Analytical canonical partition function of a quasi-one dimensional system of hard disks

Evaluation of the grand-canonical partition function using Expanded Wang-Landau simulations. V. Impact of an electric field on the thermodynamic properties and ideality contours of water

Using molecular simulation, we assess the impact of an electric field on the properties of water, modeled with the SPC/E potential, over a wide range of states and conditions. Electric fields of the order of $0.1V/$Åand beyond are found to have a significant impact on the grand-canonical partition function of water, resulting in shifts in the chemical potential at the vapor-liquid coexistence of up to $20$%. This, in turn, leads to increases in the critical temperatures by close to $7$% for a field of $0.2V/$Å, to lower vapor pressures, and to much larger entropies of vaporization (by up to $3…

Correlation functions and ordering in a quasi-one dimensional system of hard disks from the exact canonical partition function

The analytical canonical NLT partition function of a quasi-one dimensional (q1D) system of hard disks [J. Chem Phys. v.153, 144111 (2020)] provides a direct analytical description of the thermodynamics and ordering in this system (a pore) as a function of the linear density N/L both for finite and infinite systems. It is alternative to the well-developed transfer matrix method based on the isobaric NPT ensemble. We derive the analytical formulae for the actual distance dependence of the translational pair distribution function (PDF) and the DF of distances between next neighbor disks, and then…

硬棒和软棒的各向同性界面张力：高级巨正则偏置取样技术的应用

Isotropic-nematic interfacial tension of hard and soft rods: application of advanced grand canonical biased sampling techniques

用巨正则蒙特卡罗模拟研究了悬浮体中各向同性相和非晶相的共存问题，并在非晶序参量上引入了偏差。偏置方案使得有可能估计硬棒和软棒系统中的界面张力γ。对于L/D=15的硬棒，我们得到γ ~ 1.4 kB T/L^2，其中L为棒长，D为棒直径，T为温度，kB为玻耳兹曼常量。这一估计与理论预测吻合得很好，并且数量级与实验一致。