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.

Group meeting and group photo during the COVID crisis.

News and recent publications

5/08/2021: We are looking for a new Ph.D. student to join the lab in September 2021. It is still not late to apply! There are two different opportunities: purely modeling and modeling and experimental (co-advised by Prof. Alexei Khalizov), More details...

5/07/2021: Congratulations to Sydney Sweet to be selected as this year's Newark College of Engineering Outstanding Senior!

4/30/2021: Congratulations to Jason Ogbebor on being selected for the McNair Post-Baccalaureate Achievement Program!

4/27/2021: Congratulations to Vincent Tews and Jason Ogbebor on 2021 Provost Summer Research Fellowship Awards!

4/24/2021: Our invited review (Dobrzanski, C. D.; Gurevich, B.; Gor, G. Y. "Elastic Properties of Confined Fluids from Molecular Modeling to Ultrasonic Experiments on Porous Solids") was published in Appl. Phys. Rev. (Impact Factor = 17.05). Furthermore, this paper was chosen as Editor's Pick, and is highlighted on the journal's webpage. The paper is available online at DOI: 10.1063/5.0024114

4/20/2021: Congratulations to Max Maximov on the CME Department Annual Award for Excellence in Graduate Research!

4/20/2021: Congratulations to Marcos Molina on being selected for the Pathways to Computing Virtual Internship Program! He will work this summer with researchers from ORNL.

4/15/2021: Gennady gave a guest lecture in ChE 101 course "Intro to Chemical Engineering", speaking about research opportunities for undergraduate students in his group and CME department in general.

3/24/2021: Congratulations to Alina, Lisa, Andrei, Evaristo, and Elly! Their paper "Force Fields for Molecular Modeling of Sarin and its Simulants: DMMP and DIMP" has been accepted for publication in J. Phys. Chem. B. This work exemplifies a case when molecular simulations are highly preferential over the experiments, as they allow one to get thermodynamic properties of highly toxic compounds. The paper is available online at DOI: 10.1021/acs.jpcb.0c10505

2/22/2021: Congratulations to Max and Marcos on their work "The Effect of Interconnections on Gas Adsorption in Materials with Spherical Mesopores: a Monte Carlo Simulation Study", which was accepted for publication in J. Chem. Phys.'s Special Topic Collection "Fluids in Nanopores". In this paper we showed that taking into account interconnections between spherical pores when modeling gas adsorption can have a huge effect on the pore-size distribution derived from the kernels of theoretical isotherms. The paper is available online at DOI: 10.1063/5.0040763

1/28/2021: Gennady gave a seminar at "Compressibility of Nanoconfined Fluids" at The Soft Materials Coffee Hour at Princeton University.

1/13/2021: Together with Dr. Irina Molodetsky, Gennady presented a talk "Oral Assessments in the Undergraduate Engineering Courses" at the Institute for Teaching Excellence Workshop, sharing the experience of teaching Thermo II online in the Fall 2020.

12/20/2020: A Special Issue of Chemical Physics Letters "Low Temperature Molecular Physics: in Memory of Leonid Khriachtchev" edited by Gennady Gor, Alexandra Domanskaya, Antti Lignell is now completed and all the articles are published online.

12/04/2020: Gennady gave an invited talk "Compressibility of Nitrogen in Nanopores" at The 24th Annual Meeting of NECZA (Northeast Corridor Zeolite Association).

11/20/2020: The group presented four talks at the Online AIChE Annual Meeting (November 16-20, 2020):
Andrei's work on CMK-3 carbons: DOI: 10.1021/acs.jpcc.0c03963,
Alina's work on solvation pressure: DOI: 10.1002/aic.16542,
Nick's work on confined methane: DOI: 10.1021/acs.energyfuels.9b03592,
Max's work on PSD of opals: DOI: 10.1021/acs.langmuir.9b02252.
The videos of the presentations are available on youtube:

11/12/2020: Registration for the Spring 2021 courses are open. This Spring Prof. Gor will be teaching a new undergraduate elective ChE 490: Python for Chemical Engineering Calculations. Open for all ChemE undergraduates. No pre-reqs. Honors section is available. More details...

10/26/2020: Gennady presented an overview of ChemE profession and ChemE research for high-school students at Jose Marti STEM Academy (Union City, NJ).

10/26/2020: Congratulations to Elly, her first paper "Kinetic Model for Competitive Condensation of Vapor between Concave and Convex Surfaces in a Soot Aggregate" was accepted for publication in Aerosol Science and Technology. This paper is a result of collaborative work with Professor Alexei Khalizov group (NJIT Chemistry), aiming to quantify the process of restructuring of soot particles as a result of vapor condensation on their surface. The PDF of the paper is available at DOI: 10.1080/02786826.2020.1846677

10/15/2020: Gennady gave an invited talk "Molecular Modeling of Organophosphorus Compounds Revisited" at the "International Conference on Computer Simulation in Physics and beyond" (October 12-16, 2020, Moscow, Russia).

10/05/2020: Elly presented a talk "Model for Competitive Condensation of Supersaturated Vapor on a Soot Aggregate" (E. Ivanova, A. F. Khalizov, G. Y. Gor) at the AAAR 38th Annual Conference (October 5-9, 2020).

9/24/2020: Gennady presented a seminar "Compressibility of Subcritical and Supercritical Fluids Confined in Nanopores" at Chemical and Petroleum Engineering graduate seminar series at The University of Kansas. The recording of the lecture is available on our youtube channel.

9/01/2020: Gennady Gor and Patrick Huber organized the minisymposium "Fluids in Nanoporous Media" at the 12th Interpore Annual Meeting, held online on August 31-September 5, 2020. Gennady gave a talk "Density Functional Theory Model for Adsorption-Induced Deformation of Materials with Convex Pore Walls" (A. Kolesnikov, G. Y. Gor), the recording of the talk is available on our youtube channel.

