RUI: Transport Properties and Interfacial Behavior of Complex Liquids

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Henry J. Castejon from Wilkes College is supported by a RUI award from the Chemical Structures, Dynamics and Mechanism program in the Chemistry division to develop a phenomenological approach to study transport properties and interfacial behavior of complex liquids by combining non-equilibrium molecular dynamics (NEMD) and visualization techniques. Dr. Castejon and his students study the transport properties of complex liquids by finding stationary non-equilibrium states in the thermodynamic systems and determining the transport coefficients from the relation between the flux and the conjugate driving forces. The molecular response of the system to the appropriate field gradients is analyzed visually in order to correlate the transport properties with the structural changes during the process.Professor Castejon and his research group study transport phenomena in ionic liquids which are important environmentally friendly "green" solvents as well as being suitable for a variety of industrial applications such as fuel cells, solar cells, capacitors and batteries. They also study transport processes in biological systems, for example the mobility of macromolecules within a cell.This program integrates undergraduate research and education into a single hybrid activity. The extensive use of visualization techniques not only allows researchers to analyze the results with exquisite detail but also helps to introduce complex concept. Students participate in multidisciplinary projects and learn how, when and why to use computers in scientific research.