Engineering Research Equipment Grant: Computer Cluster Upgrade for Solution Thermodynamics and Materials Inter- facial Studies

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An equipment grant is provided to upgrade the computer facility within the School of Chemical Engineering at Cornell University. The VAX-Cluster will have a significant effect on research projects in the areas of thermodynamics, materials processing, fluid mechanics, biochemical engineering and catalysis. The availability of the proposed equipment will be particularly significant for the following three projects, which are likely to be the heaviest users of the new system. In the area of thermodynamics and surface properties of fluids, theoretical studies are concerned with the development of new equations of state for fluids using perturbation and mean-field theories and computer simulations which will enable the calculation of solid and fluid properties from a molecular-level treatment. In the area of materials processing, non-equilibrium simulations of rapidly cooled interfaces are being performed to study the thermodynamics, structure and kinetics of the dynamic solid/melt interface produced by laser heating, for example. In the area of fluid mechanic, studies are being made of the flow of suspensions through branched conduits where the size of the particles is comparable to that of the channel. In the area of thermodynamics, the simulations are being used to investigate new phenomena for which no experimental data exist, for example, in the study of nucleation and small drops. The first study showing spontaneous phase separation in a pore and the existence of a capillary critical point different from that of a bulk fluid is now available. In the area of materials processing, the simulations provide fundamental understanding of the detailed motion and properties of rapidly moving solid/liquid interfaces not available elsewhere. The velocity temperature time profile can be produced theoretically, whereas experimentally, the instantaneous temperature is virtually inaccessible. Insight into the reasons for increased dopant segregation coefficients at the interface is also possible through simulation, though much less readily available through current theories or experiment. In the area of fluid mechanics, novel models accounting for the finite size of the particles are being developed where the asymptotic approximations of traditional theories are no longer valid and the hydrodynamic interactions between the particles and the wall become important. Thermodynamic studies of surface properties are applicable to many purification and separation processes including the removal of unwanted carbon dioxide and hydrogen sulfide from natural gases, and separations for hydrocarbons including xylenes and aromatics. The studies of pores are applicable to capillary permeability in tight sands. Other projects are applicable to surfactant behavior. The materials processing studies are applicable to a wide range of rapid solidification techniques including laser annealing, laser glazing and ion implantation. The fluid mechanics studies are a prototype for a broad range of techniques such as filtration and chromatography. One application under study is that of cell motion in microcirculation. The studies can also provide insight in the design of new separation processes, e.g. enhanced oil recovery. Support is recommended at the level of $50,000 in FY 1987 for partial support of a VAX-Cluster System.