TY - JOUR
A2 - Warminski, Jerzy
AU - Jesudason, Christopher G.
PY - 2009
DA - 2009/09/06
TI - Simulation Algorithm That Conserves Energy and Momentum for Molecular Dynamics of Systems Driven by Switching Potentials
SP - 215815
VL - 2009
AB - Whenever there exists a crossover from one potential to another, computational problems are introduced in Molecular Dynamics (MD) simulation. These problem are overcome here by an algorithm, described in detail. The algorithm is appliedto a 2-body particle potential for a hysteresis loop reaction model. Extreme temperatureconditions were applied to test for algorithm effectiveness by monitoringglobal energy, pressure and temperature discrepancies in an equilibrium system. No net rate of energy and other flows within experimental error should be observed,in addition to invariance of temperature and pressure along the MD cell for the saidsystem. It is found that all these conditions are met only when the algorithm is applied. It is concluded that the method can easily be extended to NonequilibriumMD (NEMD) simulations and to reactive systems with reversible, non-hysteresisloops.
SN - 1024-123X
UR - https://doi.org/10.1155/2009/215815
DO - 10.1155/2009/215815
JF - Mathematical Problems in Engineering
PB - Hindawi Publishing Corporation
KW -
ER -