Metere A, Oppelstrup T, Sarman S, Laaksonen A, Dzugutov M
Department of Materials and Environmental Chemistry, Stockholm University, Arrhenius Väg. 16C S-106 91 Stockholm, Sweden.
Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94551, USA.
Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Dec;88(6):062502. doi: 10.1103/PhysRevE.88.062502. Epub 2013 Dec 3.
We report a molecular dynamics simulation demonstrating that the smectic-B crystalline phase (Cry-B), commonly observed in mesogenic systems of anisotropic molecules, can be formed by a system of identical particles interacting via a spherically symmetric potential. The Cry-B phase forms as a result of a first-order transition from an isotropic liquid phase upon isochoric cooling at appropriate number density. Its structure, determined by the design of the pair potential, corresponds to the Cry-B structure formed by elongated particles with the aspect ratio 1.8. The diffraction pattern and the real-space structure inspection demonstrate dominance of the ABC-type of axial layer stacking. This result opens a general possibility of producing smectic phases using isotropic interparticle interaction both in simulations and in colloidal systems.
我们报告了一项分子动力学模拟，结果表明，在各向异性分子的介晶体系中普遍观察到的近晶 - B 晶相（Cry - B），可以由通过球对称势相互作用的相同粒子体系形成。Cry - B 相是在适当的数密度下等容冷却时，由各向同性液相经一级转变形成的。其结构由对势的设计决定，与由长径比为 1.8 的细长粒子形成的 Cry - B 结构相对应。衍射图谱和实空间结构检测表明，ABC 型轴向层堆叠占主导地位。这一结果为在模拟和胶体体系中利用各向同性粒子间相互作用产生近晶相开辟了一种普遍的可能性。
