Gennady Gor: Research
The main focus of the Computational Laboratory for Porous Materials is nanoporous materials, solids with pores of 100 nanometers and below. Such materials play a significant role in both nature and technology. Synthetic nanoporous materials are employed in the chemical industry as adsorbents, catalysts and separation membranes, among other uses. Naturally occurring nanoporous materials include coal and shale, key fuels in the production of energy. Another research focus is soot agglomerates, which are not porous, but rather nanostructured materials with features on the same scale as nanoporous solids. We work on the wide spectrum of phenomena related to the interfaces between these nanoporous or nanostructured solids and fluids: fluids adsorption, fluids transport and the propagation of ultrasound in fluid-saturated porous media, to name a few. Our approaches are mainly theoretical; we use various modeling techniques to represent phenomena at the nanoscale: Monte Carlo simulations, molecular dynamics, density functional theory and finite element analysis.
The current projects are:
Note for potential graduate and undergraduate researchers: we are always looking for strong candidates to join the group. The list of the possible projects is not limited to the ones above. Interested candidates should email to Dr. Gennady Gor email@example.com with a short cover letter and a CV. Although most of the projects involve collaborations with experimental groups at NJIT and beyond, our research is purely theoretical and computational. Thus strong math skills is a necessary condition to join the group, programming experience is a plus.
Compressibility of a fluid in a porous medium determines the response of the medium to mechanical loads, and acoustic waves propagation in particular. If the pores of the medium are in the nanometer range, many thermodynamic properties of the fluid confined in such pores are altered, and the fluid compressibility is not an exception. We study the compressibility of simple and complex fluids in confinement using molecular simulations and relate in order to predict the wave propagation in fluid-saturated nanoporous media.
Publications: Maximov, M. A.; Gor, G. Y. "Molecular Simulations Shed Light on Potential Uses of Ultrasound in Nitrogen Adsorption Experiments", Langmuir
2018, 34(51), 15650-15657, DOI: 10.1021/acs.langmuir.8b02909.
Researchers: Chris Dobrzanski, Nick Corrente, Max Maximov Collaborators: Boris Gurevich, Patrick Huber
Publications: Chen, C.; Enekwizu, O. Y.; Fan, X.; Dobrzanski, C. D.; Ivanova, E. V.; Ma, Y.; Gor, G. Y.; Khalizov, A. F. "Single parameter for predicting the morphology of atmospheric black carbon", Environ. Sci. Technol., 2018, 52(24), 14169-14179, DOI: 10.1021/acs.est.8b04201
Researchers: Ogo Enekwizu (Khalizov's group), Elly Ivanova, Collaborators: Alexei Khalizov
When a solid surface accommodates guest molecules, they induce noticeable stresses to the surface and cause its strain. Nanoporous materials have high surface area and, therefore, are very sensitive to this effect called adsorption-induced deformation. In recent years, there has been significant progress in both experimental and theoretical studies of this phenomenon, driven by the development of new materials as well as advanced experimental and modeling techniques. Also, adsorption-induced deformation has been found to manifest in numerous natural and engineering processes, e.g., drying of concrete, water-actuated movement of non-living plant tissues, change of permeation of zeolite membranes, swelling of coal and shale, etc. Our goal is to develop a quantitative molecular-based model for this phenomenon.
Publications: Yurikov, A.; Lebedev, M.; Gor, G. Y.; Gurevich, B. "Sorption-Induced Deformation and Elastic Weakening of Bentheim Sandstone", J. Geophys. Res. Solid Earth, 2018, 123(10), 8589-8601 DOI: 10.1029/2018JB016003
Researchers: Alina Emelianova, Lukas Ludescher, Andrei Kolesnikov Collaborators: Oskar Paris, Gudrun Reichenauer, Patrick Huber
Publications: Galukhin, A. V.; Bolmatenkov, D.; Emelianova, A.; Zharov, I.; Gor, G. Y., "Porous Structure of Silica Colloidal Crystals", Langmuir, 2019, DOI: 10.1021/acs.langmuir.8b03476
Researchers: Marcos Molina, Alina Emelianova, Max Maximov Collaborators: Andrey Galukhin, Ilya Zharov
Researchers: Alina Emelianova, Elizaveta Basharova, Ella Ivanova, Evaristo Villaseco Arribas, Andrei Kolesnikov
Molecular Simulation of Solvation and Softening of Polypropylene Battery Separators in Carbonate SolventsLithium-ion batteries (LIBs) is the leading solution for electrical energy storage, which provide the highest energy and power per unit mass. Although it is already a well-developed technology, it still has one weak point - safety. A lithium-ion battery failure may cause thermal runaway; and the battery can catch on fire. While the performance characteristics of the batteries (e.g. specific power or specific energy) are determined by the electrode materials, the battery safety relies on the separator. LIB separators are typically made of porous semicrystalline polypropylene. Recent experiments showed that, when polypropylene separators are immersed in carbonate solvents used in LIBs, the separators mechanical properties are significantly reduced. The extent of the observed reduction is unexpected, and the physical mechanism is unclear. We aim to elucidate this mechanism on the molecular level to provide a path towards the development of porous polymeric membranes with improved mechanical properties.
Researchers: Marcos Molina, Ella Ivanova
Researchers: Max Maximov