TY - JOUR
T1 - Integral equation and Monte Carlo simulation studies of clusters in infinitely dilute supercritical solutions
AU - Tanaka, H.
AU - Shen, J. W.
AU - Nakanishi, K.
AU - Zeng, X. C.
N1 - Funding Information:
The presenct alculationhsa veb eenc arriedo ut at the SupercomputLear boratoryI,n stitutef or Chemical ResearchK, yoto Universitya nd the Computer Center of the Institute for Molecular Science, Okazaki,J apan. XCZ would also like to thank the support of the US National Science Foundation throughG rant INT-9403026a nd by the Research Council of the Universityo f Nebraska-LincolAn.c - knowledgemeinst also made to the donorso f the PetroleumR esearchFu nda dministerebdy the American Chemical Society for supporto f this work, underG rantN o. 29062-AC9.
PY - 1995/6/9
Y1 - 1995/6/9
N2 - We present a systematic study of both the size and attractive interaction strength effects on solvent clustering in infinitely dilute supercritical solutions. Both integral equation and computer simulation methods are brought to bear. We argue that monitoring the net local solvent density change due to the presence of the solute as well as residual solute chemical potential offers a predictive way of identifying clustering or declustering in infinitely dilute supercritical solutions. Phase diagram-like figures can be obtained, wherein the 'phase boundaries' divide the solvent enrichment (or effective attraction) from the solvent depletion (or effective repulsion) region. In conjunction with the corresponding states analyses these diagrams can provide a useful semiquantitative means of predicting the nature of solvation in many supercritical fluid systems.
AB - We present a systematic study of both the size and attractive interaction strength effects on solvent clustering in infinitely dilute supercritical solutions. Both integral equation and computer simulation methods are brought to bear. We argue that monitoring the net local solvent density change due to the presence of the solute as well as residual solute chemical potential offers a predictive way of identifying clustering or declustering in infinitely dilute supercritical solutions. Phase diagram-like figures can be obtained, wherein the 'phase boundaries' divide the solvent enrichment (or effective attraction) from the solvent depletion (or effective repulsion) region. In conjunction with the corresponding states analyses these diagrams can provide a useful semiquantitative means of predicting the nature of solvation in many supercritical fluid systems.
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U2 - 10.1016/0009-2614(95)00416-2
DO - 10.1016/0009-2614(95)00416-2
M3 - Article
AN - SCOPUS:0001023055
SN - 0009-2614
VL - 239
SP - 168
EP - 172
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -