Dr. Sandip Khan
sandip khan  
Dr. Sandip Khan
Asst. Professor
Chemical and Biochemical Engineering
Ph.D (IIT Kanpur)
Ph: +91-6115-233-282
Personal Webpage : https://sites.google.com/view/sandip-khan/home
Research Areas/Areas of Interest :
  • Molecular Modelling and Simulation; Statistical Thermodynamics; Equilibrium, Dynamic and Interfacial Properties of Complex fluids such as Ionic Liquid, Deep Eutectic Solvent; Evaporation and Condensation; Surface phase transition; Phase behavior of Confined fluids; Wetting and Electrowetting of aqueous solutions.
Courses taught at IITP :
  • CB501: Molecular Modeling and Simulation
  • CB304: Chemical Process Modeling and Simulation
  • CB308: Process Control and Instrumentation
  • CB405: Process Control Lab
  • CB304: Chemical Process Simulation Lab
  • CB303: Mass Transfer-II
  • CB203: Fluid Mechanics
  • CB202: Heat Transfer
No. of Ph.D Students : 3
Professional Experience :
  • Assistant professor at the Department of Chemical Engineering, NIT-Rourkela from July, 2015 to Dec,2015.
  • Visiting faculty at the Department of Chemical Engineering, MNNIT-Allahabad, Allahabad from Jan, 2015 to May, 2015.
  • Project Scientist at the Department of Chemical Engineering, IIT Kanpur, Kanpur from Sept 2014 to Jan, 2015.
  • Post Doctoral Researcher at the Department of Chemical and Bio-Molecular Engineering, University of Notre Dame, Notre Dame, Indiana, USA, from October 2012 to July 2014.
Awards & Honours :
  • Early Career Research Award (2019)
  • Bharat Vikas Award (2019)
Member of Professional bodies :
  • American Institute of Chemical Engineering (AIChE) (2021)
  • Indian Institute of Chemical Engineering (IICHE) (Life member)
Sponsored Project :
  1. Wetting Behavior of Ionic Liquid on Different Surfaces: Insight from Molecular Dynamics Simulation” Funded by SERB, India in 2019. (33 Lakhs) (Completed)
  2. Multiscale Modeling of Deep Eutectic Solvent Promoted Enhanced Oil Recovery (Funded by NSM, DST, 34.50 Lakhs) in collaboration with ICT, Jalna, 2021  (Completed)
  3. Coalescence dynamics of aqueous droplet at nanoscale: Insight from molecular simulation (Funded by SERB, Rs. 43.59 Lakhs), 2024 (Ongoing)
Books : Book Chapters:
  1. Khan S and Singh JK, Molecular simulation of wetting transitions on novel materials in molecular modeling for the design of novel chemicals and materials, Edited by B. Rai, CRC Press (2012) Print ISBN: 978-1-4398-4078-8, eBook ISBN: 978-1-4398-4079-5
  2. Tarak K. Patra, Sandip Khan, Rajat Srivastava and Jayant K. Singh, Understanding Wetting Transition using Molecular Simulation in Nanoscale and Microscale Phenomena: Fundamentals and Application, Springer (2015).
