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

4/21/2023: We are organizing the molecular simulation workshop. More information here!

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.

8/20/2022: Our high-school interms gave final presentations based on their summer research at the Partners in Science research symposium. Sharvani spoke on "Predicting the Surface Tension of Organophosphorus Liquids" and Josh presented on "Theoretical Predictions and Models for Viscosity of Organophosphorus Liquids".

8/16/2022: Gennady visited the Liberty Science Center and met with the participants high-school summer research program Partners in Science to speak on "College and Research: Q&A with a ChemE Professor".

8/04/2022: Gennady gave a seminar "Molecular Modeling of Sarin and its Simulants: In Bulk, In Aerosols, and Adsorbed" at the Edgewood Chemical Biological Center.

7/29/2022: We hosted our collaborators from ExxonMobil Corporate Strategic Research, Dr. John Valenza and Dr. Peter Ravikovitch. With their help, and also with help of our collaborators Prof. Boris Gurevich and Prof. Maxim Lebedev (from Curtin University, Australia), Jason Ogbebor assembled a new adsorption-ultrasonic setup and started getting first experimental data for our NSF project.

7/28/2022: Jason Ogbebor and Matt Stickles presented the results of their research at the 2022 Undergraduate Summer Research and Innovation (URI) Symposium.

7/05/2022: Our paper (Ivanova, E. V.; Emelianova, A.; Khalizov, A. F.; Gor, G. Y. "Molecular Simulation of Benzene Adsorption in Graphitic and Amorphous Carbon Slit Pores") was published in J. Chem. Eng. Data as a part of the Special Issue: Equilibrium Adsorption Data for Energy and Environmental Applications. The PDF is available at DOI: 10.1021/acs.jced.2c00063. This work is a step towards understanding the microscopic mechanism of restructuring of atmospheric soot aggregates.

7/05/2022: Welcome to our High School Summer Research Interns, Sharvani Vadlamani and Joshua Oliveira, participants of the Partners in Science program run by the Liberty Science Center.

6/24/2022: Gennady and Elly attended the MSEE Annual Technical Review held on 6/22/2022-6/24/2022 at Johns Hopkins University in Baltimore, MD. Gennady presented a talk "Surface Tension of Organophosphorus Compounds" and Elly presented a poster "Predictions of the Surface Tensions of CWA and their Simulants" based on their collaborative work with Dreizin's group.

6/17/2022: Gennady participated in The Faculty Fellowship Program in Israel, establishing new connections with Israeli researcher at the Ben Gurion University, Bar Ilan University, Tel Aviv University, Technion - Israel Institute of Technology, etc.

6/17/2022: Elly attended the CECAM Workshop Modeling adsorption in microporous carbons: Bridging methods and crossing boundaries between applications held on 6/14/2022-6/17/2022 in Bordeaux, France, presenting a poster "Benzene Adsorption in Graphitic and Amorphous Carbon Pores: a Molecular Simulation Study".

6/15/2022: NJIT Board of Trustees approved a recommendation that Gennady Gor will be granted promotion to the rank of Associate Professor with tenure effective with the beginning of the 2022-2023 academic year.

5/27/2022: This week was an important week for the adsorption community: the main triennial meeting 14th International Conference on Fundamentals of Adsorption (FOA-14) was held at Broomfield, CO, USA on May 22-27, 2022. Alina presented a poster "Molecular Simulation Study of Elastic Properties of Carbon Dioxide Adsorbed in Silicalite-1" (A. Emelianova, G. Y. Gor), Elly presented a talk "Molecular Simulation of Benzene Adsorption on Carbon Surface: Towards Understanding of Soot Restructuring" (E. V. Ivanova, A. F. Khalizov, G. Y. Gor), Gennady presented the talk "Compressibility of Confined Water: a Molecular Simulations Study" (G. Y. Gor, J. Ogbebor, A. F. Khalizov)

5/23/2022: Congratulations to Jason Ogbebor and Matt Stickles on their URI Provost Summer Fellowships!

5/05/2022: Gennady presented an online seminar "Compressibility of Nanoconfined Fluids: Relating Atomistic Modeling to Ultrasonic Experiments" at the seminar series organized by the ATOMS group.

4/29/2022: The CME department held the Annual Scholarship, Service, and Research Awards Ceremony, where three of our group members received a number of awards: Elly received the Graduate Student Early Publication Award, Alina received the Graduate Research Award, and Marcos received the Undergraduate Research Award. Marcos also received Thomas C. Pederson '76 Endowment Scholarship, Chemical Merit Scholarship, Chemical and Materials Annual Scholarship, and Peter O. Shull '55-EASM Scholarship. Congratulations!

4/23/2022: After a long break due to the pandemic, we revitalized our tradition on Molecular Simulation Workshops. Following our fruitful 2018 workshop, and 2019 workshop on May 13, 2022 the CME Department and the Gor group organized the third workshop on molecular simulations. More details...

