Simulation Algorithm That Conserves Energy and Momentum for Molecular Dynamics of Systems Driven by Switching Potentials | Zendy

Christopher G. Jesudason | Zendy

Open Access

Simulation Algorithm That Conserves Energy and Momentum for Molecular Dynamics of Systems Driven by Switching Potentials

Author(s) -

Christopher G. Jesudason

Publication year - 2009

Publication title -

mathematical problems in engineering

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.262

H-Index - 62

eISSN - 1026-7077

pISSN - 1024-123X

DOI - 10.1155/2009/215815

Subject(s) - molecular dynamics , momentum (technical analysis) , crossover , hysteresis , energy (signal processing) , algorithm , non equilibrium thermodynamics , statistical physics , potential energy , physics , computer science , thermodynamics , chemistry , classical mechanics , computational chemistry , finance , quantum mechanics , artificial intelligence , economics

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

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research