Faculdade UnB Planaltina, Universidade de Brasília, 73300-000 Planaltina-DF, Brazil.
J Chem Phys. 2011 Jan 14;134(2):024511. doi: 10.1063/1.3522772.
We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and thermodynamic response functions are found. When the hydrogen bond (molecules separated by holes) is more attractive than the van der Waals interaction (molecules in contact) a transition between two fluid structures is found at null temperature and high pressure. This transition is analogous to a 'critical point' and intimately connects the anomalies in density and in thermodynamic response functions. Monte Carlo simulations were performed in the neighborhood of this transition and used to calculate the self diffusion constant, which increases with density as in liquid water.
我们研究了一维晶格气体模型中是否存在类似水的热力学和动力学异常行为。利用转移矩阵技术得到了系统热力学性质，并发现了密度和热力学响应函数的异常。当氢键（由孔隔开的分子）比范德华相互作用（相互接触的分子）更具吸引力时，在零温度和高压下发现了两种流体结构之间的转变。这种转变类似于“临界点”，并将密度和热力学响应函数中的异常紧密地联系在一起。在该转变附近进行了蒙特卡罗模拟，并用于计算自扩散常数，该常数随密度增加，与液态水相似。
