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An improved compressible electrostatic continuum model for solvation in supercritical water

 

作者: Susan C. Tucker,   James T. Vivian,  

 

期刊: AIP Conference Proceedings  (AIP Available online 1999)
卷期: Volume 492, issue 1  

页码: 359-381

 

ISSN:0094-243X

 

年代: 1999

 

DOI:10.1063/1.1301537

 

出版商: AIP

 

数据来源: AIP

 

摘要:

Our previously published, grid-based compressible electrostatic continuum model [1] includes explicit treatment of electrostriction, a nonlinear dielectric effect. An improved version of this method, which more accurately treats the solvent-solute cavity dielectric boundary, is presented and tested against the model of Wood, Quint and Grolier [2] for the case of a spherical ion in supercritical water atT=653&hthinsp;K.This application illustrates the importance of electrostriction—and thus also of models which explicitly include this effect—for solvation in supercritical water. ©2000 American Institute of Physics.

 

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