The Gor group at NJIT

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.

Interested in joining the lab?

Note for potential postdoctoral, graduate, undergraduate and high-school researchers: we are always looking for strong candidates to join the group. More details can be found on the positions page. The list of the possible projects is given on the research page, but this list is not necessarily exhaustive.

News and recent publications

11/30/2023: NJIT highlighted the success of our group recent Ph.D. graduate, Alina Emelianova, Exploring the Intricate World of Cellular Processes: A PhD's Path From Moscow to Princeton Via NJIT, a shorter version is also available in the Fall 2023 issue of NJIT Magazine [PDF].

11/17/2023: We hosted Patrick Huber's group members, Guido Dittrich, Juan Sanchez, Laura Gallardo at NJIT, and organized a joint group meeting to discuss various problems related to fluids in nanoporous media.

11/09/2023: Gennady presented three talks at the AIChE Annual Meeting: two contributed "Effect of Water Vapor Adsorption on Ultrasonic Wave Propagation in Nanoporous Glasses" and "Adsorption-Induced Deformation of Zeolites 4A and 13X: Experimental and Molecular Simulation Study", and an invited talk "Predicting Thermodynamic and Transport Properties of Organophosphates: A Molecular Simulation Substitute for Experiments that You Don't Want to Perform" in the AIChE Futures Session. He also chaired the Area 2E session "Molecular and Data Science Modeling of Adsorption".

10/30/2023: Gennady visited UT Austin and gave a seminar on "Compressibility of Fluids in Nanopores: Molecular Modeling and Ultrasonic Experiments" within the Hildebrand Department of Petroleum and Geosystems Engineering Graduate Seminar Series.

10/10/2023: Gennady presented a talk "Swelling of Polypropylene Separators and Its Effect on the Lithium-Ion Battery Performance" at the 244th ECS Meeting in Gothenburg, Sweden.

10/02/2023: Ella attended the 41st AAAR Annual Conference in Portland, Oregon and gave a talk "Modeling of Joint Capillary Condensation of Trace Chemicals and Water on Fractal Soot Aggregate" (Ivanova, E. V.; Hasani, A.; Demidov, E.; Gor, G. Y.; Khalizov, A. F.)

10/02/2023: Gennady participated at the DIMP Workshop organized by the MSEE URA at the Johns Hopkins University, presenting a summary of the group's work performed over the last few years "Molecular dynamics prediction of DIMP and other organophosphorus liquids".

9/12/2023: Gennady visited Texas A&M University presenting a seminar in the Petroleum Engineering Seminar Series.

9/05/2023: Gennady started his sabbatical leave, spending the first part of it at Princeton University working with Howard Stone's Complex Fluids Group.

8/19/2023: This summer our group hosted three high school students, two of them through the Liberty Science Center's Partners in Science program: Rishan Tilve and Alexandra Whittle. At the research symposium organized by the LSC, Rishan presented his research on modeling liquid metals, and Allie presented on modeling ultrasound propagation in batteries.

Allie commented on her experience as follows: "I really enjoyed learning how to code and how to apply it to problems in my desired field of study - chemical engineering - and get actual results that can be used by scientists in their research." Read more in the highlights of the event published by the LSC.

8/10/2023: Gennady attended the Research Project Showcase organized by Bergen Community College, serving as a judge for students poster and participating as a pannelist in the Career Connection.

8/09/2023: Our paper (Ogbebor, J.; Valenza, J. J.; Ravikovitch, P. I.; Karunarathne, A.; Muraro, G.; Lebedev, M.; Gurevich, B. Khalizov, A. F.; Gor, G. Y. "Ultrasonic Study of Water Adsorbed in Nanoporous Glasses") was published in Phys. Rev. E. The PDF is available at DOI: 10.1103/PhysRevE.108.024802.

The paper reports experimental study of water adsorbing in nanoporous glasses. This work, supported by NSF, confirmed our hypothesis that water in a nanopore is stiffer than the bulk water. Congratulations to Jason, on his first publication!

This research was also highlighted in Jason's senior success story.

8/04/2023: Our paper (Emelianova, A.; Balzer, C.; Reichenauer, G.; Gor, G. Y. "Adsorption-Induced Deformation of Zeolites 4A and 13X: Experimental and Molecular Simulation Study") came out in Langmuir. The PDF is available at DOI: 10.1021/acs.langmuir.3c01248.

