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Molecular Simulations Workshop

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 Otto H. York Department of Chemical and Materials Engineering will hold the third workshop on molecular simulations.

The goal of this workshop was to bring together different research groups at NJIT and Rutgers working on molecular and atomistic modeling. Our guest is Prof. Alex Neimark from Rutgers University and his group.

Below is the program and the schedule of the talks. The format is the following: each presentation will be 15-20 minutes, plus 5 additional minutes for discussion.

Workshop Program

  • 10:00-10:10 Prof. Gennady Gor, NJIT, CME Department, Opening Remarks
  • 10:10-10:30 Shivam Parashar, Rutgers, CBE Department, "Adsorption Based Pore Structure Characterization of Micro-Mesoporous Kerogen Fractions of Shales"
  • 10:35-10:55 Mo Li, NJIT, CME Department, "Overcoming the Sabatier principle: DFT prediction of tunable catalysis on switchable 2D ferroelectric surfaces"
  • 10:55-11:10 Coffee/Discussion Break
  • 11:10-12:00 Invited Speaker: Prof. Alexander Neimark, Rutgers, CBE Department, "Coarse-Grained Simulations of Interactions of Nanoparticles with Soft Interfaces"
  • 12:15-1:15 Lunch/Discussion Break
  • 1:15-1:35 Ella Ivanova NJIT, CME Department, "Molecular simulation of benzene adsorption on carbon surface: towards understanding of soot restructuring"
  • 1:40-2:00 Bruno Souza NJIT, CEE Department, "A ReaxFF-based molecular dynamics study on the pyrolysis mechanism of PFAS"
  • 2:05-2:25 Daniel Mottern NJIT, CME Department, "Density Functional Theory for Determining Adsorptive Strength of Highly Porous Crystalline Materials"
  • 2:25-2:50 Coffee/Discussion Break
  • 2:50-3:10 Nicholas Corrente Rutgers, CBE Department, "Deformation of Nanoporous Carbons in the Process of Binary Adsorption"
  • 3:15-3:35 Alina Emelianova NJIT, CME Department, "Molecular Simulation Study of Elastic Properties of Carbon Dioxide Adsorbed in Silicalite-1"
  • 3:40-4:00 Prof. Gennady Gor, NJIT, CME Department, Closing Remarks

If you are interested in participating in the next workshop, please contact the organizer, Prof. Gennady Gor directly via e-mail:

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