Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes
MetadataShow full item record
A simple, yet robust variable timestep algorithm is developed for use in molecular dynamics simulations of energetic processes. Single-particle Kepler orbits are studied to study the relationship between trajectory properties and the critical timestep for constant integration error. Over a wide variety of conditions the magnitude of the maximum force is found to correlate linearly with the inverse critical timestep. Other quantities used in the literature such as the time derivative of the force and the product of the velocity and force also show reasonable correlations, but not to the same extent. Application of the corresponding metric ||Fmax||Δt||Fmax||Δt in molecular dynamics simulation of radiation damage in graphite shows that the scheme is both straightforward to implement and effective. In tests on a 1 keV cascade the timestep varies by over two orders of magnitude with minimal loss of energy conservation.
Showing items related by title, author, creator and subject.
Real time implementation of the BESS to smoothen the output power fluctuation of the variable speed wind turbine generatorSattar, A.; Al Durra, A.; Caruana, C.; Muyeen, S.M.; Tamura, J. (2012)In this paper, a grid connected variable speed wind turbine (VSWT) PMSG integrated with the NaS type battery energy storage system (BESS) is modeled in the Real Time Digital Simulator (RTDS) to analyze the performance in ...
King, Andrew; Jagannatha, Deepak (2009)Effective techniques for cooling electronic devices are essential for dealing with increasing heat loads associated with higher density manufacturing processes. Many conventional cooling techniques are reaching the limits ...
Sattar, A.; Al-Durra, A.; Muyeen, S.M. (2011)This paper concentrates on design and analysis of STATCOM connected at the wind farm terminal in real time environment using Real Time Digital Simulator (RTDS). This work is a part of power hardware-in-loop (PHIL) test ...