Computational Laboratory for Porous Materials
Professor Gennady Gor and his group focus on porous materials and confined fluids, ranging from nanoporous adsorbents and polymer membranes to geological materials, like coal and shale. We use various modeling techniques to represent phenomena at the nanoscale: Monte Carlo simulations, molecular dynamics, density functional theory, etc.
News and recent publications
3/14/2018: Congratulations to Zachary Lyandres (Tenafly High School) on Yale Science and Engineering Award for his presentation at Nokia Bell Labs North Jersey Regional Science Fair. Zach presented the results of his research carried out at Computational Laboratory for Porous Materials during the Summer 2017. More information is available at NJRSF website
2/23/2018: The presentation "Analytical Model for Vapor Condensation on Soot Agglomerates" by Gennady Gor, Chao Chen and Alexei Khalizov was named the Best Presentation of the Session at the 2017 AIChE Annual Meeting in Minneapolis.
1/30/2018: Welcome to Taylor Kvist and Nich Corrente, who join the group as undergraduate researchers!
1/10/2018: Welcome to Alina Emelianova, who joins the group as a Ph.D. student!
1/03/2018: Congratulations to Chris Dobrzanski on his first journal publication, which has been accepted to J. Chem. Phys.! In this work we simulated liquid argon in model nanopores and calculated its compressibility. We showed that along with the pore size, the pore shape affects the elastic modulus of confined argon: argon is a spherical pore is stiffer than in the cylindrical pore of the same size. This observation suggests that elasticity of confined fluids can be used as a quantitative measure for calculation of pore size distribution of a nanoporous sample.
The paper is available online at the J. Chem. Phys. webpage
12/28/2017: Our new paper "Gassmann Theory Applies to Nanoporous Media" (by Gennady Gor and Boris Gurevich) came out in Geophysical Research Letters. Gassmann theory describes the propagation of sound waves in fluid-saturated porous media, which is essential for exploration geophysics. Does this theory apply to nanoporous media, such as shales? For shales it still remains an open question, yet our paper showed that for a model nanoporous medium, Vycor glass, the Gassmann theory works. In order to apply the Gassmann equation for such system, the fluid properties have to be modified to take into account the solvation pressure in the nanopores. Our findings set up a theoretical framework for investigation of fluid-saturated nanoporous media using ultrasonic elastic wave propagation.
The paper is available online at: the GRL webpage
11/06/2017: Max Maximov and Chris Dobrzanski present their works at the 2017 Annual Meeting of the American Physical Society Mid-Atlantic Section. Both works employed Monte Carlo molecular simulations to model thermodynamics of fluids in the nanopores. Max spoke on "Argon Adsorption in Three-Dimensional Ordered Mesoporous (3DOm) Carbons: Monte Carlo Molecular Simulation Study" and Chris on "Calculation of elastic properties of argon confined in nanopores of various morphologies using grand canonical Monte Carlo"
11/01/2017: Gennady Gor attends AIChE annual meeting, presenting the results of Christopher Dobrzanski's work "Compressibility of Argon Confined in Nanopores: Effect of the Pore Geometry" and a joint work with Khalizov's group "Analytical Model for Vapor Condensation on Soot Agglomerates"
10/24/2017: Gennady Gor gives a seminar at St. Petersburg State University, Department of Statistical Physics speaking "On the Problem of Condensation-Induced Restructuring of Soot Agglomerates" based on the collaborative work with the Khalizov's group
10/17/2017: Gennady Gor gives a talk "Fluctuations of number of particles in the fluid confined in a nanopore" at the 5th Russian conference
"Metastable States and Fluctuation Phenomena" held in in Yekaterinburg (Russia) at the Institute of Thermal Physics of the Ural Branch of the Russian Academy of Sciences. This work demonstrated how compressibility of confined fluid can be extracted from the Monte Carlo simulation in the grand canonical ensemble (GCMC). Ironically, among the conference participants was famous Professor Norman, the father of the GCMC method.
10/06/2017: Gennady Gor gives a seminar at NJIT's Department of Mathematical Sciences, speaking on "How to Interpret Ultrasonic Experiments on Fluid-Saturated Nanoporous Media?" within the Applied Mathematics Colloquium series
9/19/2017: Lukas Ludescher joins the group as a visiting Ph.D. student. Lukas is a Ph.D. student in Montanuniversitaet Leoben, where he works on a collaborative project on sorption-induced deformation. He came to the US to work on the computational aspects of this project.
9/05/2017: Maksim (Max) Maksimov joins the group as a Ph.D. student
7/28/2017: Gennady Gor visits the DuPont Experimental Station (Wilmington, DE) and gives a seminar "Compressibility of the fluids confined in the nanopores"
7/28/2017: Armani-Christian Roxas presents the results of his research "Surface Stresses Induced by Polycyclic Aromatic Hydrocarbon Condensation on Carbon Surface: Molecular Dynamics Simulation" at the Undergraduate Summer Research Symposium at NJIT. Read more about the symposium on the NJIT web site
7/17/2017: Gennady Gor attends the "DIANA" workshop organized by Oskar Paris at Montanuniversitaet, Leoben, Austria. In addition to discussing the collaborative work on adsorption-induced deformation of hierarchical mesoporous structures, he gives a seminar "What can we learn about elasticity of nanoporous material from elasticity of fluid in its pores?"
