{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T10:49:38Z","timestamp":1760266178058},"reference-count":22,"publisher":"AIP Publishing","issue":"9","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2001,9,1]]},"abstract":"<jats:p>This paper is devoted to an investigation of the local order in hexafluorobenzene by neutron diffraction and molecular-dynamics simulations. Experimentally, the fluid has been studied under isobaric (P\u223c16\u200aMPa) and isothermal (T\u223c573\u200aK) conditions in a broad density domain ranging from the liquid value (\u03c1\u223c1600 kg\u200am\u22123) down to typical densities on the supercritical domain (\u03c1\u223c60 kg\u200am\u22123). It is found that the translational ordering, which is characterized by two well defined shells of neighboring molecules at ambient conditions, is gradually weakened and extends only to the first shell as the density decreases in the supercritical domain. This behavior is in full agreement with the general trend reported for the positional ordering in our previous investigations for some cyclic molecules. In marked contrast, the short range orientational ordering existing in the first shell of molecule is almost preserved. It is found that parallel and perpendicular configurations of a pair of neighboring molecules coexist, although parallel configurations are found predominant at the shortest intermolecular distances. Finally, the structural evolution in the three fluids, hexafluorobenzene, benzene and 1,3,5-trifluorobenzene are comparatively discussed. It is argued that the orientational ordering in the hexafluorobenzene is closer to that existing in 1,3,5-trifluorobenzene than in liquid benzene. However, no presence of stacked dimers (C6F6)2 have been revealed from both experimental and simulated structural analyze.<\/jats:p>","DOI":"10.1063\/1.1389292","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T14:18:02Z","timestamp":1027693082000},"page":"4239-4248","update-policy":"http:\/\/dx.doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":11,"title":["A structural study of the hexafluorobenzene from liquid to supercritical conditions using neutron diffraction and molecular dynamics"],"prefix":"10.1063","volume":"115","author":[{"given":"Yann","family":"Danten","sequence":"first","affiliation":[{"name":"Laboratoire de Physico-Chimie Mol\u00e9culaire, CNRS (UMR 5803), Universit\u00e9 Bordeaux I, 351 Cours de la Lib\u00e9ration 33405\u2009Talence Cedex, France"}]},{"given":"M. Isabel","family":"Caba\u00e7o","sequence":"additional","affiliation":[{"name":"Centro de F\u0131\u0301sica da Mat\u00e9ria Condensada UL, Av. Prof. Gama Pinto 2, 1694-003 Lisboa Codex and Departamento de F\u0131\u0301sica, Instituto Superior T\u00e9cnico, Av. Rovisco Pais 1049-001\u2009Lisboa, Portugal"}]},{"given":"Thierry","family":"Tassaing","sequence":"additional","affiliation":[{"name":"Laboratoire de Physico-Chimie Mol\u00e9culaire, CNRS (UMR 5803), Universit\u00e9 Bordeaux I, 351 Cours de la Lib\u00e9ration 33405\u2009Talence Cedex, France"}]},{"given":"Marcel","family":"Besnard","sequence":"additional","affiliation":[{"name":"Laboratoire de Physico-Chimie Mol\u00e9culaire, CNRS (UMR 5803), Universit\u00e9 Bordeaux I, 351 Cours de la Lib\u00e9ration 33405\u2009Talence Cedex, France"}]}],"member":"317","reference":[{"key":"2024021015405165500_r1","first-page":"262","volume":"120","year":"1996","journal-title":"Chem. Phys. 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