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.


  • February 2019: Ashwin has left the building. Now at the NASA Ames Research Center.
  • January 2019: Ashwin's paper on electrolyte systems is published in AIChE journal.
  • 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.


  1. Fogel, A. L.; Ravichandran, A.; Mani, S.; Upadhyay, B.; Khare, R.; Morgan, S. E.; “Water structure and mobility in acrylamide copolymer glycohydrogels with galactose and siloxane pendant groups”, J. Polym. Sci. B Polym. Phys., published online (2019). DOI: 10.1002/polb.24815.
  2. Saravi, S. H.; Ravichandran, A.; Khare, R.; Chen, C.-C.; “Bridging two-liquid theory with molecular simulations for electrolytes: An investigation of aqueous NaCl solution”, AIChE J., 65, 1315-1324 (2019).
  3. 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).