The correlations in a star molecule fluid. Integral equation theory and Monte Carlo study
作者:
Yurko Duda,
Ian Garcia,
Andrij Trokhymchuk,
Douglas Henderson,
期刊:
Molecular Physics
(Taylor Available online 2000)
卷期:
Volume 98,
issue 17
页码: 1287-1293
ISSN:0026-8976
年代: 2000
DOI:10.1080/002689700413541
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The structure of a starlike molecule (SLM) fluid with four arms of different length is studied by applying the associative Percus–Yevick integral equation (IE) theory and canonical Monte Carlo (MC) simulations. In the IE study the SLM fluid is modelled by a fluid of hard spheres with four associative sites on each sphere while the MC has been performed for a freely-joined tangent hard sphere fluid. The total radial distribution functions have been calculated in both approaches for different volume fraction regimes and different arm lengths. It is shown that the associative IE theory predicts the structure of SLM fluid best for relatively long arms and at high densities. Additionally, the dependence of the SLM centre–centre correlations on the functionality and fluid particle density has been analysed using the MC results.
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