Shivam P.

Experience

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  Indian Institute of Technology, Madras

  May 2016 - Jul 2016

  Experiments and Modeling Intern

  - Performed gas absorption experiments in microchannels and mill channels to monitor the dependence of mass transfer rate on the concentration and flow rates of the fluids- Developed a theoretical model to predict the diffusion coefficient of gas into the liquid

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  Indian Institute of Technology, Roorkee

  Aug 2016 - Aug 2018

  Research Assistant

  - Modeled pKa of an oligomer of Acrylic acid in terms of conformation, tacticity and the number of carboxylic acid groups and the charges on conjugated acid-base pair using Ab initio calculations- Studied the segregation of binary mixture of particles of different shapes and sizes inside a rotating cylinder using Discrete Element Method simulations

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  Johannes Gutenberg-Universität Mainz

  May 2017 - Jul 2017

  Computational Chemistry Intern

  - Combined the electronic structure-based Molecular dynamics with free energy perturbation approach to study the behavior of Pyruvic acid on the quartz/water interface- Showed that the acid at the interface has pKa value lower than bulk because of the stabilization effect caused by the quartz interface on the conjugate base

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  Rutgers University

  Sept 2018 - Jul 2024

  Ph.D. Graduate Student

  - Developed a new method for pore structure characterization for Metal-Organic Frameworks using Monte Carlo simulation- Automated a method to ‘clean up' the material structure by intelligently picking and removing partial occupied atoms- Formulated an approach to characterize kerogen samples using Monte Carlo, Density Functional Theory, and macroscopic theories- Designed and performed gas adsorption experiments on AutoSorb-1

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  ExxonMobil

  Sept 2022 - May 2023

  Multiscale Modeling Intern

  • Generated a disordered structure of organic component of shale using molecular dynamics in LAMMPS on high performance computers. The atom typing was done using CHARMM forcefield, while charges were calculated using the HF/6-31G* method. • Proposed an advanced characterization technique that combines Monte Carlo and density functional theory to compute pore volume, surface area, and pore size distribution.• Currently investigating the adsorption-induced deformation of shale for separation of mixture of hydrocarbons and CO2 by employing hybrid molecular dynamics-Monte Carlo simulations in LAMMPS and RASPA. Show less

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  Lam Research

  Jun 2024 - now

  Software Engineer