Molecular Thermodynamics and Hydrodynamics Research


Book Chapeters

  1. Muthukumar, L.; Khare R.; “Molecular dynamics simulation of free energy of desorption of cellohexaose from a cellulose crystal surface”in Applications of Molecular Modeling to Challenges in Clean Energy, ACS Symposium Series (ACS Books), Eds.: G. Fitzgerald and N. Govind, Vol. 1133, pp. 1-17 (2013). DOI: 10.1021/bk-2013-1133.ch001.
  2. Eichinger, B. E.; Khare, R.; "Molecular Modeling" in Encyclopedia of Polymer Science and Technology, Wiley Interscience (2002).

Peer-Reviewed Journal Articles

  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).
  4. Hossain, N.; Ravichandran, A.; Khare, R.; Chen, C.-C.; “Revisiting electrolyte thermodynamic models: Insight from molecular simulations”, AIChE J., 64, 3728-3734 (2018).
  5. Ravichandran, A.; Khare, R.; Chen, C.-C.; “Predicting NRTL binary interaction parameters from molecular simulations”, AIChE J., 64, 2758-2769 (2018).
  6. Khabaz, F.; Khare, R.; “Molecular simulations of asphalt rheology: Application of time-temperature superposition principle”, J. Rheol., 62, 941-954 (2018).
  7. Khabaz, F.; Zhang, Y.; Xue, L.; Quitevis, E. L.; Maginn, E. J.; Khare, R.; “Temperature dependence of volumetric and dynamic properties of imidazolium-based ionic liquids”, J. Phys. Chem. B., 122, 2414-2424 (2018).
  8. Mani, S.; Khare, R.; “Effect of chain flexibility and interlayer interactions on the dynamics of layered polymer systems”, Macromolecules, 51, 576-588 (2018).
  9. Dehghani, N. L.; Khare, R.; Christopher, G. F.; “2D Stokesian approach to modeling flow induced deformation of particle laden interfaces”, Langmuir, 34, 904-916 (2018).
  10. Godbole, R.; Khabaz, F.; Khare, R.; Hedden, R. C.; “Swelling of random copolymer networks in pure and mixed solvents: Multi-component Flory-Rehner theory”, J. Phys. Chem. B, 121, 7963−7977 (2017).
  11. Khare, R.; Devarajan, D. S.; “Molecular simulations of nanocolloids”, Current Opinion in Chemical Engineering, 16, 86-91 (2017).
  12. Habib, T.; Devarajan, D. S.; Khabaz, F.; Parviz, D.; Achee, T. C.; Khare, R.; Green, M. J.; “Co-solvents as liquid surfactants for boron nitride nanosheet (BNNS) dispersions”, Langmuir, 32, 11591−11599 (2016).
  13. Khabaz, F.; Mani, S.; Khare, R.; “Molecular origins of dynamic coupling between water and hydrated polyacrylate gels”, Macromolecules, 49, 7551-7562 (2016)
  14. Sirk, T. W.; Karim, M.; Lenhart, J. L.; Andzelm, J. W.; Khare, R.; “Bi-Modal Polymer Networks: Viscoelasticity and Mechanics from Molecular Dynamics Simulation”, Polymer, 90, 178-186 (2016).
  15. Karim, M.; Indei, T.; Schieber, J. D.; Khare, R.; “Determination of Linear Viscoelastic Properties of an Entangled Polymer Melt by Probe Rheology Simulations”, Phys. Rev. E., 93, 012501 (2016).
  16. Mani, S.; Khabaz, F.; Godbole, R. V.; Hedden, R. C.; Khare, R.; “Structure and Hydrogen Bonding of Water in Polyacrylate Gels: Effects of Polymer Hydrophilicity and Water Concentration” J. Phys. Chem. B , 119 (49), 15381-15393 (2015).
  17. Zhang, Y.; Xue, L.; Khabaz, F.; Doerfler, R.; Quitevis, E. L.; Khare, R.; Maginn, E. J.; “Molecular Topology and Local Dynamics Govern the Viscosity of Imidazolium-Based Ionic Liquids”, J. Phys. Chem. B, 119 (47), 14934-14944 (2015).
  18. Khabaz, F.; Khare, R.; “Glass Transition and Molecular Mobility in Styrene-Butadiene Rubber Modified Asphalt” , J. Phys. Chem. B, 119 (44), 14261-14269, (2015).
