Dipartimento di Fisica, Università di Roma La Sapienza, Roma, Italy.
J Chem Phys. 2013 Apr 28;138(16):164904. doi: 10.1063/1.4802026.
We investigate the phase behaviour of 2D mixtures of bi-functional and three-functional patchy particles and 3D mixtures of bi-functional and tetra-functional patchy particles by means of Monte Carlo simulations and Wertheim theory. We start by computing the critical points of the pure systems and then we investigate how the critical parameters change upon lowering the temperature. We extend the successive umbrella sampling method to mixtures to make it possible to extract information about the phase behaviour of the system at a fixed temperature for the whole range of densities and compositions of interest.
我们通过蒙特卡罗模拟和 Wertheim 理论研究了二维双功能和三功能补丁粒子混合物以及三维双功能和四功能补丁粒子混合物的相行为。我们首先计算纯体系的临界点，然后研究随着温度的降低，临界参数如何变化。我们将连续伞状采样方法扩展到混合物中，以便能够在整个感兴趣的密度和组成范围内，在固定温度下提取有关系统相行为的信息。
