Physics and Materials Science Research Unit, Université du Luxembourg, L-1511 Luxembourg, Luxembourg.
Physikalisches Institut, Albert-Ludwigs Universität Freiburg, D-79104 Freiburg, Germany.
J Chem Phys. 2018 Oct 7;149(13):134502. doi: 10.1063/1.5031418.
Using Monte Carlo and molecular dynamics simulations, we investigate the equilibrium phase behavior of a monodisperse system of Mackay icosahedra. We define the icosahedra as polyatomic molecules composed of a set of Lennard-Jones subparticles arranged on the surface of the Mackay icosahedron. The phase diagram contains a fluid phase, a crystalline phase, and a rotator phase. We find that the attractive icosahedral molecules behave similar to hard geometric icosahedra for which the densest lattice packing and the rotator crystal phase have been identified before. We show that both phases form under attractive interactions as well. When heating the system from the dense crystal packing, there is first a transition to the rotator crystal and then another to a fluid phase.
我们使用蒙特卡罗和分子动力学模拟方法研究了均分散体系的 Mackay 二十面体的平衡相行为。我们将二十面体定义为由一组排列在 Mackay 二十面体表面的 Lennard-Jones 亚原子组成的多原子分子。相图包含一个流体相、一个晶体相和一个旋转相。我们发现，有吸引力的二十面体分子的行为类似于硬几何二十面体，以前已经确定了最密集的晶格堆积和旋转晶体相。我们表明，这两个相在有吸引力的相互作用下也能形成。当从密集的晶体堆积加热系统时，首先发生到旋转晶体的转变，然后再发生到流体相的转变。
