Molecular Thermodynamics and Hydrodynamics Research


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The primary focus of our research is on studying the relationship between the molecular level structure as well as dynamics of materials and their thermodynamic and transport properties.  The specific research areas of interest to us are thermo-mechanical properties of cross-linked polymers and their nanocomposites, rheology of complex fluids, and efficient production of cellulosic biofuels.  We use advanced molecular simulation techniques to predict the properties of materials based on the knowledge of their chemistry.  Simulation predictions are compared with laboratory experimental data obtained by our collaborators.


  • November 2018: Dinesh is selected for the Mark Demark scholarship sponsored by the Society of Plastics Engineers (SPE). Congratulations Dinesh!!
  • November 2018: Dr. Khare gives an invited talk at the Oil & Gas Chemistry and Polymers Meeting in Houston, TX.
  • October 2018: Dinesh and Rafikul give talks at the AIChE Annual Meeting in Pittsburgh, PA.
  • October 2018: Dinesh, Rafikul, and Pouria give talks at the Society of Rheology Meeting in Houston, TX.


  1. Ravichandran, A.; Chen, C.-C.; Khare, R.; “Prediction of χ parameter of polymer blends by combining molecular simulations and integral equation theory”, J. Phys. Chem. B, 122, 9022-9031 (2018).
  2. Hossain, N.; Ravichandran, A.; Khare, R.; Chen, C.-C.; “Revisiting electrolyte thermodynamic models: Insight from molecular simulations”, AIChE J., 64, 3728-3734 (2018).
  3. Ravichandran, A.; Khare, R.; Chen, C.-C.; “Predicting NRTL binary interaction parameters from molecular simulations”, AIChE J., 64, 2758-2769 (2018).