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Solvation pressure in chloroform

Hubel, H, Faux, DA, Jones, RB and Dunstan, DJ (2006) Solvation pressure in chloroform JOURNAL OF CHEMICAL PHYSICS, 124 (20). ? - ?. ISSN 0021-9606


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Molecular dynamics (MD) simulations of chloroform vapor and liquid at normal temperature and pressure and liquid under hydrostatic pressure are presented, giving bond lengths and vibrational frequencies as functions of pressure. The change in bond lengths between vapor and liquid at normal temperature and pressure is consistent with a pressure equivalent to the cohesive energy density (CED) of the liquid, supporting the solvation pressure model which predicts that solvated molecules or nanoparticles experience a pressure equal to the CED of the liquid. Experimental data for certain Raman frequencies of chloroform in the vapor phase, in the liquid, and in the liquid under pressure are presented and compared to MD. Results for C-Cl vibrational modes are in general agreement with the solvation pressure model whereas frequencies associated with the C-H bond are not. The results demonstrate that masking interactions exist in the real liquid that can be reduced or eliminated in simplified simulations.

Item Type: Article
Uncontrolled Keywords: Science & Technology, Physical Sciences, Physics, Atomic, Molecular & Chemical, Physics, INTERMOLECULAR FORCES, MOLECULES, LIQUIDS, FREQUENCY, POLYMERS, THERMODYNAMICS, DENSITY, BAND, BOND
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Divisions: Faculty of Engineering and Physical Sciences > Electronic Engineering > Advanced Technology Institute > Theory and Computation
Depositing User: Mr Adam Field
Date Deposited: 27 May 2010 14:09
Last Modified: 23 Sep 2013 18:28

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