Sohail Murad
Professor and Head
(Ph D., Cornell University, 1979)

Molecular Simulations Lab

Ph:(312)996-5593

murad@uic.edu

My research interests are in the broad areas of classical and statistical thermodynamics. In classical thermodynamics we have developed engineering correlations based on the corresponding states principle for a range of properties such as surface tension, viscosity, and thermal conductivity for hydrocarbons, polar fluids, and electrolyte solutions.

In molecular thermodynamics, we have used the computer simulation technique of molecular dynamics to study thermodynamic properties of pure fluids as well as mixtures of many components, sometimes referred to as polydispersed or continuous mixtures. This research has resulted in the development of accurate intermolecular potential models for polar fluids, such as ammonia, that include three body interactions. In addition we have used our simulation results to examine mixing rules for transport properties and several fluid theories, as well as the contributions from internal degrees of freedom to properties such as thermal conductivity.

More recently, we have also developed a method for examining the microscopic and macroscopic properties of fluids with restricted flow geometries, such as permeable and semi-permeable membranes, and used it to study phenomena such as osmosis, reverse osmosis and electro-osmosis. These phenomena have applications in many diverse fields. The objective of our work is to improve our understanding of the basic principles that govern these processes at the molecular level.

SELECTED RECENT PUBLICATIONS

Chapters in Books

I. K. Puri and S. Murad, “Multiscale Methodology to Approach Nanoscale Thermal Transport”, in, Trends in Computational Nanomechanics: Transcending Time and Space, Chapter 5, p. 135-150, T. Dumitrica (Ed.), Springer, Heidelberg, (2010).

S. Murad,and J. G. Powles "Fluids in Contact with Semi-Permeable Membranes ", Computational Methods in Surface Science, M. Borowko (Ed.), Marcel-Dekker, New York, p. 775 (2000).

P. Ravi, and S. Murad, "Thermal Conductivity of Mixtures of Polyatomic Fluids Using Nonequilibrium Molecular Dynamics", Molecular Simulation and Industrial Application: Methods, Examples and Prospects, K. E. Gubbins and N. Quirke (Eds.), Gordon and Breach, Amsterdam, p. 307 (1996).

S. Murad, and K. A. Mansur, "Viscosity of Fluids", Encyclopedia of Fluid Mechanics, Vol. 8, Chapter 1, N. P. Chermisinoff (Editor), Gulf Publishing, Houston, p. 3-19 (1989).

Refereed Publications

B. Song, H.Yuan, S. Pham, C. J. Jameson, and S. Murad, “Nanoparticle Permeation Induces Water Penetration, Ion Transport and Lipid Flip-flop”, Langmuir, 28, 16989-17000 (2012)

S. Murad and I. K. Puri, “Thermal Rectification in Liquids by Manipulating the Solid-Liquid Interface”, Journal of Chemical Physics, 137, 081101 (2012).

S. Murad and I. K. Puri, “Thermal Rectification In A Fluid Reservoir”, Applied Physics Letters, 100, 121901 (2012)

S. Murad and I. K. Puri, “"Molecular Simulations of Thermal Transport Across Interfaces: Solid-vapor and Solid-Solid" Molecular Simulation,38,642-652 (2012)

B. Song, H. Yuan, C. J. Jameson and S. Murad, “Role of Surface Ligands in Nanoparticle Permeation through a Model Membrane: A Coarse-grained Molecular Dynamics Simulations Study”, Molecular Physics, 110, 2181-2195 (2012)

S. Murad, “Note: The Role of External Electric Fields in Enhancing Ion Mobility, Drift Velocity and Drift-Diffusion Rates in Aqueous Electrolyte Solutions [JCP, 134, 114504 (2011)]”, Journal of Chemical Physics, 136, 076101 (2012)

J. K. Floess and S.Murad, “Molecular Simulations of the Competitive Adsorption of Siloxanes and Water on Amorphous Silica Surfaces as a function of Temperature”, Chemical Physics Letters, 516, 216–219 (2011)

B. Song, H. Yuan, C. J. Jameson and S. Murad, “Permeation of Nanocrystals Across Lipid Membranes”, Molecular Physics, 109, 1511-1526 (2011)

G. Balasubramanian, S. Murad, R. Kappiyoor and I. K. Puri, “Structure of Aqueous MgSO4 Solution: Dilute to Concentrated”, Chemical Physics Letters, 508, 38-42 (2011)

S. Murad, “The Role of External Electric Fields in Enhancing Ion Mobility, Drift Velocity and Drift-Diffusion Rates in Aqueous Electrolyte Solutions”, Journal of Chemical Physics, 134, 114504 (2011)