The experiments done a few years back by Christian Balzer and Gudrun Reichenauer showed qualitative difference in adsorption-induced deformations for two types of zeolites, for which the adsorption isotherms looked very similar. Thermodynamic model was not able to explain this difference. However, coupled MC-MD simulation, utilized by Alina Emelianova, helped to resolve the puzzle.
The paper was selected as "ACS Editors' Choice", so it is available free of charge.

8/03/2023: Emely Urena, a rising senior at the Jose Marti STEM Academy, and a summer intern in my lab as a part of the ACS SEED program, presented her work "Computational Analysis of Excess Properties of Binary Liquid Mixtures" (mentors Ella Ivanova and Matthew Stickles).

7/27/2023: The NJIT Summer URI program culminated with the Research Symposium. Our group hosted two student these summer, Matt Stickles who presented his work "Molecular Dynamics Simulations of Chemical Warfare Agent Surrogate Mixtures" (mentor Ella Ivanova) and Geordy Jomon from Bergen Community College who presented his work "Computational Models for Liquid Gallium" (mentor Santiago Alberto Flores Roman).

6/15/2023: Gennady and Elly attended the MSEE Annual Technical Review held at Johns Hopkins University, presenting the new results on molecular simulation of organophosphorus liquids. Elly's presentation brought her the best poster award!

5/31/2023: Gennady visited Drexel University presenting a seminar on fluids in nanoporous solids in the Materials Science and Engineering Seminar Series.

5/30/2023: We organized the 4th Molecular Simulation Workshop. Over the last few years, this event grew from a small NJIT event into a regional meeting. We hosted a number of researchers from NJIT, Rutgers Newark, Rutgers New Brunswick, StonyBrook, CCNY, UPenn, Princeton and ExxonMobil.

5/25/2023: Our paper (Flores Roman, S.; Barbosa, G.; Gor, G. Y. "Elasticity of Confined Simple Fluids from an Extended Peng-Robinson Equation of State") was published in Ind. Eng. Chem. Res.. The PDF is available at DOI: 10.1021/acs.iecr.3c00549. The paper presents an illustration how compressibility of a confined fluid can be predicted from an equation of state (and discusses the limitations of this approach). Congratulations to Santiago on his first paper!

5/24/2023: Gennady attended the 2023 Interpore Meeting, presenting the work on ultrasound in nanoporous glasses in the Special Session in honor of Signe Kjelstrup, an expert in thermodynamics of small systems.

5/20/2023: NJIT highlighted Jason's senior success, telling an inspiring story about his path from NJIT to MIT. Third year in a row our lab's seniors make it to NJIT News, read here about Marcos Molina ('22) and Sydney Sweet ('21)!

5/11/2023: Gennady presented an plenary lecture "Compressibility of Fluids in Nanoporous Materials: Molecular Modeling and Ultrasonic Experiments" at the 1st International Seminar on Modelling, Simulation and Machine Learning for the rapid development of porous materials, May 10-12, 2023, Cologne, Germany.

4/26/2023: Gennady presented an invited talk "What Can Ultrasound Tell Us About Adsorption" at the Adsorption Week, Conference and PhD Workshop, April 25-27, 2023, Leipzig, Germany.

4/21/2023: Congratulations to Alina on her succesful defense of her doctoral dissertation "Molecular Simulations of Mechanical Effects of Adsorption in Gas and Liquid Phases"! After graduation Alina will be joining Princeton University as a postdoc.

4/15/2023: Gennady presented seminars at the Chemical Engineering departments at Korea University and Busan National University in South Korea.

4/04/2023: Our paper (Ivanova, E. V.; Vasudevan, A.; Senyurt, E. I.; Schoenitz, M; Khalizov, A. F.; Dreizin, E. L.; Gor, G. Y., "Surface Tension of Organophosphorus Compounds: Sarin and its Surrogates") was published in Langmuir. The PDF is available at DOI: 10.1021/acs.langmuir.3c00460. The paper presents a joined experimental and molecular simulation study of surface tension of organophosphates, which is necessary for modeling their aerosols. The work is a collaboration with Ed Dreizin's group, and a part of a larger collaborative effort within the MSEE URA (Materials Science in Extreme Environments University Research Alliance).

