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Mohan Mood

Associate R&D Staff

Contact

865.576.2576 | MOODM@ORNL.GOV

Bio

Dr. Mohan Mood is an Associate R&D Staff Scientist in the Biosciences Division at Oak Ridge National Laboratory (ORNL), where he works within the Center for Molecular Biophysics. His research focuses on the integration of computational chemistry, artificial intelligence, and high-performance computing to accelerate the discovery and design of sustainable materials, solvents, and chemical processes.

   Prior to joining ORNL, Dr. Mood was a Postdoctoral Research Associate at Sandia National Laboratories, California, in the Department of Bioresource and Environmental Security, where he contributed to research programs aimed at advancing sustainable biomass conversion technologies and next-generation solvent systems. He received his Ph.D. in Chemical Engineering from the Indian Institute of Technology Guwahati (IIT Guwahati) in 2018, where his doctoral research focused on computational modeling of complex chemical systems and the development of predictive frameworks for molecular properties.

    Dr. Mood’s research centers on the design and discovery of green and designer solvents, including ionic liquids, deep eutectic solvents, and bio-derived solvents, for applications in lignocellulosic biomass processing, plastic upcycling, carbon capture, and sustainable chemical manufacturing. His work leverages molecular simulations and first-principles computational methods, including molecular dynamics (MD), quantum chemical calculations, and COSMO-RS thermodynamic modeling, to understand and predict molecular interactions and solvent performance at the atomic scale. Dr. Mood develops data-driven predictive models for molecular and thermodynamic properties, enabling rapid screening of chemical systems relevant to biomass deconstruction, plastic depolymerization, CO₂ capture, and solvent design. His current research also explores the use of large language models (LLMs) and natural language processing (NLP) for chemical data extraction, knowledge discovery, and AI-assisted materials design. Dr. Mood’s interdisciplinary work bridges computational chemistry, machine learning, and sustainable energy research, contributing to the development of technologies supporting a circular bioeconomy and sustainable manufacturing.

Link to my personal Webpage: https://mohanmood.github.io/

Professional Experience

  • March 2026 - Present: Associate R&D Staff, Biosciences Division and Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, TN 37830, United States.

  • Aug 2022 - Feb 2026: Postdoctoral Research Associate, Biosciences Division and Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, TN 37830, United States.

  •  Dec 2018 – Aug 2022: Postdoctoral Research Associate, Department of Bioresource and Environmental Security, Sandia National Laboratories, Livermore, California 94551, United States.

Awards

  • Received a “Postdoctoral Excellence Award-2023” in the Biosciences Division, Oak Ridge National Laboratory. 

  • Received an “Award” in the Department of Biomass Science and Conversion Technology, Sandia National Laboratory, for working with Roland Kalb (proionic) on Ionic Liquids.

Education

  • 2014-2018:  Ph.D., Department of Chemical Engineering, Indian Institute of Technology Guwahati, Assam, India.

  • 2012-2014: M. Tech, Department of Chemical Engineering, Indian Institute of Technology Guwahati, Assam, India.

  • 2008-2012: B. Tech, Department of Chemical Engineering, University College of Technology, Osmania University, Hyderabad, India.

Professional Service

  • Guest Editor for a Special Issue on "Alternative Solvents, Biomass, and Catalysis as Pivotal Tools in Green Chemistry" for the Journal of Processes, MDPI Publisher, Switzerland (2020-2022). (https://www.mdpi.com/journal/processes/special_issues/green_solvent).

  • Reviewer for international Peer-reviewed journals: Scientific Reports, ACS Sustainable & Engineering Chemistry, Chemical Engineering Journal, Journal of Chemical Information and Modeling, Journal of Molecular Liquids, Catalysis Today, Carbohydrate Research, Physical Chemistry Chemical Physics, Journal of Chemical Engineering Data, Industrial & Engineering Chemistry Research, ChemPhysChem, Journal of Computational Chemistry, Sustainable Food Technology, APL machine learning, ACS Engineering Au, ACS Omega, Energies, Journal of Environmental Chemical Engineering, Molecules, International Journal of Molecular Sciences, Materials, Royal Society of Open Science, Biomass Conversion and Biorefinery, Royal Society Open Science, Arabian Journal for Science and Engineering, Macromolecular Materials and Engineering, Science and Technology for Energy Transition, and iForest - Biogeosciences and Forestry. 

