Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima
Helena L. Pi, Juan L. Aragones, Carlos Vega, Eva G. Noya, Jose L. F. Abascal, Miguel A. Gonzalez, Carl McBride
The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable of reproducing a number of these anomalies. Using molecular dynamics simulations we investigate both the maximum in density and the minimum in the isothermal compressibility along a number of isobars. It is shown that the model correctly describes the decrease in the temperature of the density maximum with increasing pressure. At atmospheric pressure the model exhibits an additional minimum in density at a temperature of about 200K, in good agreement with recent experimental work on super-cooled confined water. The model also presents a minimum in the isothermal compressibility close to 310K. We have also investigated the atmospheric pressure isobar for three other water models; the SPC/E and TIP4P models also present a minimum in the isothermal compressibility, although at a considerably lower temperature than the experimental one. For the temperature range considered no such minimum is found for the TIP5P model.
Analytic application of the mean crossover function to the description of the isothermal compressibility of xenon
我们使用平均交叉函数[Garrabos和Bervillier，Phys Rev. E 74，021113（2006）]，该平均交叉函数是根据应用于三维$Φ_{d}^{4}(n)$模型的大规模重整化方案的有界结果估计的（$d=3$）和标量序参量（$n=1$）[Bagnuls和Bervillier，Phys.Rev.E65，066132（2002）]，描述了氙在均匀前渐近区域中沿临界等容线的等温压缩性的奇异行为。交叉描述的有效范围和伊辛性质是根据单个比例因子来讨论的，该比例因子的值可以在伊辛式前渐近域之外进行分析估计。
Density Functional Theory Predictions of Derivative Thermodynamic Properties of a Confined Fluid
New Jersey Institute of Technology（新泽理工学院）；Otto H. York Department of Chemical and Materials Engineering, New Jersey Institute of Technology（新泽理工学院 Otto H. York 化学与材料工程系）；Institut für Nichtklassische Chemie e. V.（非经典化学协会）
Thermodynamics of the nonrelativistic free-electron Fermi gas in one, two, and three dimensions from the degenerate to the nondegenerate temperature regime