4/22/2022: Gennady gave a presentation "Python for Chemical Engineers: an Efficient Approach to Teach Non-Programmers to Program" at the 2022 Spring ASEE Middle Atlantic Section Conference, held at NJIT on April 22-23, 2022. The PDF of the paper is available online.

4/20/2022: Jason presented his poster "Effect of Nanoporous Confinement on the Compressibility of Water: A Molecular Simulation Study" at the 2022 Dana Knox Student Research Showcase.

4/15/2022: Congratulations to Marcos on making his next career step! He received admission from all the top PhD programs he applied to: UPenn, Columbia, Princeton, and MIT. He accepted the Princeton's offer and will join the Princeton CBE department this Fall.

4/09/2022: On April 8-9, 2022 NJIT hosted 2022 AIChE Mid-Atlantic Region Student Conference. Thanks to Ella, Alina and Santiago for volunteering, and congratulations to Allen and his ChemE car team on the 1st Place in the ChemE Car Poster contest and 2nd Place in the ChemE Car Performance contest!

4/09/2022: Congratulations to Marcos on the Outstanding Chemical Engineering Senior award!

3/29/2022: Congratulations to Alina and Elly on the travel grant from NSF and DOE to participate in FOA-14, the 14th International Conference on Fundamentals of Adsorption.

2/08/2022: NJIT highlighted our group on the news. The article "Chemical Engineering Solves Problems with Computer Simulation" by Evan Koblentz tells how we apply molecular simulation to problems related to lethally toxic chemicals, as well as to new generations of tooth paste.

11/30/2021: Alina presented her work on developing force fields for organophosphorus compounds at the "NJIT Graduate Research Day 2021". Her presentation took the second place and received a travel award from the Graduate Students Association.

11/12/2021: Our group attended the AIChE Annual Meeting in Boston, MA. Gennady and Alina chaired the "Molecular and Data Science Modeling of Adsorption" session. Jason presented a poster "Effect of Nanoporous Confinement on the Compressibility of Water: A Molecular Simulation Study" in the undergraduate poster session, Alina presented a talk "Revisiting the Trappe Force Field for Organophosphorus Compounds: Sarin, DMMP, and DIMP" and a poster in the special WIC Session. Gennady gave a talk "Oral Exams in Undergraduate Cheme Thermo Taught Online" in the Education Divison session.

10/22/2021: Gennady gave a seminar "Coupling Adsorption and Mechanics in Nanoporous Materials" at The Department of Physics Seminar Series at the ITMO University.

10/19/2021: Our topical review (Kolesnikov, A.; Budkov, Y. A. and Gor, G. Y. "Models of adsorption-induced deformation: ordered materials and beyond") has been accepted for publication in Journal of Physics: Condensed Matter. The paper is available online at DOI: 10.1088/1361-648X/ac3101

10/19/2021: Gennady presented an invited talk "Compressibility of Adsorbed Water from Molecular Simulations" at the Dubinin Conference "Physicochemical problems of adsorption, structure and surface chemistry of nanoporous materials" at IPCE RAS, Moscow, Russia, October 18-22, 2021.

10/15/2021: Congratulations to Alina on the 2021 AIChE Women in Chemical Engineering (WIC) Travel Award!

10/07/2021: Our paper (Emelianova, A. and Gor, G. Y. "Molecular Simulations of Vapor-Liquid Equilibrium of Isocyanates") has been accepted for publication in J. Phys. Chem. B. This is an example of use of molecular simulations as an alternative to experiments -- when the compounds of interest are toxic, so that its experimental studies are dangerous and challenging. The paper is available online at DOI: 10.1021/acs.jpcb.1c07132

9/20/2021: Gennady presented an invited talk "Fluctuations in Confined Fluid from Molecular Simulation and their Relation to Experiments" at the CECAM Workshop "Recent progress in the statistical mechanics of solutions through Kirkwood-Buff integrals and related approaches" held in Dijon, France, September 20-22, 2021.

8/23/2021: Congratulations to Elly on successful defence of her dissertation proposal!

7/21/2021: Gennady presented an overview of ChemE profession and ChemE research for a group high-school students participating in the Liberty Science Center's summer research program Partners in Science.

6/29/2021: Welcome to our High School Summer Research Intern, Siddarth Kunisetty from Middlesex County Academy for Science, Mathematics, and Engineering Technologies. Sid is a participant of the Partners in Science program run by the Liberty Science Center.

6/18/2021: Congratulations to Max on succesful defense of his doctoral dissertation "Advances in Modeling Gas Adsorption in Porous Materials for the Characterization Applications"!

6/05/2021: Gennady Gor and Patrick Huber (together with Ahmad Sakhee-Pour) organized the minisymposium "Fluids in Nanoporous Media" at the 13th Interpore Annual Meeting, held online on May 31-June 4, 2021. This year was the 6th time our minisymposium was a part of the Interpore meeting.

Earlier news items are here.

Last modified: March 10, 2023

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