Trademarks and Patents

Patents:

Achinivu EC, Mohan M, Choudhary H, Das L, Huang K, Magurudeniya HD, Pidatala VR, Simmons BA, Gladden JM, “Use of polyamines in the pretreatment of biomass” US Patent 2022 (# US20220194877A1)

Selected Publications:

  1. Mohan M, Balaji C, Goud VV, Banerjee T. Thermodynamic Insights in the Separation of Cellulose/Hemicellulose Components from Lignocellulosic Biomass Using Ionic Liquids. J Solution Chem (2015), 44: 538-57

  2. Mohan M, Goud VV, Banerjee T. Solubility of glucose, xylose, fructose and galactose in ionic liquids: Experimental and theoretical studies using a continuum solvation model. Fluid Phase Equilib (2015), 395: 33-43

  3. Mohan M, Banerjee T, Goud VV. Hydrolysis of bamboo biomass by subcritical water treatment. Bioresour Technol (2015), 191: 244-252

  4. Mohan M, Timung R, Deshavath NN, Banerjee T, Goud VV, Dasu VV. Optimization and hydrolysis of cellulose under subcritical water treatment for the production of total reducing sugars. RSC Adv (2015), 5: 103265-103275

  5. Mohan M, Banerjee T, Goud VV. Solid Liquid Equilibrium of Cellobiose, Sucrose and Maltose Monohydrate in Ionic Liquids: Experimental and Quantum Chemical Insights. J Chem Eng Data (2016); 61(9): 2923–2932

  6. Mohan M, Banerjee T, Goud VV. Effect of Protic and Aprotic Solvents on the Mechanism of Cellulose Dissolution in Ionic Liquids: A Combined Molecular Dynamics and Experimental Insight. ChemistrySelect (2016); 1(15): 4823–4832

  7. Mohan M, Naik PK, Banerjee T, Goud VV, Paul S. Solubility of Glucose in Tetrabutylammonium Bromide based Deep Eutectic Solvents: Experimental and Molecular Dynamic Simulations. Fluid Phase Equilib (2017); 448: 168-177

  8. Mohan M, Viswanath P, Banerjee T, Goud VV. Multiscale Modeling Strategies and Experimental Insights for the Solvation of Cellulose and Hemicellulose in Ionic Liquids. Mol Phys (2018); 116: 2108-2128

  9. Mohan M, Banerjee T, Goud VV. COSMO-RS Based Screening of Antisolvents for the Separation of Sugars from Ionic Liquids: Experimental and Molecular Dynamic Simulations. ACS Omega (2018); 3: 7358−7370

  10. Mohan M, Deshavath NN, Banerjee T, Goud VV, Dasu VV. Ionic liquid and sulphuric acid based pretreatment of bamboo: biomass delignification and enzymatic hydrolysis for the production of reducing sugars. Ind Eng Chem Res, (2018), 57, 31, 10105-10117

  11. Mohan M, Banerjee T, Goud VV. Phase Transition Properties, Chemical Purity and Solubility of Coniferyl Alcohol and D-Mannose: Experimental and COSMO-RS Predictions. Can J Chem Eng (2019), 97, 5, 1100-1106

  12. Mohan M, Choudhary H, George A, Simmons BA, Sale K, Gladden JM. Towards Understanding of Delignification of Grassy and Woody Biomass in Cholinium-based Ionic Liquids. Green Chemistry (2021), 23, 6020-6035.

  13. Mohan M, Huang K, Pidatala VR, Simmons BA, Singh S, Sale K, Gladden JM. Prediction of Solubility Parameters of Lignin and Ionic Liquids Using Multi-resolution Simulation Approaches. Green Chemistry (2022), 24, 1165-1176.

  14. Mohan M, Keasling J, Simmons BA, Singh S. In-silico COSMO-RS Predictive Screening of Ionic Liquids for the Dissolution of Plastic. Green Chemistry (2022), 24, 4140-4152.

