Isobaric molecular dynamics simulations of hard sphere systems
Journal Article
·
· Physical Review E
We describe an implementation of the Andersen algorithm for simulating the molecular dynamics in the isobaric isoenthalpic (NPH) ensemble for the hard sphere potential. The work is based on the adaptation of the Andersen algorithm to hard spheres by de Smedt For a hard sphere system in the NPH ensemble, the particle velocities are not constant between collisions and we describe an efficient method for handling this part of the dynamics. The method is extended to give an NPT ensemble simulation of hard sphere systems by applying an ad hoc rescaling of the velocities. The accuracy of the algorithms is tested by comparison with traditional NVE simulation results for the structural, thermodynamic, and transport properties.
- Sponsoring Organization:
- (US)
- OSTI ID:
- 40203334
- Journal Information:
- Physical Review E, Journal Name: Physical Review E Journal Issue: 6 Vol. 63; ISSN 1063-651X
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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