DMITRY BEDROV portrait
  • Associate Professor, Materials Science and Engineering
801-585-3949

Presentations

  • Ionic liquids at charged surfaces and inside nanopores: Insight from molecular simulations, Lorentz Ceneter Workshop on Understanding Ionic Liquids on Different Length and Time Scales, Leiden, Netherlands. Invited Talk/Keynote, Presented, 02/2017.
  • "Multiscale modeling of nanostructured electrodes and interfaces in Li-ion batteries" Electrochemistry Branch, Army Research Laboratory, Adelphi, MD. Invited Talk/Keynote, Presented, 10/2016.
  • "Multiscale modeling of nanostructured electrodes and interfaces in Li-ion batteries" Colloquium at Helmholtz Institute/University of Muenster MEET Center, Muenster, Germany. Invited Talk/Keynote, Presented, 07/2016.
  • "Ionic liquids at charged surfaces and inside nanopores: Insight from molecular simulations" Workshop of the DFG Research (Unit FOR 1376) Elementary Reaction Steps in Electrocatalysis: Theory Meets Experiment, Ulm, Germany. Invited Talk/Keynote, Presented, 05/2016.
  • "Ionic liquids at charged interfaces: Static and dynamic properties from atomistic simulations" 251st ACS National Meeting, Sand-Diego . Conference Paper, Refereed, Presented, 03/2016.
  • "Multiscale modeling of electrochemical devices" Sony Corporation, Tokyo, Japan . Invited Talk/Keynote, Presented, 03/2016.
  • "Ionic liquids at charged surfaces and inside nanopores: Insight from molecular simulations " Chemistry Colloquium, University of Missouri-Columbia. Invited Talk/Keynote, Presented, 02/2016.
  • Coarse-graining electrostatic interactions in molecular simulations of ionic systems" ACS Pacifichem, Honolulu, December, 2015. Conference Paper, Refereed, Presented, 12/2015.
  • Non-Faradic energy storage by room temperature ionic liquids in nanoporous electrodes" ACS Pacifichem, Honolulu, December, 2015. Conference Paper, Refereed, Presented, 12/2015.
  • Insight into electrochemical stability of battery electrolytes and transport properties of SEI model compounds from modeling" ACS Pacifichem, Honolulu, December, 2015. Conference Paper, Refereed, Presented, 12/2015.
  • Local Hydration Structures and Dynamic Properties of Tetra-Alkyl Ammonium Aqueous Solution Systems: An Insight from Molecular Dynamics Simulations", AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • Hypergolic Combustion of Nitric Acid with Protonated Dicyanamide and with Nitro-Dicyanamide-Carbonyl: A Reactive Molecular Dynamics Study", AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • Non-Faradic Energy Storage by Room Temperature Ionic Liquids in Nanoporous Electrodes", AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • Increasing the Quantum Capacitance of Semiconducting C-Based Electrodes", AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • A Study of Bulk and Interfacial Properties of Li Based Electrolytes Utilized in Lithium Ion Batteries", AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • A Comparative Study of Room Temperature Ionic Liquids and Their Organic Solvent Mixtures Near Charged Electrodes", AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • Dynamic Relaxations the Electric Double Layers Comprised of Room Temperature Ionic Liquids", AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • Fluctuating Charge Approach for Modeling Polarizable Electrodes in Classical Molecular Simulations", AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • Screening Functions for Polarizable Force-Fields Via Force-Matching: A Promising Approach for Coarse-Graining Electrostatic Interactions", AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • A Coarse-Grained Model of Polyphenylene Oxide – Trimethylamine Membrane for Alkaline Fuel Cells" AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • Development