Lennard-Jones chain mixtures: radial distribution functions from Monte Carlo simulation

Radial distribution functions are calculated for binary Lennard-Jones chain mixtures from Monte Carlo simulation. Average and end-to-end inter- and intrachain radial distribution functions are calculated, ten for a binary mixture and four for a pure component. The effects of density, concentration,...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Molecular physics 1999-11, Vol.97 (9), p.997-1008
Hauptverfasser: VON SOLMS, N., CHIEW, Y. C.
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:Radial distribution functions are calculated for binary Lennard-Jones chain mixtures from Monte Carlo simulation. Average and end-to-end inter- and intrachain radial distribution functions are calculated, ten for a binary mixture and four for a pure component. The effects of density, concentration, temperature, chain length, Lennard-Jones size and energy parameters are investigated. It is found that intrachain radial distribution functions are largely independent of density except at very high densities, where they start to take on a structure tending towards that of a crystal lattice. In addition, the effect of using different distribution functions to calculate the associating contribution in statistical associating fluid theory (SAFT) is examined. Further, the effect of using short chain fluids rather than the monomer unit as the reference system in the calculation of the pressure and free energy of chain fluids in first-order thermodynamic perturbation theory (TPT) is examined. It is found that the choice of reference radial distribution function has a marked effect on the calculation of thermodynamic properties through the use of SAFT and TPT.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268979909482902