Berardi Roberto, Costantini Alberto, Muccioli Luca, Orlandi Silvia, Zannoni Claudio
Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, Viale Risorgimento 4, 40136 Bologna, Italy.
J Chem Phys. 2007 Jan 28;126(4):044905. doi: 10.1063/1.2430710.
The aggregation of liquid crystal nanodroplets from a homogeneous solution is an important but not well understood step in the preparation of various advanced photonic materials. Here, the authors performed molecular dynamics computer simulations of the formation of liquid crystalline nanodroplets, starting from an isotropic and uniform binary solution of spherical Lennard-Jones (solvent) and elongated ellipsoidal Gay-Berne (solute) rigid particles in low (<10%) concentration. They studied the dynamics of demixing and the mesogen ordering process and characterized the resulting nanodroplets assessing the effect of temperature, composition, and specific solute-solvent interaction on the morphology, structure, and anisotropy. They find that the specific solute-solvent interaction, composition, and temperature can be adjusted to tune the nanodroplet growth and size.
从均匀溶液中聚集液晶纳米液滴是制备各种先进光子材料过程中的一个重要步骤，但目前尚未得到充分理解。在此，作者对液晶纳米液滴的形成进行了分子动力学计算机模拟，模拟从低浓度（<10%）的球形 Lennard-Jones（溶剂）和细长椭球形 Gay-Berne（溶质）刚性粒子的各向同性均匀二元溶液开始。他们研究了相分离动力学和介晶有序化过程，并通过评估温度、组成以及特定溶质 - 溶剂相互作用对形态、结构和各向异性的影响，对所得纳米液滴进行了表征。他们发现，可以通过调节特定溶质 - 溶剂相互作用、组成和温度来调控纳米液滴的生长和尺寸。
