The research interests of this Group include nonequilibrium statistical mechanics and thermodynamics. We have been involved in the development of nearly all the computer simulation algorithms used in the calculation of transport properties of classical liquids. Algorithms which we have proposed are used to compute the viscosities, thermal conductivities and diffusion coefficients for molecular fluids and fluid mixtures and are presently being used in thermophysical data correlation packages provided to the chemical industry by the National Institute of Standards and Technology (NIST, formerly NBS).
Other algorithms, developed by the Group to simulate the rheological properties of hydrocarbons, are being used by Shell and other companies for molecular studies of lubrication. These practical applications are based on the theory of nonequilibrium steady states developed by the Group. Our work on the theory of thermostatted nonequilibrium systems provides a framework within which exact relationships between nonequilibrium fluctuations and measurable thermophysical properties have been established.
We derived the first exact, practical link between the theory of chaos, dynamical systems theory and thermophysical properties. This link shows that a transport coefficient like shear viscosity is related in a direct, quantitative way to the stability of molecular trajectories.
From left: Gary Ayton, Jonathan Ennis-King, Marie Lawrence, Denis Evans and Owen Jepps. (Photo taken January 1999. )
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