of a Multiscale Simulation Approach for Modeling Nanostructured Si-Based Anodes in Lithium Ion Batteries" AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • Interfacial Properties of 5CB/Water and 5CB/Vacuum Interfaces: A Molecular Dynamics Simulation Study" AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • Molecular Dynamics Simulations Study of Poly(p-phenylene oxide) Based Polymer Membrane for Alkaline Fuel Cells" AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • A Multiscale Approach Toward the Design and Understanding of Stable and Conductive Anion Exchange Membrane Materials" AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • Molecular dynamics simulations of liquid crystalline ordering in bulk and at interfaces", AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • Dynamics of Room-Temperature Ionic Liquids Under Nanoscale Confinements", AIChE national meeting, Salt Lake City, November, 2015. Conference Paper, Refereed, Presented, 11/2015.
  • Efficient treatment of electrostatic interactions in molecular simulations of ionic systems: Application to Li-ion batteries and supercapacitors" Seminar at the Institute of Macromolecular Compounds, Russian Academy of Science, St. Petersburg, Russia, November 2015. Invited Talk/Keynote, Presented, 11/2015.
  • Modeling of polymeric and glassy systems for battery applications: Coarse-graining in molecular simulations of ionic systems" 4th International Workshop on Theory and Computer Simulations of Polymers: New Developments, Halle, Germany, June 2015. Invited Talk/Keynote, Presented, 06/2015.
  • " Coarse-graining of ionic systems in molecular simulations" MACH-2015 Conference, Baltimore, April, 2015. Invited Talk/Keynote, Presented, 04/2015.
  • Mechanisms of Li-ion transport in bulk electrolytes and through solid-electrolyte interphases (SEI)." American Physical Society March Meeting, Austin, March 2015. Conference Paper, Refereed, Presented, 03/2015.
  • "Molecular modeling of interfaces in energy storage devices" 18th Annual Photonics Center Symposium on Advanced Materials by Design, Boston University. Invited Talk/Keynote, Presented, 12/2014.
  • "Molecular dynamics simulations of carbonates based electrolytes at charged surfaces" 248th National American Chemical Society Meeting, San-Francisco. Invited Talk/Keynote, Presented, 08/2014.
  • "How to improve the non-Faradic energy densities in C-based conductive nanopores? Insights form atomistic simulations" Vatamanu, Bedrov, 248th ACS National Meeting, San- Francisco. Invited Talk/Keynote, Presented, 08/2014.
  • "Ionic liquids on charged surfaces and inside nanoporous electrodes" 248th National American Chemical Society Meeting, San-Francisco . Invited Talk/Keynote, Presented, 08/2014.
  • "Ionic liquids at charged surfaces: Insight from molecular dynamics simulations" Colloquium in Inorganic, Analytical and Physical Chemistry, University of Muenster, Germany. Invited Talk/Keynote, Presented, 06/2014.
  • "Influence of cation on lithium transport in ionic liquid/Li-salt electrolyte: A molecular dynamics study" German Physical Society Meeting , Dresden 2014. Conference Paper, Refereed, Presented, 05/2014.
  • "A Molecular Dynamics Simulation Study of Electrical Double Layers Formed By an Organic Solvent/Ionic Liquid Mixture at Charged Surfaces" Hu, Vatamanu, Bedrov, poster at 225th-ECS Meeting, Orlando. Conference Paper, Refereed, Presented, 05/2014.
  • "The Physical Properties of Room Temperature Ionic Liquids Near Electrified Surfaces: A Simulation Study" Hu, Vatamanu, Bedrov, 225th-ECS meeting, Orlando. Conference Paper, Refereed, Presented, 05/2014.
  • "Li-Ion Disolvation and Transport Through Model SEI/Electrolyte Interface", 224th Electrochemical Society Meeting, San Francisco, October, 2013. Invited Talk/Keynote, Presented, 10/2013.