7/11/2017: Gennady Gor attends the Sixth Biot Conference on Poromechanics in Paris, giving an oral presentation "Bulk Modulus of Not-So-Bulk Fluid". The proceedings of the conference are published by ASCE and are available online here
6/29/2017: Gennady Gor gives an oral presentation at the International Conference on Nucleation and Atmospheric Aerosols (ICNAA2017) in Helsinki, Finland. He presents the work done in collaboration with Khalizov's group "Kinetic model for condensation-induced restructuring of atmospheric soot agglomerates". The extended abstract of the conference are available online here
6/19/2017: High school students Marcelo Munoz and Zachary Lyandres join the group to carry out research during the summer.
5/26/2017: A new paper "Adsorption-Induced Deformation of Hierarchically Structured Mesoporous Silica - Effect of Pore-Level Anisotropy" written as a result of collaborative work of Gennady Gor with reserachers from ZAE Bayern (Germany), Montanuniversitaet Leoben (Austria), University of Salzburg (Austria), Rutgers University and Naval Research Lab has been published in Langmuir. In addition to the unique experimental results, the paper presents a new model of deformation of a material with channel-like pores due to adsorption which distinguish the stresses normal to the channel and along the channel. The paper is available online at: the Langmuir webpage
5/19/2017: Gennady Gor gave an oral presentation "Elastic Properties of Confined Fluids and their Application for Characterization of Porous Materials" at the XI International Conference on Characterization of Porous Solids in Avignon. Two other contributions based on the collaborative work of Dr. Gor with ZAE Bayern (Germany) were presented at the conference by Christian Balzer.
5/12/2017: Christopher Dobrzanski and Gennady Gor attended the Interpore conference in Rotterdam. Christopher presented the results on his research obtained within the 1st year of his Ph.D. studies.
4/26/2017: Armani-Christian Roxas has been awarded the 2017 Provost Undergraduate Summer Research Scholarship to carry out research in the Gor's group during the Summer 2017. Armani will be working on modeling interactions of soot particles with polycyclic aromatic hydrocarbons using molecular dynamics simulation.
3/17/2017: Gennady Gor presented his research on mechanical effects of adsorption at several seminars in St. Petersburg and Moscow: Molecular Physics Department at MEPhI, Institute of Problems of Mechanical Engineering Russian Academy of Sciences, St. Petersburg State Technological Institute, SCAMT laboratory at ITMO University, Laboratory of Physics of Nanostructures at St. Petersburg National Research Academic University.
2/24/2017: Gennady Gor has published an invited review paper on adsorption-induced deformation of nanoporous materials in the journal Applied Physics Reviews. Nanoporous materials play an important role in many chemical engineering applications, in particular they are used as adsorbents. When fluids get adsorbed in the pores that are only a few nanometers wide, the intermolecular forces between the fluids and solids induce very high pressures. These pressures can reach hundreds of atmospheres and cause noticeable deformations even in stiff solid materials. The review paper discusses a variety of cases where these strains are significant: change of permeation of zeolite membranes, swelling of coal, etc. and presents the state-of-the art theoretical understanding of this phenomenon.
The paper is available online (open access) at DOI: 10.1063/1.4975001
1/28/2017: Gennady Gor presents a simple analytical model for condensation-induced restructuring of soot agglomerates at the 35th Northeast Regional Meeting on Kinetics and Dynamics. These are the first results on the collaborative project with Khalizov's group, supported by NJIT Seed grant.
11/20/2016: Dr. Gor organizes Minisymposium Fluids in Nanoporous Media at the Interpore-9 conference. The abstracts for poster presentations are still accepted. More information.
10/26/2016: Molecular simulations suggest that argon confined in a mesopore satisfies classical Tait equation, linear relation between elastic modulus and pressure. Moreover, the slope of this linear relation is the same as for bulk liquid argon. This is the main result of the new Dr. Gor's paper in J. Chem. Phys. This result can be used to determine elastic properties of nanoporous materials.
Dr. Gor received NJIT seed grant to work on restructuring of soot nanoparticles in collaboration with Dr. Khalizov. More information.
Dr. Gor will delivered two talks at the 2016 AIChE Annual Meeting. Compressibility of Confined Fluid and Its Dependence on Pressure and Adsorption-Induced Deformation of Hierarchical Mesoporous Structures
Adsorption-induced deformation can be used to improve the calculation of pore-size distribution of microporous carbons. This was shown in a collaborative paper with ZAE Bayern and Rutgers published in Langmuir