  19. Bari, R.; Parviz, D.; Khabaz, F.; Klaassen, C. D.; Metzler, S. D.; Hansen, M. J.; Khare, R.; Green, M. J.; “Liquid Phase Exfoliationand Crumpling of Inorganic Nanosheets”, Phys. Chem. Chem. Phys., 17, 14, 9383-9393 (2015).
  20. Sirk, T. W.; Karim, M.; Khare, K. S.; Lenhart, J. L.; Andzelm, J. W.; Khare, R.; “Bi-modal Polymer Networks: Composition-dependent Trends in Thermal, Volumetric and Structural Properties from Molecular Dynamics Simulation”, Polymer, 58, 199-208 (2015).
  21. Khabaz, F.; Khare, R.; “Effect of Chain Architecture on the Size, Shape, and Intrinsic Viscosity of Chains in Polymer Solutions: A Molecular Simulation Study”, J. Chem. Phys., 141, 214904 (2014).
  22. Khare, K. S.; Khabaz, F.; Khare, R.; “Effect of carbon nanotube functionalization on mechanical and thermal properties of cross-linked epoxy-carbon nanotube nanocomposites: Role of strengthening the interfacial interactions ”, ACS Applied Materials & Interfaces, 6, 6098-6110 (2014).
  23. Sirk, T. W.; Khare, K. S.; Karim, M.; Lenhart, J. L.; Andzelm, J. W.; McKenna, G. B.; Khare R.; “High strain rate mechanical properties of a cross-linked epoxy across the glass transition”, Polymer, 54, 7048-7057 (2013).
  24. Khare, K. S.; Khare, R. “Effect of carbon nanotube dispersion on glass transition in cross-Linked epoxy – carbon nanotube nanocomposites: Role of interfacial interactions”, J. Phys. Chem. B, 117, 7444 (2013).
  25. Karim, M..; Kohale, S. C.; Indei, T.; Schieber, J. D.; Khare, R.; “Determination of viscoelastic properties by analysis of probe particle motion in molecular simulations”, Phys. Rev. E., 86, 051501 (2012).
  26. Peri, S.; Muthukumar L.; Karim M. N.; Khare R.; “Dynamics of cello-oligosaccharides on a cellulose crystal surface”, Cellulose, 19, 1791-1806 (2012).
  27. Khare, K. S.; Khare, R.; “Directed diffusion approach for preparing atomistic models of cross-linked epoxy for use in molecular simulations”, Macromol. Theory Simul., 21, 322-327 (2012).
  28. Soni, N.; Lin, P.-H.; Khare, R.; “Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy networks: A molecular simulation study”, Polymer, 53, 1015-1019 (2012).
  29. Hegde, G.; Chang, J.-F.; Chen, Y.-L.; Khare, R.; “Conformation and diffusion behavior of ring polymers in solution: A comparison between molecular dynamics, multiparticle collision dynamics and lattice Boltzmann simulations ”, J. Chem. Phys., 135, 184901 (2011) . 
  30. Lin, P.-H.; Kohale, S.; Khare, R.; “Effect of nanoconfinement on kinetics of cross-linking reactions: A molecular simulation study”, J. Phys. Chem. B, 115, 12348-12355 (2011). 
  31. Peri, S.; Karim M. N.; Khare R.; “Potential of mean force for separation of the repeating units in cellulose and hemicellulose”, Carbohydr. Res., 346, 867-871 (2011). 
  32. Lin, P.-H.; Khare, R.; “Glass transition and structural properties of glycidyloxypropyl-heptaphenyl polyhedral oligomeric silsesquioxane-epoxy nanocomposites: A molecular simulation study”, J. Therm.  Anal. Calorim., 102, 461-467 (2010).
  33. Lin, P.-H.; Khare, R.; “Local chain dynamics and dynamic heterogeneity in cross-linked epoxy in the vicinity of glass transition”, Macromolecules, 43, 6505-6510 (2010).
  34. Kohale S. C.; Khare, R.; “Molecular dynamics simulation study of friction force and torque on a rough spherical particle”, J. Chem. Phys., 132, 234706 (2010).
  35. Lin, P.-H.; Khare, R.; “Molecular simulation of cross-linked epoxy and epoxy-POSS nanocomposite”, Macromolecules, 42, 4319-4327 (2009).