Publications :
  1. Wetting and Interfacial Behavior of Aqueous Deep Eutectic Solvents on Graphite, Silica and Calcite surfaces: Molecular Dynamic Study, Chemical Engineering Science (2024) (accepted)
  2. Enhanced adsorption of perfluorooctanesulfonic acid (PFOS) in fluorine doped mesoporous carbon: Experiment and simulation, Carbon (2024)
  3. Sanchari Bhattacharya, Sandip Khan, Quantification of the Impact of Water on the Wetting Behavior of Hydrophilic Ionic liquid: A Molecular Dynamics Study, Molecular Simulation, (2023)
  4. SS Mandal, SK Singh, S Khan, Role of site–site interaction on the phase equilibria of multiple-site associating fluids in a functionalized slit pore, Journal of Physics: Condensed Matter, (2023)
  5. D Chakraborty, S Bhattacharjee, S Khan, Cylindrical droplet of aqueous ionic liquids on smooth and pillared graphite surface: A molecular dynamics study, Chemical Engineering Science, (2023)
  6. DS Raut, VA Joshi, S Khan, D Kundu, A-Priori screening of deep eutectic solvent for enhanced oil recovery application using COSMO-RS framework, Journal of Molecular Liquid (2023)
  7. Sashanka Sekhar Mandal, Sandip Khan, Adsorption behaviour of associating fluid in a functionalized cylindrical pore: a Monte Carlo study, Molecular Physics, (2023)
  8. Chandra Shekhar, Sandip Khan, Chiranjit Sarkar, Ferrofluids with monomer, dimer, and trimer nanoparticles: Effects of the dipole-dipole moment and magnetic field on the cluster formation, Journal of magnetism and magnetic material, (2022)
  9. Sanchari Bhattacharya, Sandip Khan, Molecular Insights into the Electrowetting Behavior of Aqueous Ionic Liquid, PCCP, (2022)
  10. Dipendu Saha, Sandip Khan, Scott E Van Bramer, Can porous carbons be a remedy for PFAS pollution in water? A perspective, Journal of Environmental Chemical Engineering, (2021)
  11. Sashanka Sekhar Mandal, Sudhir Kumar Singh, Sanchari Bhattacharjee, Sandip Khan, Phase behaviour of confined associating fluid in a functionalized slit pore: a Monte Carlo study, Fluid Phase Equilibria, 531 (2021).
  12. Sanchari Bhattacharya, Devarghya Chakraborty, Sandip Khan, Wetting Behavior of Aqueous 1-Alkyl-3-Methylimidazolium Tetrafluoroborate {[Cn MIM][BF4 ] (n = 2, 4, 6)} on Graphite Surface, Chemical Engineering Science (2021)
  13. Sanchari Bhattacharya, S Khan, The wetting Behavior of Aqueous Imidazolium Based Ionic Liquids: A Molecular Dynamics Study, PCCP (2020)
  14. Sanchari Bhattacharya, S Khan, Effect of Alkyl chain length on the Wetting behavior of Ionic Liquid: A Molecular Dynamic Study, Fluid Phase Equilibria (2019)
  15. Shah, Jindal; Marin-Rimoldi, Eliseo; Mullen, Ryan; Keene, Brian; Khan, Sandip; Paluch, Andrew; Rai, Neeraj; Romanielo, Lucienne; Rosch, Thomas; Maginn, Edward, Cassandra: An Open Source Monte Carlo Package for Molecular Simulation, Journal of computational chemistry (2017).
  16. Khan S and Singh JK, Wetting transition of nanodroplets water on textured surfaces: A Molecular Dynamic Study, Molecular Simulation, 40, 6, 458 (2014)
  17. Bhandary D, Khan S and Singh JK, Strucure and Dynamics of n-Alkanol Monolayers on the Mica Surface, Journal of Physical Chemistry C 118, 13, 6809 (2014)
  18. Metya A K, Khan S, Singh JK, Wetting transition of water-alcohal droplet on textured surfaces, Journal of Physical Chemistry C 118, 8, 4113 (2014)
  19. De S, Boda A, Ali SM,Tulishetti S, Khan S and Singh JK, Microhydration to bulk hydration of Sr2+ metal ion: DFT and molecular dynamics study, Journal of Molecular Liquids, 172, 110, (2012)
  20. Khan S, Bhandary D, Singh JK, Phase transition of multiple sites associating fluids, Molecular Physics, 110, 1241 (2012)
  21. Khan S and Singh JK, Surface phase transition of associating fluids on functionalized surface, Phys. Chem.C 115, 17861 (2011)
  22. Singh SK, Khan S, Jana S and Singh JK, vapour-liquid phase equilibria of square-well fluids in patterned slit pores, Sim. 37, 350 (2011)
