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TOPIC：Molecular modeling of gas-expanded solvents for use as catalytic reaction media
SPEAKER：Prof. Brian B. Laird, University of Kansas
TIME：June 1 (Thursday)10:00am 
LOCATION：Room 528， Chemistry A Building（化学A楼528演讲厅）
INVITER：Prof.Qinghua Lu, Prof.Huai Sun(路庆华 教授、孙淮教授)



报告摘要：

Gas-expanded liquids (GXLs), in which a significant amount of a gas is dissolved under pressure into a liquid solvent, have been shown to have promise as catalytic reaction media. In this talk, I will discuss recent efforts of our group to model the phase equilibria, structure and transport properties of CO2 and ethylene-expanded solvents. This work is being done in collaboration with the Center for Environmentally Beneficial Catalysis at the University of Kansas, where they are exploring such solvents as novel catalytic media. In one example, while most previous studies have focused on CO2 as the expansion gas, there has been increasing interest in the properties and applications of ethylene-based GXLs in chemical processing – especially due to the increased availability of ethylene as a feedstock. In particular, ethylene-expanded methanol has been recently proposed [Yan, Y., et al., Catal. Sci. Technol. 2014, 4, 4433] for use in the production of ethylene oxide through the epoxidation of ethylene in metal-doped silica nanopores. However, information as to the fundamental molecular level structure, transport and phase equilibrium behavior of GXLs under confinement (such as in nanopores) is lacking in the literature. In this work, we discuss a concerted series of Monte Carlo and molecular-dynamics simulations to study ethylene-expanded methanol and ethylene-expanded methanol/water mixtures in both the bulk and within silica nanopores. Comparisons are made to experiments, when available. In particular, we observe that the specific pore functionalization (hydrophilic versus hydrophobic) has a significant effect on both the phase equilibrium and transport of both methanol and ethylene inside the pores, relative to the bulk. To show another example, I will also discuss further simulations on CO2-expanded solvents for use in carboxylation and hydroformylation reactions.

Brian B. Laird is a Professor of Chemistry at the University of Kansas and currently serves as Department Chair. He received Bachelor of Science degrees in Chemistry and Mathematics from the University of Texas, Austin, in 1982 and a Ph.D. in Theoretical Chemistry from the University of California, Berkeley, in 1987. Prior to his current position, he held postdoctoral and lecturer appointments at Columbia University, Forschungszentrum Jülich (NATO Fellowship) (Germany), University of Utah, University of Sydney (Australia) and the University of Wisconsin. He has been in his current position at the University of Kansas since 1994, punctuated with brief periods as a Visiting Scientist at the University of Mainz (Germany), the University of Leicester (UK), University of California, Davis and the Freiburg Insitute for Advanced Study in Germany. He is the recipient of a CAREER award from the National Science Foundation.  His research interests involve the application of statistical mechanics and molecular simulation to the determination of materials properties. Specific areas of research include (a) investigations into the structure, dynamics, and thermodynamics of the interfaces between condensed phase materials (crystals, liquids, amorphous materials), (b) prediction of solid-liquid, liquid-vapor coexistence properties in systems under nanoscale confinement, (c) and the development of advanced algorithms for molecular dynamics simulation. Published 111 Peer reviewed papers and received 5089 citations.