  15. Mohan M*, Kumar N, Goud VV, Simmons BA, Sale KL, Gladden JM, Singh S, Banerjee T. Effect of Cosolvent on the Solubility of Glucose in Ionic Liquids: Experimental and Molecular Dynamic Simulations. Fluid Phase Equilibria (2022), 562, 113559 (*corresponding author)

  16. Mohan M*, Sale K, Kalb R, Simmons BA, Gladden JM, Singh S. Multiscale Molecular Simulations Strategies for Understanding the Delignification Mechanism of Biomass in Cyrene. ACS Sustainable Chem. Eng. (2022), 10, 33, 11016–11029 (*corresponding author)

  17. Mohan M, Simmons BA, Sale K, Singh S. Multiscale Molecular Simulations for the Solvation of Lignin in Ionic Liquids. Scientific Reports 13, 271 (2023). DOI: 10.1038/s41598-022-25372-2

  18. Naik PK¥, Mohan M¥, Banerjee T, Paul S, Goud VV. Molecular Dynamic Simulations for the Extraction of Quinoline from Heptane in the Presence of Low Cost Phosphonium Based Deep Eutectic Solvent. J Phys Chem B  (2018); 122(14): 4006-4015. ¥ equal authorship

  19. Verma, R¥, Mohan M¥, Banerjee T, Goud VV. Operational Strategies and Comprehensive Evaluation of Menthol Based Deep Eutectic Solvent for the Extraction of Lower Alcohols from Aqueous Media. ACS Sustainable Chem. Eng. (2018), 6, 12, 16920-16932. ¥ equal authorship

  20. Achinivu EC*, Mohan M*, Choudhary H, Das L, Huang K, Magurudeniya HD, Pidatala VR, George A, Simmons BA, Gladden JM. A predictive tool-set for the identification of effective lignocellulosic pretreatment solvents: A case study of solvents tailored for lignin extraction. Green Chemistry (2021), 23, 7269-7289. * equal authorship

  21. Timung R, Mohan M, Chilukoti B, Sasmal S, Banerjee T, Goud VV. Optimization of dilute acid and hot water pretreatment of different lignocellulosic biomass: A comparative study. Biomass Bioenergy (2015); 81: 9-18

  22. Deshavath NN, Mohan M, Veeranki VD, Goud VV, Pinnamaneni SR, Banerjee T. Dilute acid pretreatment of sorghum biomass to maximize the hemicellulose hydrolysis with minimized levels of fermentative inhibitors for bioethanol production. 3 Biotech (2017); 7: 139

  23. Huang K, Mohan M, George A, Simmons BA, Yong X, Gladden JM. Integration of acetic acid catalysis with one-pot protic ionic liquid configuration to achieve high-efficient biorefinery of poplar biomass. Green Chemistry (2021), 23, 6036-6049

  24. Yao A, Choudhary H, Mohan M, Rodriguez A, Magurudeniya HD, Pelton JG, George A, Simmons BA, Gladden JM. Can Multiple Ions in an Ionic Liquid Improve the Biomass Pretreatment Efficacy? ACS Sustainable Chem. Eng. (2021); 9, 12, 4371–4376

  25. Achinivu EC, Frank S, Baral NR, Das L, Mohan M, Otoupal P, Shabir E, Utan S, Scown C, Simmons BA, Gladden JM. Alkanolamines as Dual Functional Solvents for Biomass Deconstruction and Bioenergy Production. Green Chemistry (2021); 23, 8611-8631.

  26. Choudhary H, Pidatala VR, Mohan M, Simmons BA, Gladden JM, Singh S. Renewable Schiff-Base Ionic Liquids for Lignocellulosic Biomass Pretreatment. Molecules (2022), 27(19), 6278.

Publications

View All

Other Publications

  • My article “Accurate Machine Learning for the Prediction of the Viscosities of Deep Eutectic Solvents.” was featured as “Journal Front Cover Page” in the Journal of Chemical Theory and Computation.

  • My published article “Accurate Prediction of Carbon Dioxide Capture by Deep Eutectic Solvents using Quantum Chemistry and a Neural Network” was selected as “2023 HOT Green Chemistry article”. 

  • My article “Accurate Prediction of Carbon Dioxide Capture by Deep Eutectic Solvents using Quantum Chemistry and a Neural Network” was featured as “Journal Front Cover Page” in Green Chemistry Journal.

  • My published article “Prediction of Solubility Parameters of Lignin and Ionic Liquids Using Multi-resolution Simulation Approaches” was selected as “2022 HOT Green Chemistry article”.

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