Department of Chemical Engineering, Indian Institute of Science, Bangalore, Karnataka 560012, India.
J Chem Phys. 2013 May 7;138(17):174504. doi: 10.1063/1.4802784.
The solid phase formed by a binary mixture of oppositely charged colloidal particles can be either substitutionally ordered or substitutionally disordered depending on the nature and strength of interactions among the particles. In this work, we use Monte Carlo molecular simulations along with the Gibbs-Duhem integration technique to map out the favorable inter-particle interactions for the formation of substitutionally ordered crystalline phases from a fluid phase. The inter-particle interactions are modeled using the hard core Yukawa potential but the method can be easily extended to other systems of interest. The study obtains a map of interactions depicting regions indicating the type of the crystalline aggregate that forms upon phase transition.
由带相反电荷的胶体粒子组成的二元混合物形成的固相可以是取代有序的，也可以是取代无序的，这取决于粒子之间相互作用的性质和强度。在这项工作中，我们使用蒙特卡罗分子模拟和吉布斯-杜汉积分技术，从流体相中绘制出有利于形成取代有序晶体相的粒子间相互作用图。粒子间相互作用采用硬球 Yukawa 势建模，但该方法可以很容易地扩展到其他感兴趣的系统。该研究获得了一个相互作用图，描绘了表明相变后形成的晶体聚集体类型的区域。
