Shivam Parashar

I am a Ph.D. candidate working with Dr. Alexander V. Neimark at Rutgers University. My research holds significant practical implications for various energy and environmental applications. These spans from gas separations, energy, and gas storage on nanoporous adsorbents to carbon dioxide sequestration and enhanced gas recovery from shale and coal reservoirs. My present work focusses on theoretical studies of adsorption in two types of nanoporous materials: Metal-organic frameworks (MOFs) and Kerogens. I use the Monte Carlo, Molecular Dynamics, Density Functional Theory and Machine learning to model the nanoscale systems and predict their properties. Most of my simulations are run on RASPA, LAMMPS and MCCS Towhee.

news

Jun 17, 2024	Shivam Joins Lam Research, a semiconductor company, as a computational modeling and software engineering expert.
Jun 7, 2024	Shivam defends his Ph.D. titled, “Molecular Simulations based Pore Structure Characterization of Nanoporous Materials” at Rutgers University.
May 21, 2024	Shivam won the 3rd best poster award for PyCOSMOS: A Python Tool for Compartmentalization of Unit Cells of Metal-Organic Frameworks, Presented at the 9th Characterization of Porous Materials Conference.
Feb 6, 2024	Our cover art associated with the manuscript, Pore Structure Compartmentalization for Advanced Characterization of Metal-Organic Framework Materials has been selected as a front cover for the Journal of Chemical Information and Modeling. (see cover)

selected publications

Pore Structure Compartmentalization for Advanced Characterization of Metal-Organic Framework Materials

Shivam Parashar, and Alexander V. Neimark

Journal of Chemical Information and Modeling, 2024

Bib HTML

@article{compartmentalization,
  title = {Pore Structure Compartmentalization for Advanced Characterization of Metal-Organic Framework Materials},
  author = {Parashar, Shivam and Neimark, Alexander V.},
  journal = {Journal of Chemical Information and Modeling},
  year = {2024},
  doi = {10.1021/acs.jcim.3c01872},
}

Monte Carlo Simulations of Nanopore Compartmentalization Yield Fingerprint Adsorption Isotherms as a Rationale for Advanced Structure Characterization of Metal–Organic Frameworks

Shivam Parashar, Qing Zhu, Silvio Dantas, and Alexander V. Neimark

ACS Applied Nano Materials, 2021

Bib HTML

@article{doi:10.1021/acsanm.1c00937,
  author = {Parashar, Shivam and Zhu, Qing and Dantas, Silvio and Neimark, Alexander V.},
  title = {Monte Carlo Simulations of Nanopore Compartmentalization Yield Fingerprint Adsorption Isotherms as a Rationale for Advanced Structure Characterization of Metal–Organic Frameworks},
  journal = {ACS Applied Nano Materials},
  volume = {4},
  number = {5},
  pages = {5531-5540},
  year = {2021},
  doi = {10.1021/acsanm.1c00937},
  url = {https://doi.org/10.1021/acsanm.1c00937},
}

Molecular Modeling and Adsorption Characterization of Micro-Mesoporous Kerogen Nanostructures

Shivam Parashar, Peter I. Ravikovitch, and Alexander V. Neimark

Energy & Fuels, 2022

Bib HTML

@article{doi:10.1021/acs.energyfuels.2c02876,
  author = {Parashar, Shivam and Ravikovitch, Peter I. and Neimark, Alexander V.},
  title = {Molecular Modeling and Adsorption Characterization of Micro-Mesoporous Kerogen Nanostructures},
  journal = {Energy \& Fuels},
  volume = {36},
  number = {21},
  pages = {13037-13049},
  year = {2022},
  doi = {10.1021/acs.energyfuels.2c02876},
  url = {https://doi.org/10.1021/acs.energyfuels.2c02876},
}