J. R. Fried
PROFESSOR
Director, Ohio Molecular Computation & Simulation Network

B.S. (Biology) RPI, 1968
B.S. (Ch.E.) RPI, 1971
M.E. (Ch.E.) RPI, 1972
M.S. (Polymer Sci. & Eng.), U. Massachusetts, 1975
Ph.D. (Polymer Sci. & Eng.), U. Massachusetts, 1976

Phone: (513) 556-2790; FAX: (513) 556-3473
E-Mail: Joel.Fried@uc.edu

RESEARCH INTERESTS

• Computational Polymer Science
• Computational Chemistry
• Membrane Separations
• Polymer Blends & Composites

CURRENT RESEARCH TOPICS

Membranes for Advanced Fuel Cells: Crosslinked/Sulfonated Polyphosphazene Membranes with Low Methanol Crossover
The COMPASS force field is being used for molecular dynamics simulation of proton, water, and methanol diffusivity in poly[bis(3-methylphenoxy)phosphazene] and the sulfonated polymer. Of interest is the understanding of the effect of conformation, crosslinking density, and degree of sulfonation on methanol diffusivity and proton conduction.

Structure-Permeability Relationships for Polysilanes
Gas diffusion and solubility in a number of silane polymers (polymers with all silicon backbones) are being investigated by molecular dynamics, transition-state theory, and Monte Carlo methods (COMPASS force field). Of interest is the relationship between polymer structure (substituent groups), conformation, free volume, and transport properties.

Ion Diffusion in Membrane Channels
Molecular simulation using the CHARMm force field is being used to study ion selectivity in a Gramicidin A channel spanning a DMPC lipid bilayer membrane. An objective of this work is a molecular understanding of ionic transport in cell membranes including the diffusion of monovalent and divalent cations, the effect of conformation and substituent groups on pore and channel interactions, and the effect of hydration shells on the diffusion process.

CURRENT & RECENT RESEARCH SPONSORS

British Oxygen Company (BOC)
Wright-Patterson Air Force Base
NSF

RECENT PUBLICATIONS

• Joel R. Fried, Polymer Science and Technology, Prentice-Hall, Upper Saddle River, New Jersey, 1995; 2^nd ed., 2002.
• Joel R. Fried, "Sub-T_g Transitions," in the AIP Handbook of Polymer Properties, J. E. Mark, Ed., AIP Press, American Institute of Physics, Woodbury, NY, 1996, Ch. 13, pp. 161-175.
• J. R. Fried and M. Matties, "Center for Computer-Aided Molecular Design (CAMD) at the University of Cincinnati," Polymer News 22, 28-31 (1997).
• Z. Dong and J. R. Fried, "Statistical Thermodynamics of the Glass Transition. I. Effect of Pressure and Diluent Concentration," Comput. Theor. Polym. Sci. 7, 53-64 (1997).
• J.-S. Jiang, D. B. Greenberg, and J. R. Fried, "Pervaporation of Methanol from a Triglyme Solution Using a Nafion Membrane: 1. Transport Studies," J. Membr. Sci. 132, 255-262 (1997).
• J.-S. Jiang, D. B. Greenberg, and J. R. Fried, "Pervaporation of Methanol from a Triglyme Solution Using a Nafion Membrane: 2. Concentration Polarization," J. Membr. Sci. 132, 263-271 (1997).
• J.-S. Jiang, D. B. Greenberg, and J. R. Fried, "Preparation of a Nafion Composite Membrane Using a Porous Teflon Support," J. Membr. Sci. 132, 273-276 (1997).
• J. R. Fried and D. Goyal, "Molecular Simulation of Gas Transport in Poly[1-(trimethylsilyl)-1-propyne]," J. Polym. Sci., Polym. Phys. Ed. 36, 519-536 (1998).
• H. Sun, P. Ren, and J. R. Fried, "The COMPASS Force Field: Parameterization and Validation for Polyphosphazenes," Comput. Theor. Polym. Sci. 8, 229-246 (1998).
• J. R. Fried and S. Weaver, "Atomistic Simulation of Hydrocarbon Diffusion in Silicalite," Comp. Mater. Sci. 11, 277-293 (1998).
• J. R. Fried, M. Sadat-Akhavi, and J. E. Mark, "Molecular Simulation of Gas Permeability in Poly(2,6-dimethyl-1,4-phenylene oxide)," J. Membr. Sci. 149, 115-126 (1998).
• J. R. Fried, "Poly(ether ketone)," in the Polymer Data Handbook, James E. Mark, Ed., Oxford University Press, New York. 1999, p. 479.
• J. R. Fried, "Poly(ether ether ketone)," in the Polymer Data Handbook, James E. Mark, Ed., Oxford University Press, New York,1999, pp. 466-470.
• J. R. Fried, "Polymethacrylonitrile," in the Polymer Data Handbook, James E. Mark, Ed., Oxford University Press, New York, 1999, pp. 645-647.
• J. R. Fried and P. Ren, "Molecular Simulation of the Glass Transition of Polyphosphazenes," Comput. Theor. Polym. Sci. 9, 111-116 (1999).
• J. R. Fried and P. Ren, "The Atomistic Simulation of the Gas Permeability of Poly(organophosphazenes): 1. Poly[bis(butoxy)phosphazenes]," Comput. Theor. Polym. Sci. 10, 447-463 (2000).
• J. R. Fried and B. Li, "Molecular Simulation of the Glass Transition of Substituted Polysilylenes," Comput. Theor. Polym. Sci. 11, 273-281 (2001).
• T. Zheng and J. R. Fried, "Monte Carlo Simulation of Sorption of Pure and Mixed Alkanes in Poly[1-(trimethylsilyl)-1-propyne]," Sep. Sci. Technol. 36 (5&6), 959-974 (2001).
• J. R. Fried and Bo Li, "Molecular Simulation of Gas Diffusion and Solubility in Silicon-Based Polymers," Proceedings of the American Chemical Society, Division of Polymeric Materials: Science and Engineering 85, 244-245 (2001).