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Computer simulation of wavevector-dependent dielectric properties of polar and nondipolar liquids

 

作者: Branka M. Ladanyi,   Baw-Ching Perng,  

 

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

页码: 250-264

 

ISSN:0094-243X

 

年代: 1999

 

DOI:10.1063/1.1301531

 

出版商: AIP

 

数据来源: AIP

 

摘要:

There has been longstanding interest in computer simulation of finite-wavevector(k)dielectric properties of fluids. Wavevector dependence can be used to obtain measurable dielectric properties by extrapolation tok=0of the finite-ktransverse&khgr;T0(k,&ohgr;)and longitudinal&khgr;L0(k,&ohgr;)dielectric susceptibility components. These components, especially&khgr;L0(k,&ohgr;),are of interest in their own right since they serve as input to nonlocal dielectric theories of electrostatic solvation. The formulation of&khgr;L0(k,&ohgr;)in terms of charge instead of longitudinal dipole density fluctuations makes it possible to extend finite-kdielectric theory to nondipolar fluids. Using the results obtained in our group for thek-depended dielectric susceptibilities of several nonpolarizable model liquids, we illustrate how they vary with the properties of molecules and their interactions, such as charge distribution, polarity, and hydrogen bonding. ©2000 American Institute of Physics.

 

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