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Molecular Simulations Mini-Workshop

On May 18, 2018 Otto H. York Department of Chemical and Materials Engineering held a mini-workshop on molecular simulations.

The goal of this workshop was to bring together different research groups at NJIT working on molecular and atomistic modeling. The workshop provided a forum for discussion of application of this type of models to problems across various disciplines: chemistry, physics, mechanics, materials science and chemical engineering. The keynote presentation was given by the invited speaker, Prof. Vasily Pisarev, Leading Research Fellow at the International Laboratory for Supercomputer Atomistic Modelling and Multi-scale Analysis and Associate Professor of the National Research University Higher School of Economics in Moscow. The talks were given by NJIT faculty members, postdoctoral researchers and students.

Below is the program and the schedule of the talks. The format is the following: each presentation would be 15 minutes, leaving 5 minutes for discussion. In case we need more time we can use those 20 minutes breaks to continue. Since everyone in the audience works on atomistic or molecular modeling, I would like those presentations to be quite technical and to focus on "what we did" and "how we did it", rather than spending too much time of the motivation and big picture ("why we did it"). Also I want this workshop to be a friendly discussion, something like a big joint group meeting, rather than a formal report like we do at conferences.

Workshop Program

  • 10:00 Prof. Vasily Pisarev, RAS, Russia, (keynote presentation) Title: "Molecular dynamics and multiscale simulations of metastable liquids"
  • 10:30 Dr. Sriram Poyyapakkam Ramkumar Postdoc, NJIT, Physics Department, Title: "Understanding the role of cation disorder in kesterite based CZTS solar cells"
  • 10:50 20 minutes break
  • 11:10 Jatin Kashyap, Ph.D. student, NJIT, MIE Department, Title: "Molecular Simulations of Mechanical Properties of 2D Materials and its Heterostructures."
  • 11:30 Max Maximov, Ph.D. student, NJIT, CME Department, Title: "Kinetic Monte Carlo methods for calculation of fluid phase equilibria"
  • 11:50 Farbod Mahmoudinobar, Ph.D. student, NJIT, Physics Department, Title: "Molecular dynamics simulation of proteins using Umbrella Sampling"
  • 12:10 50 minutes lunch break
  • 1:00 Prof. Beth Nowadnick, NJIT, Physics Department, Title: "Harnessing structural complexity to engineer new multifunctional oxides"
  • 1:20 Vidushi Sharma , Ph.D. student, NJIT, MIE Department, Title: "Atomistic and Molecular Modeling of 2D Materials for Sustainable Energy Storage Systems."
  • 1:40 Alina Emelianova, Ph.D. student, NJIT, CME Department, Title: "Macroscopic Adsorption Models Based on Integrated Interatomic Potentials"
  • 2:00 20 minutes break
  • 2:20 Elena Kirova, Ph.D. student, RAS, Russia, Title: "Dynamics of changes in the stress autocorrelation functions of the aluminum melt during rapid cooling"
  • 2:40 Prof. Cristiano L. Dias, NJIT, Physics Department, Title: "Challenges and opportunities for computer simulations in Biophysics"
  • 3:00 20 minutes break
  • 3:20 Dr. Kamalika Ghatak, Postdoc, NJIT, MIE Department, Title: "Atomistic and Molecular Modeling of Growth Mechanisms of 2D Materials and its Heterostructures."
  • 3:40 Christopher Dobrzanski, Ph.D. student, NJIT, CME Department, Title: "Molecular simulations of temperature effects on elastic moduli and heat capacities of confined fluids"

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