2006/07/20 by Lisandro Hernández de la Peña, Lisandro Hernandez de la Pena, Ramses van Zon +2 · 4 citations
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Protein Structure and Dynamics #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies #cond-mat.soft #cond-mat.stat-mech
paper · pdf · doi:10.1063/1.2434959
published as J. Chem. Phys. 126, 074106 (2007) · 14 pages, double column revtex
arxiv created 2006/07/20 · openalex publication_date 2007/02/20 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Event-driven molecular dynamics simulations are carried out on two rigid-body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous potentials are compared with simulations in which the molecules interact through standard continuous Lennard-Jones potentials. It is shown that under similar conditions of temperature and pressure, the rigid discontinuous molecular dynamics method reproduces the essential dynamical and structural features found in continuous-potential simulations at both gas and liquid densities. Moreover, the discontinuous molecular dynamics approach is demonstrated to be between 3 and 100 times more efficient than the standard molecular dynamics method depending on the specific conditions of the simulation. The rigid discontinuous molecular dynamics method is also applied to a discontinuous-potential model of a liquid composed of rigid benzene molecules, and equilibrium and dynamical properties are shown to be in qualitative agreement with more detailed continuous-potential models of benzene. The few qualitative differences in the angular dynamics of the two models are related to the relatively crude treatment of variations in the discontinuous repulsive interactions as one benzene molecule rotates by another.