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

9

Journal Publications

17

Conference Publications

1

PhD Research Supervised

1

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, Artificial Intelligence and Machine Learning applications .

Brief Research Profile

My research focuses on the molecular-level investigation of self-assembly processes in nanostructured materials through molecular dynamics simulations. I have explored systems such as CNT-graphene self- assembly, cholesterol sequestration within CNTs, conformational dynamics of n-alkanes in capped CNTs and cavitands (host-guest interactions), crystallization of stearic acid, and PLA self-assembly. Currently, my collaborative and independent projects delve into the applications of deep eutectic solvents, the development of novel solid oxide fuel cell materials, PLA-based systems, and integrating machine learning and artificial intelligence in material innovation. My work is geared towards developing materials with novel physicochemical properties for diverse applications, spanning biomedical, chemical industries, and environmental pollution control. Using MD simulations, I aim to uncover fundamental insights such as driving forces and thermodynamics, while also ensuring practical relevance. I am open to collaborative research that integrates experimental and computational methodologies, leveraging my expertise in MD simulations to enrich and expand investigative frameworks.

Professional Background
  • Institute Post-Doctoral Fellow at IIT Bombay [18 February 2019 - 14 June 2020].
    Process Engineer at Solvay Specialty Polymers [01 August 2014 - 02 July 2015].

  • Advanced Process Control
  • AI & ML in Chemical Engineering
  • Applied Statistics for Chemical Engineers
  • Bioprocess Engineering
  • Fuel Cells
  • Non-conventional energy sources

    2024
  • Sarmad Rizvi, Hrushikesh M Gade, "Investigating with molecular dynamics, self-assembly of enantiomeric forms of PLA/functionalized-PLA in different solvent conditions" , Chemical Physics (Elsevier) Volume :582 / / 2024 DOI: https://doi.org/10.1016/j.chemphys.2024.112282
  • Kapil Sharma, Hrushikesh M Gade, Neetu Kumari, "A Theoretical Study of Oxygen Anion Diffusion through the A-Site Deficient SrTiO3 Lattice Structure: A Machine Learning Approach" , ACS Applied Materials & Interfaces (American Chemical Society) Volume :16 / / 2024 DOI: https://doi.org/10.1021/acsami.3c19377
  • 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

    2024
  • Kapil Sharma, Hrushikesh M. Gade. Neetu Kumari, "Investigating Impact of a-Site Deficiency on Oxygen Anion Diffusion in SrTiO3-Based Electrode Material:combined Molecular Dynamics-Deep Learning Approach" , CHEM-E-SORPTION by :- at IIT Jodhpur / / 2024
  • Hrushikesh M. Gade, Hiya Goswami, Jyoti Seth, "Modifying the Crystal Habit of Stearic Acid in the Presence of a Non-Ionic Surfactant: Insights From Molecular Dynamics," , CHEM-E-SORPTION by :- at IIT Jodhpur / / 2024
  • Sarmad Rizvi, Hrushikesh M. Gade, "Understanding Ionic Liquid Effects on Cellulose Dissolution: Insights From Molecular Dynamics Simulations" , CHEM-E-SORPTION by :- at IIT Jodhpur / / 2024
  • 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" , Emergent Materials for Energy and Environment - 2023 by :- at IIT Roorkee / / 2023
  • Sarmad Rizvi, Hrushikesh M. Gade, "Structure-Energetics of Self-Assembled PLA : MD Simulation Study" , Molecular Simulations: Advances and Applications by :- at IIT Bombay / / 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
  • 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
  • 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" , CompFlu 2019 by :Conference Proceedings at IISER Bhopal / / 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
  • 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
  • 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
  • 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
  • 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
  • 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

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

  • National level Short Term Course on "Green Hydrogen and Fuel Cell Technology" at Malaviya National Institute of Technology,Jaipur, Jaipur, India from 19-02-2024 to 23-02-2024
  • 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 (Completed)
  • Mr. Shovan Samanta on Thermoelectric parameter evaluations of Half Huesler Alloys through Density Functional Theory Year - 2023-2024 (Completed)
  • 2022-2023
  • Mr. Prashant Rathore on Estimation of Oxygen Anion Diffusivity in STO-Based Perovskite Structured Materials Year - 2022-2023 (Completed)

  • Undergraduate Committee Member in MNIT Jaipur from - 01-01-2024 to Till Date
  • Departmental Laboratory Faculty in Charge for Mechanical Operations Laboratory in MNIT Jaipur from - 05-07-2023 to 01-08-2024
  • Departmental Faculty coordinator for Library, Chemical Engineering Department in MNIT Jaipur from - 01-07-2021 to 31-07-2024
  • Departmental Laboratory Faculty in Charge for Momentum Transfer Operations in MNIT Jaipur from - 01-07-2021 to 04-12-2023
  • Faculty advisor for Paharia Village (Tehsil Phagi) under Unnat Bharat Abhiyan in MNIT Jaipur from - 22-03-2021 to 11-10-2022

  • 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

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
2NationalIndian Knowledge System for Environmental Sustainability, Climate Action, and Eco-Human HealthPanjab UniversityChandigarhCo-session ChairSep-2024
3NationalResearch AdvisoryBikaner Technical UniversityBikanerMember of the Research Advisory CommitteeJan-2024