Thermodynamics, Structure and Dynamics of Crystal-melt Interfaces

堪萨斯大学的Brian Laird教授得到理论和计算化学项目的支持，对晶体-熔体界面的热力学、结构和动力学进行研究。这项工作是通过计算和理论模拟从液态晶体的生长和这些方法的进一步发展来完成的。特别强调的是如何确定的液体的结构，分子相互作用的细节，以及存在的第二个组件的影响界面的各向异性。 此外，应用程序的结构，动力学和界面自由能系统，如丁二腈或特戊酸的计算进行，以确定这种方法的适用性非常复杂的系统。 这项工作是通过发展和应用计算机模拟方法，如蒙特卡罗，并通过使用经典的密度泛函theory.Nucleation和生长的晶体从熔体影响许多日常的发生和活动。 这些包括冶金学中的钎焊、铸造和焊接，用于医疗目的的器官冷冻保存，由于大气事件引起的天气条件，以及用于结构表征的蛋白质结晶。 在这项工作中，计算机算法和基本理论是先进的，并应用于学习如何潜在的相互作用，结构偏差，以及其他分子的存在影响晶体从液体的生长。 学习如何控制结晶将对上述所有领域产生积极影响。

Professor Brian Laird, of the University of Kansas, is supported by the Theoretical and Computational Chemistry Program to perform research on the thermodynamics, structure and dynamics of crystal-melt interfaces. This work is accomplished by both computational and theoretical modeling of growth of crystals from the liquid state and by further development of these methods. Particular emphasis is on determining how the structure of the liquid, details of the molecular interactions, and presence of a second component influence the anisotropy of the interface. In addition applications to the calculation of structure, dynamics and interfacial free energies systems such as succinonitrile or pivalic acid are performed to determine the applicability of such methods to very complex systems. The work is performed by development and application of computer simulation methods, such as Monte Carlo, and by the use of classical density-functional theory.Nucleation and growth of crystals from the melt impact many day-to-day occurrences and activities. These include brazing, casting and welding in metallurgy, cryopreservation of organs for medical purposes, weather conditions due to atmospheric events, and protein crystallization for structural characterization. In this work, computer algorithms and fundamental theories are advanced and applied to learn how the underlying interactions, deviations in structures, and presence of other molecules affect growth of crystals from the liquid. Learning how to control crystallization will positively impact all of the above fields.