A computer simulation study of idealized model tetrahedral molecules
- 20 June 1986
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 58 (3) , 615-625
- https://doi.org/10.1080/00268978600101421
Abstract
We report the results of computer simulations of a model fluid composed of highly idealized tetrahedral molecules. Each molecule consists of four hard, smooth, line segments, forming a rigid unit representing the molecular bonds. The simulations show the influence of ‘chattering’ collisions on single-particle time correlation functions, with clear deviations from Enskoglike behaviour even at low densities. Nonetheless, the J-diffusion model describes reorientational correlation functions quite well. It proved impossible to detect non-spherical symmetry components of these functions at the densities studied.Keywords
This publication has 17 references indexed in Scilit:
- Molecular dynamics for discontinuous potentialsMolecular Physics, 1984
- Phase Diagram of a System of Hard EllipsoidsPhysical Review Letters, 1984
- Molecular dynamics study of the dynamical properties of an assembly of infinitely thin hard rodsMolecular Physics, 1983
- Molecular dynamics of rigid and non-rigid necklaces of hard discsMolecular Physics, 1980
- Computer simulations of a rough sphere fluid IPhysica A: Statistical Mechanics and its Applications, 1979
- Molecular dynamics simulation of polymer chains with excluded volumeJournal of Physics A: General Physics, 1978
- Molecular dynamics simulation of a fluid of hard spherocylindersThe Journal of Chemical Physics, 1977
- Computer simulations of polyatomic molecules - I. Monte Carlo studies of hard diatomicsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1976
- Molecular dynamics of the rough sphere fluid. I. Rotational relaxationThe Journal of Chemical Physics, 1975
- Equation of state for systems of hard non-spherical moleculesChemical Physics Letters, 1973