425742 Modeling Porous Materials and Confined Fluids from Atomistic to Continuum Scales

Sunday, November 8, 2015
Exhibit Hall 1 (Salt Palace Convention Center)
Gennady Gor, Center for Computational Materials Science, Naval Research Laboratory, Washington, DC

Expertise and Vision: As a faculty member, I will establish a world-leading group specializing in developing methods for modeling porous materials and fluids confined in nanopores. My unique expertise is a combination of modeling chemical and mechanical processes in porous materials, with my toolkit spanning various computational techniques that cover both micro and macro scales. I am particularly interested in phenomena where fluids affect the mechanical properties and behavior of solid or soft porous materials. My areas of practical interest are shale gas recovery, CO2sequestration and lithium-ion batteries.

Research Experience:

St. Petersburg State University:I received fundamental education in theoretical physics at St. Petersburg State University, Russia. My research was in the field of first-order phase transitions. Particularly, I studied how a system consisting of liquid droplets and vapor evolves in time. In my Ph.D. thesis, supervised by Prof. A. P. Grinin and Prof. F. M. Kuni, I developed a novel approach to the kinetic theory of non-isothermal nucleation using methods of thermodynamics, mathematical statistics, and transport phenomena. 

Rutgers University:During the following two years I worked as a postdoctoral researcher at the Department of Chemical and Biochemical Engineering at Rutgers University (group of Prof. Alexander Neimark). My main focus was on modeling adsorption in nanoporous materials. I achieved the following results: I developed macroscopic and molecular theories of the deformation of nanoporous materials during adsorption. By means of Classical Density Functional Theory and Monte Carlo simulations I modeled nitrogen adsorption in novel types of nanoporous carbons and developed methods for characterization of these materials. These methods have been further successfully implemented in commercial instruments by Quantachrome Inc. I also modeled adsorption and transport of chemical warfare agents in polyelectrolyte (Nafion) membranes.

Princeton University: At Princeton University I worked with Prof. Jean Prevost (Department of Civil and Environmental Engineering) and Prof. Craig Arnold (Department of Mechanical and Aerospace Engineering). I focused on two main areas: CO2 sequestration and lithium-ion batteries. More specifically, I developed models for CO2 behavior during geological storage. It involved the development, implementation, and application of methods of thermodynamics of fluid phases and mechanics for modeling the compositional flow of CO2-brine mixtures. My other achievement was development of a poromechanical model for lithium-ion batteries separator, contributing to the understanding of mechanical behavior of batteries during working cycles.

Naval Research Laboratory:Since September 2014 I am an NRC Research Associate at Center of Computational Materials Science at NRL. I work on developing atomistic (Electronic Structure DFT) and continuum models for mechanical response of nanoporous and nanostructured materials to sorption of fluids. In addition to theory and simulations, I do some experimental work on materials for lithium-ion batteries.

Teaching: Apart from research activities, I have always enjoyed teaching. I have taught a number of courses to a variety of different audiences: from high-school students to Princeton graduate students.

At the poster session, besides giving an overview of my past and current research, I will discuss my plans in research and teaching as a prospective faculty.

Selected publications (from 30+ total): 

[1] Gor G. Y.* Adsorption Stress Changes the Elasticity of Liquid Argon Confined in a Nanopore Langmuir 2014, 30 (45), p. 13564-13569

[2] Gor G. Y.*, Cannarella J., Prevost J. H., Arnold C. B. A Model for the Behavior of Battery Separators in Compression at Different Strain/Charge Rates J. Electrochem. Soc. 2014, 161(11), F3065-F3071

[3] Gor G. Y.*, Paris O., Prass J., Russo P. A., Ribeiro Carrott M. M. L., Neimark A. V. Adsorption of n-Pentane on Mesoporous Silica and Adsorbent Deformation Langmuir 2013, 29 (27), p. 8601-8608

[4] Landers J., Gor G. Y., Neimark A. V. Density Functional Theory Methods for Characterization of Porous Materials (Review) Colloids and Surfaces A 2013, 437, p. 3-32.

[5] Gor G. Y., Elliot T. R., Prevost J. H. Effects of Thermal Stresses on Caprock Integrity During CO2 Storage International Journal of Greenhouse Gas Control 2013, 12, p. 300-309

[6] Gor G. Y., Thommes M., Cychosz K., Neimark A. V. Quenched Solid Density Functional Theory Method for Characterization of Mesoporous Carbons by Nitrogen Adsorption Carbon 2012, Vol. 50 (4), p. 1583-1590

[7] Gor G. Y., Neimark A. V. Adsorption-Induced Deformation of Mesoporous Solids Langmuir 2010, Vol. 26 (16), p. 13021-13027

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