Handle Philip H, Sciortino Francesco
Department of Physics, Sapienza University of Rome, Roma, Italy.
Mol Phys. 2018 May 10;116(21-22):3366-3371. doi: 10.1080/00268976.2018.1471230. eCollection 2018.
We report a numerical test of the Adam-Gibbs relation for the TIP4P/2005 model of water. The configurational entropy is here evaluated as the logarithm of the number of different basins in the potential energy landscape sampled in equilibrium conditions. Despite the non-monotonic behaviour which characterise the density dependence of the diffusion coefficient, the Adam-Gibbs relation is satisfied within the numerical precision in a wide range of densities and temperatures. We also show that expressions based on the excess entropy (the logarithm of the number of sampled microstates in phase space) fail in the region of densities where a tetrahedral hydrogen bond network develops.
我们报告了针对水的TIP4P/2005模型的Adam-Gibbs关系的数值测试。在此,构型熵被评估为在平衡条件下采样的势能景观中不同盆地数量的对数。尽管扩散系数的密度依赖性具有非单调行为,但在广泛的密度和温度范围内,Adam-Gibbs关系在数值精度内得到满足。我们还表明,基于过量熵(相空间中采样微状态数量的对数)的表达式在四面体氢键网络发展的密度区域失效。