N. Sedighi, S. Murad , and S. K. Aggarwal, “Molecular Dynamics Simulations of Spontaneous Spreading of a Nanodroplet on Solid Surfaces”, Fluid Dynamics Research, 43, 015507 (2011)

H. Yuan, C. Gosling, P. Kokayeff and S. Murad, “Prediction of Hydrogen Solubility in Heavy Hydrocarbons over a Range of Temperatures and Pressures using Molecular Dynamics Simulations”, Fluid Phase Equilbria, 299, 94-101(2010)

S. Murad and I. K. Puri, “Anomalous Flow Behavior in Closed and Open Thin Walled Nanochannels”, Physics Letters A, 374 ,4242–46 (2010)

S. Murad, L. Luo and L-Y Chu, “Anomalous Flow Behavior in Nanochannels: A Molecular Dynamics Study”, Chemical Physics Letters, 492, 285-289 (2010)

H. Yuan, C. J. Jameson and S.Murad, “Diffusion of Gases across Lipid Membranes with OmpA Channel: A Molecular Dynamics Study”, Molecular Physics, 12, 1569-1581 (2010)

A. Malani, S. Murad, and K. G. Ayappa, “Hydration of Ions Under Confinement”, Molecular Simulation, 36, 579-589 (2010)

N. Sedighi, S. Murad, and S. K. Aggarwal, “Molecular Dynamics Simulations of Nanodroplet Spreading on Solid Surfaces; Effect of Droplet Size”, Fluid Dynamics Research, 42 ,035501[1-23] (2010)

S. Murad and I.K. Puri, "Thermal Transport Through Superlattice Solid-Solid Interfaces", Applied Physics Letters, 95, 051907 (2009)

A. Malani, K. G. Ayappa, S. Murad, "Influence of Hydrophilic Surface Specificity on the Structural Properties of Confined Water", Journal of Physical Chemistry B, 113, 13825-39 (2009)

S. Murad, and I. K. Puri, “Thermal transport through a fluid-solid interface”, Chemical Physics Letters, 476, 267-70 (2009)

H. Yuan, C. J. Jameson, and S. Murad, “ Exploring Gas Permeability of Lipid Membranes Using Coarse Grained Molecular Dynamics”, Molecular Simulation, 35, 953-961(2009)

N. Sedighi, S. Murad, and S. K. Aggarwal, “Molecular Dynamics Simulations of Nano-Droplet Wetting on a Solid Surface”, Atomization and Sprays, 19, 191-205 (2009)

S. Murad and I. K. Puri, Molecular Simulation of Thermal Transport Across Hydrophilic Surfaces, Chemical Physics Letters, 467, 110-113 (2008)

H. Yuan, C. J. Jameson, S. K. Gupta, J. D. Olson and S. Murad, “Prediction of Henry's Constants of Xenon in cyclo-alkanes from Molecular Dynamics Simulations”, Fluid Phase Equilibria, 269, 73-79 (2008)

S. Murad, and I. K. Puri, ‘Thermal Transport Across Nanoscale Solid-Fluid Interfaces”, Applied Physics Letters, 92, 133105 (2008).

H. Liu, C. J. Jameson, and S. Murad,” Molecular Dynamics Simulation of Ion Selectivity Process in Nanopores”, Molecular Simulation, 34, 169-175(2008)

H. Yuan, S. Murad, C. J. Jameson, J. D. Olson, “Molecular Dynamics Simulation of Xe Chemical Shifts and Solubility in n-Alkanes”, Journal of Physical Chemistry C, 111, 15771-15783(2007)

S. Murad and I K. Puri, “Dynamics of Nanoscale Jet Formation and Impingement on Flat Surfaces" Physics of Fluids, 19, 128102 [1-4] (2007)

S. Murad and I. K. Puri, “Nanoscale Jet Collision and Mixing Dynamics”, Nano Letters, 7, 707-712 (2007).

S. Banerjee, S. Murad and I. K. Puri, “Preferential Ion and Water Intake Using Charged Carbon Nanotubes’, Chemical Physics Letters, 434, 292-296 (2007)

A. Malani, K. G. Ayappa, and S. Murad, “ Effect of Confinement on the Hydration and Solubility of NaCl in Water”, Chemical Physics Letters, 431,88-93 (2006)

H. Liu, S. Murad, and C. J. Jameson, “Ion Permeation Dynamics in Carbon Nanotubes”, Journal of Chemical Physics, 125, 084713 [1-12] (2006).

S. Banerjee, S. Murad, and I. K. Puri,Hydrogen Storage in Carbon Nanostructures: Possibilities and Challenges for Fundamental Molecular Simulations”, Proceedings of the IEEE, 94, 1806-1814 (2006).

