Rast, Sebastian and Fries, Pascal H. and Krienke, Hartmut (2009) Analysis of the First Bridge Diagram of Liquid Bromine. ACTA CHIMICA SLOVENICA, 56 (1). pp. 180-187. ISSN 1318-0207,
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The first bridge diagrams of the classical theory of liquids are discussed for two fluids of Lennard-Jones spheres and for a fluid of a two-centre Lennard-Jones model of liquid bromine. The bridge diagram of liquid bromine is calculated using a biased Monte-Carlo method. We investigate the first bridge diagrams, the bonds of which are either Mayer functions f or total correlation functions h. The Mayer f-bond representation leads to very high values of the first bridge diagram, which can not be used alone in a truncated expansion of the diagrammatic series of the bridge function. We analyse the origin of these high values. In the case of the h-function representation, the bridge function series truncated to the sole first bridge diagram is introduced into the closure of the Ornstein-Zernike equation and leads to some improvement of the pair distribution function upon the HNC result, as compared to the exact simulated values.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | INTEGRAL-EQUATION THEORY; HARD-SPHERE FLUID; COMPUTER-SIMULATION; RELAXATION DISPERSION; (CH3)(4)N+ PROTONS; PAIR POTENTIALS; WATER; COEFFICIENTS; MIXTURES; CLOSURE; Bridge function; molecular Ornstein-Zernike equation; liquid bromine |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 Oct 2020 11:10 |
| Last Modified: | 07 Oct 2020 11:10 |
| URI: | https://pred.uni-regensburg.de/id/eprint/29596 |
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