THE STRUCTURE OF FLUID CARBON-DIOXIDE BY NEUTRON-DIFFRACTION AT HIGH-PRESSURE AND BY RISM CALCULATIONS

被引:31
作者
BAUSENWEIN, T
BERTAGNOLLI, H
GUTWERK, D
TODHEIDE, K
CHIEUX, P
机构
[1] UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,W-7500 KARLSRUHE,GERMANY
[2] INST MAX VON LAUE PAUL LANGEVIN,F-38042 GRENOBLE,FRANCE
关键词
D O I
10.1080/00268979200101211
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
High-pressure neutron diffraction measurements on fluid carbon dioxide are reported. At the supercritical temperature of 380 K, the density of the fluid was varied by almost a factor of two from 0.5 to 0.9 g cm-3. Some aspects of the experiment and the data evaluation are mentioned, and the intramolecular structural parameters are given. The measurements were performed to assess the usefulness of some three-centre pair potentials reported in the literature by means of reference-interaction-site-model (RISM) calculations with regard to their applicability to reproduce the short-range order of that polar liquid. The hyper-netted-chain (HNC) and Percus-Yevick-Allnatt (PYA) closure relations were tested by comparison with the results of molecular dynamics calculations. The density dependent measurements proved to be useful for assessing the individual potentials.
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页码:127 / 141
页数:15
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