Thermodynamics, Structure and Dynamics of Crystal-melt Interfaces

University Of Kansas Center For Research Inc, Lawrence KS

Investigators

Abstract

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.