  23. Dutta RC, Khan S and Singh JK, Wetting transition of water on graphite and boron-nitride surfaces: A molecular dynamics study, Fluid Phase Equil. 302,310 (2011)
  24. Khan S and Singh JK, Prewetting transitions of one site associating fluids Chem. Phys. 132, 144501(2010)
Presentations :
  1. Invited talk on Wetting and interfacial behaviour of aqueous ionic liquids, AMMM, DAE-BRNS, India, (2023)
  2. Devargya Chakraborty, Sanchari Bhattacharjee and Sandip Khan, Wetting and Evaporation of an aqueous ionic liquid nanodroplet over a solid substrate, PPEPPD, Spain, (2023)
  3. Dipendu Saha, Zachary Romisher, Scott Van Bramer, Sandip Khan, Swasti Medha, Joanna Weyrich, Adsorption of PFAS in Heteroatom-doped Mesoporous Carbons: Experiment and Simulation, AIChE (2022)
  4. Sanchari Bhattacharjee, Sandip Khan, Molecular insights in to the electrowetting behavior of aqueous Ionic Liquid, AIChE Annual Meeting, November, (2021)
  5. Sanchari Bhattacharya and Sandip Khan, Effect of Alkyl chain length on the Wetting behavior of Aqeous Ionic Liquid, sysposium on complex fluid and interfaces, IIT Kanpur, 21st Feb to 23rd Feb (2020)
  6. Sanchari Bhattacharya and Sandip Khan, The Wetting Behavior of Imidazolium Based Ionic Liquids using Molecular Dynamics Simulation, symposium on complex fluid and interfaces, IIT Kanpur, 21st Feb to 23rd Feb (2020)
  7. Sanchari Bhattacharya and Sandip Khan, Molecular Dynamic Study on Wettability of Ionic liquid on Smooth and Rough Surface, International Conference on Molecular Simulation, South Korea, 3rd Nov to 6th Nov (2019)
  8. Study of Wetting Behavior of Imidazolium Based Ionic Liquids on graphite surface Using Molecular Dynamics Simulations, Sanchari Bhattacharjee, Sandip khan, 27th Conference on Molten Salts and Ionic Liquids – EuCheMSIL, Lisbon, Portugal 7th to 12th Oct (2018)
  9. Invited talk on some challenges in molecular modeling and simulation, Sandip Khan, National Super Computer Mission: Building capacity and capability, 28th -29th April, 2016, C-DAC, Pune (2016)
  10. Invited talk on Wetting Transition of Water Droplet On Textured Surfaces, Sandip Khan, Chemference, IIT Gandhinagar (2016)
  11. Nanoconfined Ionic Liquid using Molecular Dynamics, Sanchari Bhattacharjee, Sandip khan, Chemference, 3rd-4th Dec, 2016, IIT Gandhinagar
  12. Thermo physical properties of urania-ceria solid solutions: A Monte Carlo Study Sandip Khan, Sanchari Bhattacharjee, Neeraj Rai, Edward J. Maginn, 15th Asian conference on solid state ionics, November 27-30, 2016, IIT Patna.
  13. Khan S, Singh JK, Estimation of free energy of water droplet during transition from Cassie State to Wenzel state : A molecular dynamic study, AIChE Annual Meeting, Minneapolis, Minneasota, USA, Oct 16-21, 2011
  14. Mitra S, Ali SK. M, Khan S, Singh JK, Solvation of Sr2+ metal ion in different solvents: DFT and MD study, DAE Solid State Physics Symposium 2010, Manipal University, Karnatak, Dec 26 -30, 2010
  15. Mitra S, Ali SK. M, Khan S, Singh JK, Solvation of Sr2+ metal ion in different solvents: DFT and MD study, Theoretical Chemistry Symposium 2010, IIT Kanpur, Dec 8-12, 2010
  16. Khan S, Singh JK, Phase transitions of associating molecules near active surfaces, Reach Symposium, IIT Kanpur, Oct 10-12, 2010
  17. Khan S, Singh JK, Self assembled monolayer of n-alkanols on mica surface, Chemference 2010, IIT Kanpur, July 13-14, 2010
  18. Khan S, Singh JK, Self assembled monolayer of n-alkanols on mica surface: A molecular dynamic study, Eight Liblice 2010, Brno, Czech Republic, June 13-18, 2010
  19. Dutta RC, Khan S, Singh JK, Wetting transition of water-alcohol mixture on a texture surface, PPEPPD 2010, Suzhou, China, May 16-21, 2010
  20. Khan S, Singh JK, Phase behavior of associating fluids in contact with a solid surface, AIChE Annual Meeting, Gaylord Opryland Resort & Convention Center, Nashville, Tennessee, USA, Nov 8-13, 2009
  21. Khan S, Singh JK, Wetting transition and boundary tension of dimer forming associating fluids, APT-2009, Hotel Ashok, New Delhi, Sept 14-16, 2009