首页> 外文期刊>journal of chemical physics >Dielectric relaxation in water. Computer simulations with the TIP4P potential
【24h】

Dielectric relaxation in water. Computer simulations with the TIP4P potential

机译:Dielectric relaxation in water. Computer simulations with the TIP4P potential

获取原文
           

摘要

In this second paper in a series of systematic investigations seeking to relate the dielectric properties of water to the features of the intermolecular potential, extensive molecular dynamics simulations with the empirical TIP4P effective pair potential are compared with the experimental data for water as well as with the results reported previously for the MCYabinitiomodel. The frequency dependence of the dielectric constant obtained for the two models is contrasted with the predictions of a Mori threehyphen;variable theory and analyzed in detail using a phenomenological description of dielectric relaxation. It is shown that both models are capable of reproducing all reorientational processes observed in the experimental spectrum. However, qualitative agreement with the experimental results for the Debye relaxation time and the static Kirkwoodghyphen;factorgKis only obtained with the TIP4P model, although the values are still too low and part;gK/part;Thas the wrong sign. The differences between the models are interpreted as being due to the different position chosen for the center of negative charge, and it is argued that moving the latter further towards the oxygen would, for simple rigid point charge models, yield considerably improved agreement with experiment.

著录项

获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号