8/19/2020: Our High School Summer Research Interns presented the results of their research projects: Aditya Sivaraman spoke on "Isothermal Elastic Modulus of a Square-Well Fluid in a Nanopore" and Caroline Zhao presented on "Solvation Pressure of a Confined Square-Well Fluid".

8/12/2020: Our new paper got accepted to J. Phys. Chem. C. The work "Density Functional Theory Model for Adsorption-Induced Deformation of Mesoporous Materials with Non-Convex Pore Geometry" reports the results obtained by Dr. Andrei Kolesnikov during his recent research stay at NJIT as a DAAD scholar.
Using the classical density functional theory we have modeled gas adsorption in CMK3-type of materials, where the pores are formed as spaces between the hexagonally arranged rods. Furthermore, we calculated the solvation pressure induced by gas adsorption, which drives the adsorption-induced deformation process. Our predictions show a qualitatively different behavior as compared to the cylindrical pore model, frequently used for these materials.
The PDF is available at DOI: 10.1021/acs.jpcc.0c03963

8/06/2020: Gennady gave an invited talk "Compressibility of Nanoconfined Fluids: Relating Atomistic Modeling to Ultrasonic Experiments" at the "Atomistic Simulations for Industrial Needs" workshop organized by NIST. The workshop was held online on August 5th to 7th, 2020 and the workshop materials are available at here. The slides of the presentation can be found here.

7/15/2020: 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. The recording of the lecture is available on Youtube.

7/06/2020: Welcome to our High School Summer Research Interns, participants of the Partners in Science program run by the Liberty Science Center: Aditya Sivaraman from South Brunswick High School and Caroline Zhao from Union County Magnet High School!

6/26/2020: Alina gave a talk at the NJIT Material Advantage Meeting. She presented some preliminary results on her work "Adsorption-Induced Deformation of Faujasite Zeolites: Molecular Simulation Study". The video of her presentation is available on youtube.

6/24/2020: Congratulations to Alina and Max, their paper "Solvation Pressure in Spherical Mesopores: Macroscopic Theory and Molecular Simulations" was published in AIChE Journal. The PDF is available at DOI: 10.1002/aic.16542

5/29/2020: Congratulations to Elly on her succesful qualifying examination!

4/28/2020: Welcome to Maya Ghosh and Vinny Tews, who joined the group recently as undergraduate researches!

4/17/2020: Congratulations to Chris on successful Ph.D. defense!

4/08/2020: Congratulations to Alina who has been awarded a Chemical Engineering Annual Scholarship and Service Award for her outstanding service to the department!

4/01/2020: Another paper by Chris and Nick was published, now in Industrial & Engineering Chemistry Research. Congratulations! The work "Compressibility of Simple Fluid in Cylindrical Confinement: Molecular Simulation and Equation of State Modeling" demonstrates how a modified cubic EOS predicts the departure of compressibility of fluid due to confinement.
The PDF is available at DOI: 10.1021/acs.iecr.0c00693

3/21/2020: The long-awaited paper by Lukas Ludescher came out in Adsorption. His work "Capillary Bridge Formation between Hexagonally Ordered Carbon Nanorods" resulted from his research visit in the Fall 2017. It presented a neat analytical model for gas adsorption in templated monolithic nanoporous carbons.
The PDF is available at DOI: 10.1007/s10450-020-00215-6

1/20/2020: Congratulations to Nick and Chris on their new paper, which came out in Energy & Fuels today! The work "Compressibility of Supercritical Methane in Nanopores: a Molecular Simulation Study" shows that the effect of confinement on compressibility of supercritical fluid is much stronger than on subcritical.
The PDF is available at DOI: 10.1021/acs.energyfuels.9b03592

1/16/2020: Gennady visited two leading universities in Moscow. He attended a Workshop at SkolTech, presenting a talk "Compressibility of Simple Fluids in Nanopores and its Effect on Wave Propagation in Fluid-Saturated Porous Media". Additionally he presented "Adsorption-Induced Deformation of Nanoporous Materials" at joint seminar organized by the Center for Design, Manufacturing, and Materials (CDMM) and the Center for Computational and Data-Intensive Science and Engineering (CDISE).
At Moscow State University Gennady visited the physics department and gave a seminar on "Compressibility of Subcritical and Supercritical Fluids Confined in Nanopores".

12/17/2019: Gennady has been awarded NSF CAREER Award from the CBET Interfacial Engineering Program "Coupling Adsorption and Mechanics: Towards the Development of Smart Porous Materials"

12/09/2019: Congratulations to Alina on successful defence of her dissertation proposal!

11/15/2019: The Gor group attended the AIChE Annual Meeting in Orlando, Florida. Chris, Max and Alina delivered oral presentations, Gennady chaired Molecular Simulations of Adsorption session.

10/21/2019: Congratulations to Max on his new paper, which came out in Langmuir today. The work "Pore Size Distribution of Silica Colloidal Crystals from Nitrogen Adsorption Isotherms" is a result of collaboration with Dr. Galukhin from Kazan Federal University.
The PDF is available at DOI: 10.1021/acs.langmuir.9b02252

10/21/2019: Gennady visited Ohio University presenting a talk "Compressibility of Simple Fluids Confined in Nanopores" in the Department of Chemical and Biomolecular Engineering seminar series.

10/01/2019: Welcome to new group members: undergraduate researchers Alexander Guillen and Daniel Galada, and visiting researchers Dr. Andrei Kolesnkiov and Prof. Veniamin Morgenshtern.

Earlier news items are here.

Last modified: May 8, 2021

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