3/28/2023: Our paper (Emelianova, A.; Reed, A.; Basharova, E. A.; Kolesnikov, A. L.; Gor, G. Y. "Closer Look at Adsorption of Sarin and Simulants on Metal-Organic Frameworks") was published in ACS Appl. Mater. Interfaces. The PDF is available at DOI: 10.1021/acsami.3c02713. The paper presents a molecular simulation studies of adsorption of organophosphorus compounds in various MOFs. Our results helps identifying which of the simulants represent CWAs better.

3/15/2023: Gennady presented at the Geophysics Seminar at Lawrence Berkeley National Laboratory "Compressibility of Nanoconfined Fluids: Relating Atomistic Modeling to Ultrasonic Experiments".

2/03/2023: Our paper (Maksimov, A. V.; Molina, M.; Maksimova, O. G.; Gor, G. Y. "Prediction of Swelling of Polypropylene Separators and its Effect on the Lithium-Ion Battery Performance") was published in ACS Applied Polymer Materials. The PDF is available at DOI: 10.1021/acsapm.2c02074. This work proposes a simple model to predict how different organic solvents affect the separators in LIBs, changing the resistance of the battery.

1/31/2023: Gennady visited the Department of Department of Chemistry and Biochemistry at Seton Hall University and gave a seminar "Molecular Modeling of Sarin and Its Simulants: Bulk, in Aerosols, and Adsorbed".

1/12/2023: Congratulations to Santiago on his succesful qualifying examination!

12/09/2022: Gennady visited the Department of Materials Science and Engineering at University of Pennsylvania and gave a seminar "Compressibility of Nanoconfined Fluids: Relating Atomistic Modeling to Ultrasonic Experiments". The seminar was also presented online at the Statistical Thermodynamics and Molecular Simulations (STMS) Virtual Seminar Series.

11/23/2022: Gennady presented a plenary talk "Compressibility of Adsorbed Fluids from Molecular Simulations and Ultrasonic Experiments" at the 14th Brazilian Meeting on Adsorption, November 23-25, 2022, Brasilia, Brazil.

11/18/2022: Gor's group attended the AIChE Annual Meeting: Alina Emelianova, Ella Ivanova, and Allen Reed! Ella presented a talk "Surface Tensions of Organophosphorus Compounds". Alina presented two talks "Molecular Simulations of Vapor-Liquid Equilibrium of Isocyanates" and "Molecular Simulations Study of Calcium Carbonate-Amino Acid-Dentin Interactions" and a poster as a postdoc candidate. On the photo Alina and Ella are with Alex Neimark's PhD students: Shivam and Nick (Gor's group alumnus).

11/11/2022: NJIT Highlighted Jason's undergraduate research experience in a short video.

10/27/2022: Our project "A Multiscale Model for Restructuring of Atmospheric Soot Particles" (PI: Khalizov, Co-PI: Gor) was funded by the NSF. More details are available on the NJIT news We have an opening for a postdoctoral researcher and a PhD student to work on this project.

10/21/2022: We are looking for new Ph.D. students to join the lab in January 2023. There are two different Ph.D. opportunities: modeling and experimental (co-advised by Prof. Alexei Khalizov). A postdoctoral position in molecular simulation is also available. More details...

10/19/2022: Gennady visited Johns Hopkins University and gave a seminar "Compressibility of Nanoconfined Fluids: Relating Atomistic Modeling to Ultrasonic Experiments".

10/10/2022: Gennady visited Oregon State University and gave a seminar "Compressibility of Nanoconfined Fluids: Relating Atomistic Modeling to Ultrasonic Experiments", highlighting the most recent results by Jason Ogbebor.

9/27/2022: Gennady presented an invited talk "Condensation-Induced Restructuring of Atmospheric Soot Aggregates" at the Processes in Natural and Technical Particle-Fluid-Systems (PintPFS) workshop in Hamburg, Germany.

9/19/2022: We hosted our collaborator Professor Boris Gurevich from Curtin University in Australia. Boris presented a CME Department Seminar on effects of humidity on wave propagation in rocks.

9/15/2022: The first lecture of Gennady's "Python for Chemical Engineering Calculations" is now on The other lectures will follow soon!

9/01/2022: We received a NSF(USA)/DFG(Germany) grant, "NSF-DFG Confine: Aqueous Electrolytes in Nanoporous Media: Structure, Dynamics and Electrochemo-Mechanical Actuation" in collaboration with Prof. Patrick Huber and Prof. Michael Froba from Hamburg. More details are available on the NJIT news.

Earlier news items are here.

Last modified: October 10, 2023

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