W. Jia and S. Murad, “Molecular Dynamics Simulation of Pervaporation in Zeolite Membranes”, Molecular Physics, 104, 3033-3043 (2006).

S. Murad,’” The Role of Magnetic Fields on the Membrane-Based Separation of Aqueous Electrolyte Solutions “, Chemical Physics Letters, 417, 465-470 (2006)

M. Krishnamurthy, S. Murad and J. D. Olson, “Molecular Dynamics Simulation of Henry’s constant of Argon, Nitrogen, Methane and Oxygen in Ethylene Oxide”, Molecular Simulation, 32, 11-16 (2006).

J. Zhan, J. Dong, M. Luo, H. Xiao, S. Murad ,R. A. Normann,” Zeolite-Fiber Integrated Optical Chemical Sensors for Detection of Dissolved Organics in Water”, Langmuir, 21 , 8609-12 (2005).

W. Jia and S. Murad, “Separation of Gas Mixtures Using a Range of Zeolite Membranes: A Molecular Dynamics Study”, Journal of Chemical Physics, 122, 234708[1-11] (2005).

R. M. Turian and S. Murad, “Capillary Flow of Power-Law Non-Newtonian Liquids in Circular Tubes”, Chemical Engineering Communications, 192,575-80 (2005).

S. Murad and L. C. Nitsche, “The Effect of Thickness, Pore Size and Structure of a Nanomembrane on the Flux and Selectivity in Reverse Osmosis Separations: A Molecular Dynamics Study”, Chemical Physics Letters, 397, 211-215 (2004).

C. J. Jameson, D. N. Sears and S. Murad, “Molecular Dynamics Averaging of Xe Chemical Shifts in Liquids”, Journal of Chemical Physics, 125, 9581-92 (2004).

S. Murad, W. Jia, and M. Krishnamurthy, “Ion-Exchange of Monovalent and Bivalent Cations with NaA Zeolite Membranes: A Molecular Dynamics Study”, Molecular Physics, in press (2004).

W. Jia and S. Murad, “Molecular Dynamics Simulations of Gas Separations Using FAU-Type Zeolite Membranes”, Journal of Chemical Physics, 120, 4877-4885 (2004).

R. M. Turian and S. Murad, “Capillary Flow of Power-Law Non-Newtonian Liquids in Circular Tubes”, Chemical Engineering Communications, in press (2004).

C. J. Jameson and S. Murad, “On Using NMR Chemical Shift to Assess Polar-Nonpolar Cross-Intermolecular Interactions”, Chemical Physics Letters, 380, 556-562 (2003).

L. Consolini, S. K. Aggarwal and S. Murad, "A Molecular Dynamics Simulation of Droplet Evaporation, International Journal of Heat and Mass Transfer", 46, 3179-88 (2003).

S. Murad, W. Jia and M. Krishnamurthy, "Molecular Simulations of Ion Exchange in NaA Zeolite Membranes", Chemical Physics Letters, 369, 402-8 (2003).

E. Enciso, N. G. Almarza, S. Murad and M. A. Gonzalez, " A Nonequilibrium Molecular Dynamics Approach to Fluid Transfer Through Microporous Membranes", Molecular Physics, 100, 2337-49 (2002).

S. Murad and J. Lin, " On Using Thin Zeolite Membranes and External Fields to Separate Supercritical Aqueous Electrolyte Solutions", Industrial & Engineering Chemistry Research, 41, 1076-83 (2002).

S. Murad and S. Gupta, " Molecular Dynamics Simulation for Henry's Constant of Oxygen in Benzene", Fluid Phase Equilibria, 187, 29-37 (2001).

J. Lin and S. Murad, "A Computer Simulation Study of the Separation of Aqueous Solutions Using Thin Zeolite Membranes", Molecular Physics, 99, 1175-81(2001).

H. Yan, S. Murad, and E. Enciso, "Molecular Simulation of Membrane Based Separations of Ethanolic Electrolyte Solutions", Fluid Phase Equilibria, 183, 279-87 (2001).

J. Lin and S. Murad, " The Role of External Electric Fields in Membrane-Based Separation Processes: A Molecular Dynamics Study", Molecular Physics, 99, 463-9 (2001).

S. Murad and S. Gupta, " A Simple Molecular Dynamics Simulation for Calculating the Henry's Constant and Solubility of Gases in Liquids", Chemical Physics Letters, 319, 60-64 (2000).

K. Oder and S. Murad, "Molecular Simulation of Membrane Based Separations of Supercritical Electrolyte Solutions", Molecular Simulation, 25, 229-38 (2000).

 
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