Intermolecular interactions and local density augmentation in supercritical solvation: A survey of simulation and experimental results

Journal of Physical Chemistry A

Volumn 104, Issue 30, 2000, Pages 6924-6939

  Song, W ^a   Biswas, R ^a   Maroncelli, M ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; DISSOLUTION; MOLECULAR DYNAMICS; QUANTUM THEORY; SOLVENTS;

INTERMOLECULAR INTERACTIONS; INTERMOLECULAR POTENTIAL FUNCTIONS; LOCAL DENSITY AUGMENTATION; SOLVATION;

SUPERCRITICAL FLUIDS;

EID: 0034248103     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000888d     Document Type: Article

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74. max) does not vary greatly: a value of 2.5 ± 0.5(1σ) is found for a wide variety of systems.
75. We take 14 (out of 16) simulations, the number of distinct solute/ solvent combinations, to be the size of the "independent" data set examined. Similarly, for the experimental data set we take the number of independent points to be 38 (out of the 52 data sets listed in Table 5).
76. 2, ethane, fluoroform) are compared. No significant differences were found for such single-solvent correlations compared to what is observed with the complete set of experimental data.
77. For completeness we examined multiple linear regressions between the augmentation measures and the various quantities listed in Table 6. These multiple regressions did not provide significant improvements over the best single-variable correlations already discussed.
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