排斥性一维晶格气体中的残余熵和类水异常现象。

Residual entropy and waterlike anomalies in the repulsive one dimensional lattice gas.

作者信息

da Silva Fernando Barbosa V, Oliveira Fernando Albuquerque, Barbosa Marco Aurélio A

机构信息

Instituto de Física, Universidade de Brasília, Brasília-DF, Brazil.

Programa de Pós-Graduação em Ciência de Materiais, Faculdade UnB Planaltina, Universidade de Brasília, Planaltina-DF, Brazil.

出版信息

J Chem Phys. 2015 Apr 14;142(14):144506. doi: 10.1063/1.4916905.

DOI:10.1063/1.4916905

PMID:25877589

Abstract

The thermodynamics and kinetics of the one dimensional lattice gas with repulsive interaction are investigated using transfer matrix technique and Monte Carlo simulations. This simple model is shown to exhibit waterlike anomalies in density, thermal expansion coefficient, and self-diffusion. An unified description for the thermodynamic anomalies in this model is achieved based on the ground state residual entropy which appears in the model due to mixing entropy in a ground state phase transition.

摘要

利用转移矩阵技术和蒙特卡罗模拟研究了具有排斥相互作用的一维晶格气体的热力学和动力学。这个简单的模型被证明在密度、热膨胀系数和自扩散方面表现出类似水的异常现象。基于基态剩余熵对该模型中的热力学异常现象进行了统一描述，该基态剩余熵由于基态相变中的混合熵而出现在模型中。