Temperature dependence of thermodynamic properties of a polarizable potential model of water

被引:26
作者
Jedlovszky, P
Vallauri, R
机构
[1] CUNY Mt Sinai Sch Med, Dept Physiol & Biophys, New York, NY 10029 USA
[2] Univ Trent, Dipartimento Fis, I-38050 Trento, Italy
[3] Univ Trent, Ist Nazl Fis Mat, I-38050 Trento, Italy
[4] Hungarian Acad Sci, Chem Res Ctr, Budapest, Hungary
关键词
D O I
10.1080/00268979909482916
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The temperature dependence of several thermodynamic properties of water is determined at atmospheric pressure by a set of computer simulations with a polarizable potential model. It is found that the maximum of the density occurs at the correct temperature, but the decrease in density with increasing temperature is more rapid than expected for real water. Consequently, the temperature dependence of other quantities, especially that of the thermal expansion coefficient, is reproduced with some inaccuracies. The model, however, turns out to be a definitive improvement over similar non-polarizable ones, for which the density maximum is either missing or found to be shifted considerably with temperature.
引用
收藏
页码:1157 / 1163
页数:7
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