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三角格子上硬 Y 形粒子系统的相变。

Phase transitions in a system of hard Y-shaped particles on the triangular lattice.

机构信息

The Institute of Mathematical Sciences, C.I.T. Campus, Taramani, Chennai 600113, India.

Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400094, India.

出版信息

Phys Rev E. 2018 Mar;97(3-1):032131. doi: 10.1103/PhysRevE.97.032131.

Abstract

We study the different phases and the phase transitions in a system of Y-shaped particles, examples of which include immunoglobulin-G and trinaphthylene molecules, on a triangular lattice interacting exclusively through excluded volume interactions. Each particle consists of a central site and three of its six nearest neighbors chosen alternately, such that there are two types of particles which are mirror images of each other. We study the equilibrium properties of the system using grand canonical Monte Carlo simulations that implement an algorithm with cluster moves that is able to equilibrate the system at densities close to full packing. We show that, with increasing density, the system undergoes two entropy-driven phase transitions with two broken-symmetry phases. At low densities, the system is in a disordered phase. As intermediate phases, there is a solidlike sublattice phase in which one type of particle is preferred over the other and the particles preferentially occupy one of four sublattices, thus breaking both particle symmetry as well as translational invariance. At even higher densities, the phase is a columnar phase, where the particle symmetry is restored, and the particles preferentially occupy even or odd rows along one of the three directions. This phase has translational order in only one direction, and breaks rotational invariance. From finite-size scaling, we demonstrate that both the transitions are first order in nature. We also show that the simpler system with only one type of particle undergoes a single discontinuous phase transition from a disordered phase to a solidlike sublattice phase with an increasing density of particles.

摘要

我们研究了三角形晶格上 Y 型粒子系统(例如免疫球蛋白-G 和三联萘分子)的不同相和相变,这些粒子系统仅通过排除体积相互作用进行相互作用。每个粒子由一个中心位置和三个六个最近邻交替组成,使得存在两种互为镜像的粒子类型。我们使用巨正则蒙特卡罗模拟研究系统的平衡性质,该模拟实现了一种具有簇移动的算法,能够在接近完全堆积密度的条件下使系统达到平衡。我们表明,随着密度的增加,系统经历了两个熵驱动的相变,具有两个破对称相。在低密度下,系统处于无序相。作为中间相,存在一个类似固体的亚晶格相,其中一种粒子优先于另一种,粒子优先占据四个亚晶格中的一个,从而打破了粒子对称和平移不变性。在更高的密度下,相是柱状相,其中粒子对称得到恢复,粒子优先占据三个方向之一的偶数或奇数行。这个相只有一个方向的平移有序,打破了旋转不变性。通过有限尺寸标度,我们证明这两个相变本质上都是一级相变。我们还表明,只有一种粒子的更简单系统经历了从无序相到具有粒子密度增加的类似固体的亚晶格相的单一不连续相变。

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