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Dihedral angle distribution in liquid n-butane: Molecular dynamics simulations (1986)

Wielopolski, P. A. ; Smith, E. R.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 84 (1986), S. 6940-6942

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ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: We report molecular dynamics simulations of n-butane at the B1 state point of Ryckaert and Bellemans [Chem. Phys. Lett. 30, 23 (1975); Discuss. Chem. Soc. 6, 695 (1978)]. The results confirm those of Edberg et al. (preceding paper) in that we found 58.5±1.0% of the molecules in the trans state as opposed to the value of 54% reported by Ryckaert and Bellemans.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.450614

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Digitale Medien

Molecular dynamics of stage 3 cesium intercalated graphite C36Cs (1989)

Wielopolski, P. A. ; White, J. W.

Springer

International journal of thermophysics 10 (1989), S. 1221-1228

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ISSN: 1572-9567

Schlagwort(e): cesium ; computer simulations ; intercalation ; molecular dynamics ; radial distribution function

Quelle: Springer Online Journal Archives 1860-2000

Thema: Physik

Notizen: Abstract Stage 3 casium intercalated graphite is simulated. The dependence of the structural properties of the simulated system on the barrier height of the graphite periodic potential is shown. The periodic component of the radial distribution function g(r) due to the substrate modulation potential is clearly visible. It appears as a result of the delicate balance between the in-plane cesium-cesium interactions and the substrate modulation potential.