting parameters. We discuss the chemical interpretation of all parameters and explain the reasons for discrepancies in earlier models. Compatibility with the Interface Force Field (IFF), CHARMM, AMBER, OPLS-AA, GROMOS, DREIDING, CVFF, PCFF, COMPASS, and QM/MM methods enables reliable simulations of gases and liquid/solid interfaces with biopolymers, minerals, and metals. The parametrization protocol can be applied to similar molecules.
Topics & Concepts
Force field (fiction)AdsorptionChemistryVaporizationMoleculeMolecular dynamicsThermodynamicsChemical physicsHydrogen bondPhysical chemistryComputational chemistryOrganic chemistryPhysicsQuantum mechanicsSpectroscopy and Quantum Chemical StudiesElectrocatalysts for Energy ConversionMachine Learning in Materials Science