मालवीय राष्ट्रीय प्रौद्योगिकी संस्थान जयपुर (राष्ट्रीय महत्व का संस्थान)
Malaviya National Institute of Technology Jaipur (An Institute of National Importance)
Department of Chemical Engineering

7

Journal Publications

12

Conference Publications

1

PhD Research Supervised

4

Awards & Honours

Qualifications
  • Ph.D.(Chemical Engineering) from VNIT, Nagpur(2019)
    M.E.(Chemical Engineering) from ICT (Formerly UDCT),Mumbai(2014)
    B.E.(Chemical Engineering) from BITS-Pilani (Pilani Campus)(2012)
Research Interests

Molecular dynamics simulations, Self-assembly of nanostructured materials, Molecular modeling , Advanced Composites, Composite and Nanocomposite materials.

Brief Research Profile

My research interest is driven by the investigation of molecular-level details for self-assembly of nanostructured materials using molecular dynamics simulations. I have worked on the few systems during doctoral and post-doctoral work, which include self-assembly of CNT-graphene system, sequestration of cholesterol inside CNT, conformational rearrangements of n-alkanes inside capped CNTs and cavitand (host- guest interactions) and crystallization of stearic acid. Ongoing collaborative research work includes exploring crystallization of SA in the presence of non-ionic surfactants, highlighting the counterion condensation on an aggregation of linear Polyethylenimine chains, application of hybrid nanostructures in carbon-sequestration and probing self-assembly of cyclic peptides for drug entrapment. I plan to align my research work towards developing materials with novel physicochemical properties for their applications in the fields ranging from the biomedical and chemical industries to environmental pollution control through the use of MD simulation technique. Outcomes of simulations would be driven towards both acquiring fundamentals such as driving forces, thermodynamics, etc. and their actual physical applications. I am open to collaborative research work; both experimental and computational, where-in my experience in the field of MD simulations, can find its applicability to enhance, improve and extend the application and depth of proposed investigations.

Professional Background
  • Institute Post-Doctoral Fellow at IIT Bombay [18 February 2019 - 14 June 2020].

  • Advanced Process Control
  • Applied Statistics for Chemical Engineers
  • Bioprocess Engineering
  • Fuel Cells

    2023
  • Surbhi Singh, Atul Kumar Sharma, Hrushikesh M Gade, Vidhi Agarwal, Rajendar Nasani, Nisha Verma, Bhagwati Sharma, "Stimuli-responsive and self-healing supramolecular Zn (II)-guanosine metal-organic gel for Schottky barrier diode application" , Soft Matter (Royal Society of Chemistry) Volume :NA / / 2023 DOI: https://doi.org/10.1039/D3SM01405C
  • 2022
  • P Medesety, K Chaitanya, HM Gade, V Jaiswal, PP Wanjari, "Carbon nanotube assisted highly selective separation of organic liquid mixtures" , Chemical Physics (Elsevier) Volume :562 / / 2022 DOI: https://doi.org/10.1016/j.chemphys.2022.111647
  • 2021
  • Padmesh Medesety, Hrushikesh M. Gade, Nitin Kumar Singh, Piyush P. Wanjari, "Highly selective carbon capture by novel graphene-carbon nanotube hybrids" , Molecular Simulation (Taylor & Francis) Volume :47.16 / 1326-1334 / 2021
  • 2019
  • Hrushikesh M Gade, Srihas VV Velpuri, Piyush P Wanjari, "Conformational rearrangements in n-alkanes encapsulated within capsular self-assembly of capped carbon nanotubes" , Chemical Physics (Elsevier) Volume :517 / 198-207 / 2019
  • Hrushikesh M Gade, Piyush P Wanjari, "Molecular Dynamics Simulations of Water‐Mediated Cholesterol Capture within an Open‐Ended Single‐Walled Carbon Nanotube" , ChemPhysChem (Chemistry Europe) Volume :20 / 142-147 / 2019
  • Srihas VV Velpuri, Hrushikesh M Gade, Piyush P Wanjari, "Encapsulation driven conformational changes in n-alkanes inside a hydrogen-bonded supramolecular cavitand assembly" , Chemical Physics (Elsevier) Volume :521 / 100-107 / 2019
  • 2018
  • Hrushikesh M Gade, Piyush P Wanjari, Srihas VV Velpuri, "Water-mediated curvature change in graphene by single-walled carbon nanotubes" , Physical Chemistry Chemical Physics (Royal Society of Chemistry) Volume :20 / 22359-2236 / 2018

