AIREBO-M: a reactive model for hydrocarbons at extreme pressures

The Adaptive Intermolecular Reactive Empirical Bond Order potential (AIREBO) for hydrocarbons has been widely used to study dynamic bonding processes under ambient conditions. However, its intermolecular interactions are modeled by a Lennard-Jones (LJ) potential whose unphysically divergent power-la...

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Bibliographische Detailangaben
Veröffentlicht in:	The Journal of chemical physics 2015-01, Vol.142 (2), p.024903-024903
Hauptverfasser:	O'Connor, Thomas C, Andzelm, Jan, Robbins, Mark O
Format:	Artikel
Sprache:	eng
Schlagworte:	ACCURACY ALKANES COMPRESSION CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY First principles GRAPHITE Hydrocarbons LAYERS LENNARD-JONES POTENTIAL Mathematical models MORSE POTENTIAL ORTHORHOMBIC LATTICES Physics POLYETHYLENES PRESSURE DEPENDENCE PRESSURE RANGE GIGA PA THERMODYNAMICS
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