  • "Atomistic molecular dynamics simulation study of mechanisms of formation and properties of solid electrolyte interphases in Li-ion batteries" 246th National American Chemical Society National Meeting, Indianapolis, September 2013. Invited Talk/Keynote, Presented, 09/2013.
  • Ion dynamics in RTIL-based electrolytes in bulk and at interfaces: A molecular dynamics simulation study.” International Discussion Meeting of Relaxations in Complex Systems, Barcelona, Spain, July 2013. Invited Talk/Keynote, Presented, 07/2013.
  • "Molecular Simulation of Hypergolic Ionic Liquids" 60th Joint Army-Navy-NASA-Air Force (JANNAF) meeting, Colorado Springs, May 2013. Invited Talk/Keynote, Presented, 05/2013.
  • "Electrolyte structure near charged electrode surfaces: a molecular dynamics simulation study." Talk at the 222 Electrochemical Society Meeting, Honolulu, October 2012 . Conference Paper, Refereed, Presented, 10/2012.
  • "Capacitance and Electric Double Layer Structure in Ionic Liquid-Based Supercapacitors with Nanopatterned and Nanostructured Electrodes" Talk at the 222 Electrochemical Society Meeting, Honolulu, October, 2012. Conference Paper, Refereed, Presented, 10/2012.
  • "Joint Theoretical and Experimental Study of Novel Electrolytes Based on Eutectic Mixtures of DMMSA with LiFSI and LiTFSI Salts" Talk at The 222 Electrochemical Society Meeting, Honolulu, October, 2012. Conference Paper, Refereed, Presented, 10/2012.
  • "The Influence of Electrolyte Structure and Electrode Morphology on the Performance of Ionic-Liquid Based Supercapacitors: A Combined Experimental and Simulation Study" DOE Materials Chemistry Principle Investigators Meetings, Annapolis, July 2012. Conference Paper, Refereed, Presented, 08/2012.
  • D. Bedrov, G. D. Smith, W. Li ”Molecular Dynamics Simulations Study of Mechanisms of SEI Formation and Interfacial Resistance in Lithium-Ion Batteries” 220th Electrochemical Society Fall Meeting 2011, October 9-14, 2011,Boston, MA . Conference Paper, Refereed, Presented, 10/2011.
  • Quantum chemistry and reactive (ReaxFF) molecular dynamics simulations study of mechanisms of SEI formation in lithium ion batteries” Annual American Chemical Society Meeting, Denver, 2011. Invited Talk/Keynote, Presented, 09/2011.
  • "Molecular simulation study of random block copolymer films prepared through solvent evaporation", American Physical Society March Meeting, Dallas, March 2011. Conference Paper, Refereed, Presented, 03/2011.
  • Influence of polarization interactions on properties of ionic liquids predicted from molecular dynamics simulations, PacificChem, Honolulu, December, 2010. Conference Paper, Refereed, Presented, 12/2010.
  • A quantum chemistry and reactive (ReaxFF) molecular dynamics simulations study of mechanisms of SEI formation in lithium ion batteries, PacificChem, Honolulu, December 2010. Conference Paper, Refereed, Presented, 12/2010.
  • A Quantum Chemistry and Reactive (ReaxFF) Molecular Dynamics Simulations Study of Mechanisms of SEI Formation in Lithium-Ion Batteries, ElectroChemical Society Meeting, Las Vegas, October 2010. Conference Paper, Refereed, Presented, 10/2010.
  • "Multiscale modeling of polymer modified colloids” Annual Meeting of Minerals, Metals, and Materials Society (TMS) Seattle, USA, February, 2010. Invited Talk/Keynote, Presented, 02/2010.
  • "Dielectric relaxation in miscible blends” VI-th International Workshop on Complex Systems, Andalo, Italy, March 2008. Invited Talk/Keynote, Presented, 2008.
  • "Multiscale modeling of polymer modified colloidal suspensions” Annual American Chemical Society Meeting , New Orleans, April, 2008. Invited Talk/Keynote, Presented, 2008.

