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 and alumni in October 2021. Front row (left to right): Prof. Gennady Gor, Vera Gor, Sasha Gor, Elly Ivanova (PhD student), Alina Emelianova (PhD student), Dr. Chris Dobrzanski (PhD 2020, now postdoc at Rowan University), Caroline Zhao (Intern 2020, now at Princeton University), Jessica Corrente. Back row: Jason Ogbebor (BS student), Marcos Molina (BS student), Nick Corrente (BS 2019, now PhD student at Rutgers University). Photo by Nick Corrente
News and recent publications
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.
11/30/2021: We are looking for new Ph.D. students to join the lab in January or September 2022. It is still not late to apply! There are two different opportunities: purely modeling and modeling and experimental (co-advised by Prof. Alexei Khalizov), additionally a Postdoctoral Position is available. More details...
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.
5/21/2021: Congratulations to Chris Kossor on receiving the President's Medal for Academic Excellence!
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 "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.
Earlier news items are here.