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The pair distribution functions of the liquid alkali metals: Comparison between the VMHNC theory and molecular dynamics simulations

✍ Scribed by L.E. Gonzalez; D.J. Gonzalez; M. Silbert

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
408 KB
Volume
168
Category
Article
ISSN
0921-4526

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✦ Synopsis

We discuss the application of a recently proposed thermodynamically self-consistent integral equation, the variational modified hypernetted chain (VMHNC) approximation, to the study of the structural properties of liquid metals. We show a comparison between the structure of the liquid alkali metals, as obtained within the VMHNC, and molecular dynamics simulations carried out using the same potentials and parametrization.

The results show that the VMHNC is an accurate approximation for the study of the structure of liquid metals.

πŸ“œ SIMILAR VOLUMES

Molecular dynamics of 18-crown-6 complex
Molecular dynamics of 18-crown-6 complexes with alkali–metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database
✍ E.T.H. Leuwerink; S. Harkema; W.J. Briels; D. Feil πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 642 KB

## Abstract Complexes of 18‐crown‐6 with alkali–metal cations (Na^+^, K^+^, and Rb^+^), urea, and the uncomplexed crown ether were studied __in vacuo__ with the molecular dynamics method. Conformational data from these calculations (simulation times in the range from 6–15 ns) was compared with info