Khabaz, F.; Islam, R.; Khare, R.; “Thermal conductivity of polymer nanocomposites:
Applications of molecular dynamics simulations” in Thermal Behavior and Applications
of Carbon-Based Nanomaterials, Elsevier, pp. 305-324 (2020). DOI: 10.1016/B978-0-12-817682-5.00011-8.
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, 1133, 1-17 (2013). DOI: 10.1021/bk-2013-1133.ch001.
Eichinger, B. E.; Khare, R.; “Molecular modeling” in Encyclopedia of Polymer Science
and Technology, Wiley Interscience, (2002). DOI: 10.1002/0471440264.pst205.
Peer-Reviewed Journal Articles
Ethier, J.; Nourian, P.; Islam, R.; Khare, R.; Schieber, J. D., “Microrheology analysis
in molecular dynamics simulations: Finite box size correction”, J. Rheol., 65, 1255-1267
(2021).
Balogun, A.; Lazarenko, D.; Khabaz, F.; Khare, R.; “Extending timescale of molecular
simulations by using time-temperature superposition: Rheology of ionic liquids”, Soft
Matter, 17, 7210-7220 (2021).
Nourian, P.; Islam, R.; Khare, R.; “Implementation of active probe rheology simulation
technique for determining the viscoelastic moduli of soft matter”, J. Rheol., 65,
617-632 (2021).
Sami, S. N.; Islam, R.; Khare, R.; Joshi, R. P.; “Simulations of hydrogen outgassing
from a carbon fiber electrode”, J. Appl. Physics, 129, 213303 (2021).
Islam, R.; Mani, S.; Khare, R.; “Chain and solvent dynamics in polymer membrane films
supported on a polymeric substrate”, ACS Appl. Polym. Mater., 3, 3164-3174 (2021).
Ravichandran, A.; Tun, H.; Khare, R.; Chen, C.-C.; “Prediction of thermodynamic properties
of organic mixtures: Combining molecular simulations with classical thermodynamics”,
Fluid Phase Equilib., 523, 112759 (2020).
Sundaravadivelu Devarajan, D.; Nourian, P.; McKenna, G. B.; Khare, R.; “Molecular
simulation of nanocolloid rheology: Viscosity, viscoelasticity, and time-concentration
superposition”, J. Rheol., 64, 529-543 (2020).
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., 57, 584-597 (2019).
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).
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).
Khabaz, F.; Khare, R.; “Molecular simulations of asphalt rheology: Application of
time-temperature superposition principle”, J. Rheol., 62, 941-954 (2018).
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).
Mani, S.; Khare, R.; “Effect of chain flexibility and interlayer interactions on the
dynamics of layered polymer systems”, Macromolecules, 51, 576-588 (2018).
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).
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).
Khare, R.; Sundaravadivelu Devarajan, D.; “Molecular simulations of nanocolloids”,
Current Opinion in Chemical Engineering, 16, 86-91 (2017).
Habib, T.; Sundaravadivelu Devarajan, D.; 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).
Khabaz, F.; Mani, S.; Khare, R.; “Molecular origins of dynamic coupling between water
and hydrated polyacrylate gels”, Macromolecules, 49, 7551-7562 (2016)
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).
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).
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).
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).
Khabaz, F.; Khare, R.; “Glass transition and molecular mobility in styrene-butadiene
rubber modified asphalt” , J. Phys. Chem. B, 119 (44), 14261-14269, (2015).
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, 9383-9393 (2015).
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).
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).
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).
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).
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).
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).
Peri, S.; Muthukumar L.; Karim M. N.; Khare R.; “Dynamics of cello-oligosaccharides
on a cellulose crystal surface”, Cellulose, 19, 1791-1806 (2012).
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).
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).
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) .
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).
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).
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).
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).
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).
Lin, P.-H.; Khare, R.; “Molecular simulation of cross-linked epoxy and epoxy-POSS
nanocomposite”, Macromolecules, 42, 4319-4327 (2009).
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).
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).
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).
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).
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).
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).
Khare, R.; Graham, M. D.; de Pablo, J. J.; “Cross-stream migration of flexible molecules
in a nanochannel ”, Phys. Rev. Lett., 96, 224505 (2006).
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).
Baljon, A. R. C.; Billen, J.; Khare, R.; “Percolation of immobile domains in supercooled
thin polymeric films ”, Phys. Rev. Lett., 93, 255701 (2004).
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).
Nath, S. K.; Khare, R.; “New forcefield parameters for branched hydrocarbons”, J.
Chem. Phys., 115, 10837 (2001).
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).
Garde, S.; Khare, R.; Hummer, G.; “Microscopic density fluctuations and solvation
in polymeric fluids”, J. Chem. Phys., 112, 1574 (2000).
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).
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).
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).
Khare, R.; de Pablo, J. J.; Yethiraj, A.; “Rheology of confined polymer melts”, Macromolecules,
29, 7910 (1996).
Khare, R.; Paulaitis, M. E.; “A study of cooperative phenyl ring flip motions in glassy
polystyrene by molecular simulations”, Macromolecules, 28, 4495 (1995).
Khare, R.; Paulaitis, M. E.; “Molecular simulations of cooperative ring flip motions
in single chains of polystyrene”, Chem. Eng. Sci., 49, 2867 (1994).
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).
The Khare Group
Address
Texas Tech University, Department of Chemical Engineering, Box 43121, Lubbock, TX
79409
