Fortini Andrea, Hynninen Antti-Pekka, Dijkstra Marjolein
Soft Condensed Matter, Utrecht University, Princetonplein 5, 3584CC Utrecht, The Netherlands.
J Chem Phys. 2006 Sep 7;125(9):094502. doi: 10.1063/1.2335453.
We study the phase behavior and the interfacial tension of the screened Coulomb (Yukawa) restricted primitive model (YRPM) of oppositely charged hard spheres with diameter sigma using Monte Carlo simulations. We determine the gas-liquid and gas-solid phase transitions using free energy calculations and grand-canonical Monte Carlo simulations for varying inverse Debye screening length kappa. We find that the gas-liquid phase separation is stable for kappasigma<or=4, and that the critical temperature decreases upon increasing the screening of the interaction (decreasing the range of the interaction). In addition, we determine the gas-liquid interfacial tension using grand-canonical Monte Carlo simulations. The interfacial tension decreases upon increasing the range of the interaction. In particular, we find that simple scaling can be used to relate the interfacial tension of the YRPM to that of the restricted primitive model, where particles interact with bare Coulomb interactions.
我们使用蒙特卡罗模拟研究了直径为σ的带相反电荷硬球的屏蔽库仑(汤川)受限原始模型(YRPM)的相行为和界面张力。对于不同的逆德拜屏蔽长度κ,我们通过自由能计算和巨正则蒙特卡罗模拟确定气-液相和气-固相变。我们发现,当κσ≤4时,气-液相分离是稳定的,并且随着相互作用屏蔽的增加(相互作用范围减小),临界温度降低。此外,我们通过巨正则蒙特卡罗模拟确定气-液界面张力。界面张力随着相互作用范围的增加而降低。特别地,我们发现简单的标度关系可用于将YRPM的界面张力与粒子通过裸库仑相互作用的受限原始模型的界面张力联系起来。