Katherine Shing
Associate Professor
Research Topics
Classical and statistical thermodynamics
Computer simulation
Fluid phase equilibria
Research Overview
Supercritical Fluid Extraction-Computer Simulation, Theory, and Experiment
Open System Simulations in Parallel Mode
Theoretical and Experimental Study of Polymer Adsorption on Solid Surfaces (with W. V. Chang)
Computer Simulation Studies of Transport Processes in Pillared Clays (with M. Sahimi)
Understanding the phase behavior of mixtures is crucial to the successful design and operation of many chemical processes, particularly separation processes. Precise design and operation result in greater energy efficiency and better control. These requirements place ever greater demands on the ability of existing theories to correlate and to extrapolate experimental data. Many existing empirical correlations are not satisfactory for these applications. The best approach is to derive mixture theories from statistical thermodynamics which relate the thermodynamic behavior of substances to their molecular attributes. In addition to improved data correlation and extrapolation, these new theories offer the important advantage of serving as guides in selecting systems most appropriate for process requirements.
The research projects in my supervision fall primarily into two groups: computer simulation and molecular theory, occasionally complemented by appropriate experimental studies.
Computer simulation calculates numerically the macroscopic properties of systems with prescribed molecular interactions. These studies have been very successful in furnishing microscopic insight at the molecular level, providing semi- to quantitative data as well as in providing rigorous tests for approximate molecular theories; certain types of calculations require specialized techniques. Examples include the calculation of free energies and chemical potentials, simulations of near critical systems, and the calculation of transport properties in open systems. We have developed a number of new algorithms for such applications.
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Contact Information
Web Site:
E-mail:
shing@usc.edu
Mailing Address:
Mork Family Department of Chemical Engineering and Materials Science
University of Southern California
925 Bloom Walk, HED 209
Los Angeles, CA 90089-1211
Office Location:
HED 209
Office Phone:
(213) 740-2068
Fax:
(213) 740-8053
Education
Ph.D., Chemical Engineering, Cornell University, 1982
B.S., Chemical Engineering, Washington State University, 1974
Research Images
Selected Publications
Kim, Y; Sioutas, Constantinos; Fine, Philip; Shing, Katherine, "Effect of Albumin on Physical Characteristics of Drug Particles Produced by Supercritical Fluid Technology," Powder Technology, 2008
Wei, Tao; Mu, Shengjing; Nakano, Aiichiro; Shing, Katherine, "A hybrid multi-loop genetic-algorithm/simplex/spatial-grid method for locating the optimum orientation of an adsorbed protein on a solid surface," Computer Physics Communications, 2008
Wei, Tao; Mu, Shengjing; Nakano, Aiichiro; Shing, Katherine, "Locating optimum orientations of adsorbed protein on a solid surface using a hybrid genetic algorithm and spatial grid method," Proceedings of the AIChE Spring Meeting, Apr 2008
"Molecular Dynamics Simulation of Transport in Pillared Clays," AIChE J., accepted (With X. Yi and M. Sahimi).
Molecular Dynamics Simulations in the Grand Canonical Ensemble," Mol. Phys., 82, 439 (1994) (With L. Vega and L. Rull).
"A New Algorithm for Monte Carlo Simulation in the Grand Canonical Ensemble," Chem. Phys. Lett. 190, 386 (1992) (With S. Azadipour).
Application of Molecular Simulation to the Study of Supercritical Extraction," CRC Handbook on Supercritical Fluid Technology, 227 (1991).
"Multiphase Behavior of Binary and Ternary Systems of Heavy Aromatic Hydrocarbons with Supercritical Carbon-Dioxide," Fluid Phase Equilibria 81, 321 (1992) (With S. T. Chung). |