    2023
  • Prashant Rathore, Neetu Kumari, Hrushikesh M. Gade, "Oxygen Anion Diffusion in SrTiO3 Based Electrode Material for Reversible SOCs - Molecular Dynamics Study" , IECS-2023 by :NA at IIT Madras / / 2023
  • Sarmad Rizvi, Hrushikesh M. Gade, "Exploring With Molecular Dynamics the Self-Assembly of PLA-Functionalized-PLA in Various Solvent Conditions" , EMEE-2023 by :NA at IIT-Roorkee / / 2023
  • Sarmad Rizvi, Hrushikesh M. Gade, "Structure-Energetics of Self-Assembled PLA-MD Simulation Study " , Symposium on Molecular Simulations - Advances & Application by :NA at IIT-Bombay / / 2023
  • 2022
  • Sarmad Rizvi, Hrushikesh M. Gade, "Impact of Solvent Conditions on Self-Assembly of Biopolymers - a MD Simulation Study" , CompFlu-2022 by :NA at IIT Kharagpur / / 2022
  • 2020
  • Hrushikesh M. Gade, Piyush P. Wanjari, Srihas VV Velpuri, "Water-Mediated Curvature Change in Graphene by Single-Walled Carbon Nanotube: A Molecular Dynamics Study" , Molecular Simulation of Complex Fluids and Interfaces 2020 by :Conference Proceedings at IIT Kanpur / / 2020
  • 2019
  • Raju K. Singh, Hrushikesh M. Gade, Kamendra P. Sharma, Jyoti R. Seth, "Counter-Ion Condensation on Linear Polyethyleneimine : Molecular Dynamics Study " , Department of Atomic Energy - Computational Chemistry Symposium by :Conference Proceedings at Bhabha Atomic Research Center / / 2019
  • Hrushikesh M. Gade, Hiya Goswami, Jyoti R. Seth, "Role of Additive in Altering Stearic Acid Crystal Habit : A Molecular Dynamics Investigation " , Department of Atomic Energy - Computational Chemistry Symposium by :Conference Proceedings at Bhabha Atomic Research Center / / 2019
  • Hrushikesh M. Gade, Hiya Goswami, Jyoti R. Seth, "Role of Additives in Altering Stearic Acid Crystal Habit : A Molecular Dynamics Investigation" , CompFlu 2019 by :Conference Proceedings at IISER, Bhopal / / 2019
  • Raju K. Singh, Hrushikesh M. Gade, Kamendra P. Sharma, Jyoti R. Seth, "Counter-Ion Condensation on Linear Polyethyleneimine : Molecular Dynamics Study" , CompFlu 2019 by :Conference Proceedings at IISER Bhopal / / 2019
  • 2018
  • Hrushikesh M. Gade, Piyush P. Wanjari, "Molecular Dynamics Investigation of Solvent-Mediated Cholesterol Sequestration Within a Carbon Nanotube" , Chemference by :Conference Proceedings at IIT-Bombay / / 2018
  • 2017
  • Srihas VV Velpuri, Hrushikesh M Gade, Piyush P Wanjari, "Molecular Dynamics Simulations of Supramolecular Self-Assembled Cavitands Instigating Conformational Changes in N-Alkanes Following Encapsulation" , Computational Science Symposium by :Conference Proceedings at IISc, Bangalore / / 2017
  • Hrushikesh M. Gade, Piyush P. Wanjari, Srihas VV Velpuri, "Molecular Dynamics Investigation of Nanotube Induced Curvature Changes in Graphene Sheet" , Computational Science Symposium by :Conference Proceedings at IISc, Bangalore / / 2017

Level Type Organization Department Involved Month-Year
NationalTeaching, Research and Student ExchangeTata Consultancy ServicesResearch & Innovation Academic COINDec-2023

  • International level Short Term Course on "Basic Principles of Density Functional Theory and Molecular Dynamics Simulations." at Malaviya National Institute of Technology, Jaipur, India from 23-11-2020 to 27-11-2020

  • National level Symposia on Data Analytics & Fundamentals of ML for Process Modelling at IIT Jodhpur, Jodhpur, India from 06-10-2022 to 08-10-2022

  • Life Member of Indian Desalination association
  • Life Member of BITS Alumni Association
  • Founding Member of WE BHARAT TECH FOUNDATION

    Ongoing
  • Sarmad Rizvi (2021RCH9019) on Molecular dynamics investigations of self-assembly of nanostructures for novel materials development. Year - 2021

    2023-2024
  • Mr. Kapil Sharma on Developing an AI-assisted machine learning-based model for understanding and predicting the behavior at the nanoscale Year - 2023-2024 (Ongoing)
  • Mr. Shovan Samanta on Thermoelectric parameter evaluations of Half Huesler Alloys through Density Functional Theory Year - 2023-2024 (Ongoing)
  • 2022-2023
  • Mr. Prashant Rathore on Estimation of Oxygen Anion Diffusivity in STO-Based Perovskite Structured Materials Year - 2022-2023 (Completed)

  • Departmental Faculty coordinator for Library, Chemical Engineering Department in MNIT Jaipur from - 01-07-2021 to Till Date
  • Departmental Laboratory Faculty in Charge for Momentum Transfer Operations in MNIT Jaipur from - 01-07-2021 to Till Date
  • Faculty advisor for Paharia Village (Tehsil Phagi) under Unnat Bharat Abhiyan in MNIT Jaipur from - 22-03-2021 to Till Date

  • Session Chair for International conference on "Water Desalination, Treatment & Management, InDACON-2021" given by Indian Desalination Association and MNIT Jaipur Year - 2021
  • Session Chair for International Conference on Advances in Chemical, Biological and Environmental Engineering (ICACBEE) given by MNIT Jaipur Year - 2021
  • International Travel Grant for presenting work at ACS National Meeting Philadelphia, USA for "Stearic acid crystal habit alteration in presence of a non-ionic surfactants: MD Study" given by IIT-Bombay Year - 2020
  • Scholarship for National Talent Search Examination given by NCERT, India Year - 2006

SNo. Type Title Event Place Schedule
1Talk"Computational Perspectives of Chemistry"National Chemistry Week CelebrationAmerican Chemical Society, Delhi Technological UniversityOct-2021
2Talk“Hands on session: GROMACS – installation /setting up simulations and interesting case studies”Short Term Course on basic principles of DFT/MD SimulationsMNIT JaipurNov-2020

S.No. Category Name of Activity Organization Place Position Schedule
1NationalEnviornmental Sustainability: Solutions through Technology and Indigenous Knowledge Systems RTU KotaKotaCo-session ChairOct-2023