  36. Kohale S. C.; Khare, R.; “Cross stream chain migration in nanofluidic channels: Effects of chain length, channel height and chain concentration”, J. Chem. Phys., 130, 104904 (2009).
  37. Kohale, S.; Khare, R.; “Molecular simulation of cooperative hydrodynamic effects in motion of a periodic array of spheres between parallel walls”, J. Chem. Phys., 129, 164706 (2008).   
  38. Alexiadis, O.; Mavrantzas, V.; Khare, R.; Beckers, J.; Baljon, A.; “End-bridging Monte Carlo simulation of bulk and grafted amorphous polyethylene above and below the glass transition”,  Macromolecules, 41, 987 (2008).  
  39. Lin, P.-H.; Khare, R.; Weeks, B. L.; Gee, R. H.; “Molecular modeling of diffusion on a crystalline pentaerythritol tetranitrate surface”, Appl. Phys. Lett., 91, 104107 (2007).
  40. Kohale, S.; Molina, S. M.; Weeks, B. L.; Khare, R.; Hope-Weeks, L. J.;“Monitoring the formation of self-assembled monolayers of alkanedithiols using a micromechanical cantilever sensor”,  Langmuir, 23, 1258 (2007).
  41. Khare, R.; Keblinski, P.; Yethiraj, A.; “Molecular dynamics simulations of heat and momentum transfer at a solid-fluid interface: Relationship between thermal and velocity slip”, Int. J. Heat Mass Transfer, 49, 3401 (2006).
  42. Khare, R.; Graham, M. D.; de Pablo, J. J.; “Cross-stream migration of flexible molecules in a nanochannel  ”,  Phys. Rev. Lett., 96, 224505 (2006).
  43. Baljon, A. R. C.; Van Weert, M. H. M.; DeGraff, R. B.; Khare, R.; “Glass transition behavior of polymer films of nanoscopic dimensions”, Macromolecules, 38, 2391 (2005).
  44. Baljon, A. R. C.; Billen, J.; Khare, R.; “Percolation of immobile domains in supercooled thin polymeric films ”, Phys. Rev. Lett., 93, 255701 (2004).
  45. Khare, R.; Sum, A. K.; Nath, S. K.; de Pablo, J. J.; “Simulation of vapor-liquid phase equilibria of primary alcohols and alcohol-alkane mixtures”, J. Phys. Chem. B, 108, 10071 (2004).
  46. Nath, S. K.; Khare, R.; “New forcefield parameters for branched hydrocarbons”, J. Chem. Phys., 115, 10837 (2001).
  47. Khare, R.; de Pablo, J. J.; Yethiraj, A.; “Molecular simulation and continuum mechanics investigation of viscoelastic properties of fluids confined to molecularly thin films”, J. Chem. Phys., 114, 7593 (2001).
  48. Garde, S.; Khare, R.; Hummer, G.; “Microscopic density fluctuations and solvation in polymeric fluids”, J. Chem. Phys., 112, 1574 (2000).
  49. Khare, R.; de Pablo, J. J.; Yethiraj, A.; “Rheological, thermodynamic and structural studies of linear and branched alkanes under shear”, J. Chem. Phys., 107, 6956 (1997).
  50. Khare, R.; de Pablo, J. J.; Yethiraj, A.; “Molecular simulation and continuum mechanics study of non-isothermal planar Couette flows”, J. Chem. Phys., 107, 2589 (1997).
  51. Xu, Z.; Khare, R.; de Pablo, J. J.; Kim, S.; “On the calculation of transport properties of polymer melts from nonequilibrium molecular dynamics”, J. Chem. Phys., 106, 8285 (1997).
  52. Khare, R.; de Pablo, J. J.; Yethiraj, A.; “Rheology of confined polymer melts”, Macromolecules, 29, 7910 (1996).
  53. Khare, R.; Paulaitis, M. E.; “A study of cooperative phenyl ring flip motions in glassy polystyrene by molecular simulations”, Macromolecules, 28, 4495 (1995).
  54. Khare, R.; Paulaitis, M. E.; “Molecular simulations of cooperative ring flip motions in single chains of polystyrene”, Chem. Eng. Sci., 49, 2867 (1994).
  55. Khare, R.; Paulaitis, M. E.; Lustig, S. R.; “Generation of glass structures for molecular simulations of polymers containing large monomer units: Application to polystyrene”, Macromolecules, 26, 7203 (1993).