Research Groups

  • Masatomo Tanaka, Visiting Faculty. SCI/MSE. 01/27/2017 - 02/01/2018.
  • Xiaoyu Wei, Postdoc. MSE. 09/01/2016 - present.
  • Mahsa Ebrahiminia, Graduate Student. MSE. 09/01/2016 - present.
  • Shuo Li, Visiting Student. MSE. 10/15/2015 - 04/15/2016.
  • Dengpan Dong, Graduate Student. MSE. 09/01/2014 - present.
  • Zhe Li, Postdoc. MSE. 12/01/2013 - 05/01/2015.
  • Anton Iakovlev , Graduate Student. Physics (University of Goettingen, Gemrany). 10/01/2013 - 08/30/2016.
  • Jenel Vatamanu, Postdoc. MSE. 05/01/2013 - 05/01/2016.
  • Justin Hooper, Research Professor. MSE. 05/01/2013 - present.
  • Xiaoyu Wei , Graduate Student. MSE. 09/01/2011 - 08/31/2016.
  • Zongzhi Hu, Graduate Student. MSE. 09/01/2010 - 05/30/2014.

Geographical Regions of Interest

  • Germany
    Have extensive collaborations with several research groups in Germany. Recipient of Humboldt Fellowship.
  • Russian Federation

Publications

  • Iakovlev, A.; Bedrov, D.; Müller, M.; "Molecular Dynamics Simulation of Alkylthiol Self-Assembled Monolayers on Liquid Mercury" Langmiur, 33, 744–754, 2017.. Published, 01/2017.
  • Wei, W.; Bedrov, D.; Alexandridis, P. " Tailoring the performance of polymer electrolytes through formulation design" Chapter in "Polymer-Engineered Nanostructures for Advanced Energy Applications", Eds. Zhiqun Lin and Yingkui Yang, Springer, 2017. Published, 01/2017.
  • Vatamanu, J.; Bedrov, D.; Borodin, O.; "On the application of constant electrode potential simulation techniques in atomistic modeling of electric double layers" in press Mol. Simulation, 2017. In press, 01/2017.
  • Meidani, H.; Hooper, J.B.; Bedrov, D.; Kirby R.M.; "Calibration and ranking of coarse-grained models in molecular simulations using Bayesian formalism." in press Int. J. Uncertainty Quantification. In press, 12/2016.
  • Chambreau S. D.; Koh, C.J.; Popolan-Vaida D.; Gallegos, C.J.; Hooper, J.B.; Bedrov, D.; Vaghjiani G.L.; Leone, S.R.; " Flow-tube Investigation of Hypergolic Reactions of a Dicyanamide Ionic Liquid via Tunable Vacuum Ultraviolet Aerosol Mass Spectrometry" J. Phys. Chem. A. 2016, 120, 8011-8023. Published, 11/2016.
  • Iakovlev, A.; Bedrov, D.; Müller, M.; "Alkyl-Based Surfactants at Liquid Mercury Surface: Computer Simulation of Structure, Self-assembly and Phase Behavior" J. Phys. Chem. Lett. 2016, 7, 1546-1553. Published, 10/2016.
  • Wei, X.; Hooper, J.B.; Bedrov, D. "Influence of electrostatic interactions on the properties of cyanobiphenyl liquid crystals predicted from atomistic molecular dynamics simulations" Liquid Crystals. in press 2017. In press, 09/2016.
  • Vatamanu, J.; Vatamanu, M.; Borodin, O.; Bedrov, D. "A comparative study of room temperature ionic liquids and their organic solvent mixtures near charged electrodes" J. Phys.: Cond. Matter 2016, 28, 464002. Published, 08/2016.
  • Bedrov, D; Hooper, J.B.; Glaser, M.; Clark, N.; "Photoinduced and Thermal Relaxation in Surface-grafted Azobenzene-based Monolayers: A Molecular Dynamics Simulation Study" Langmuir, 2016, 32, 4004-4015. Published, 04/2016.
  • He, Y.; Qui, R.; Vatamanu, J.; Borodin, O.; Bedrov, D.; Huang, J.; Sumpter B.G.; " The Importance of Ion Packing on the Dynamics of Ionic Liquids During Micropore Charging" J. Phys. Chem. Lett. 2016, 7, 36-42. Published, 01/2016.
  • Lesch, V.; Li, A.; Bedrov, D.; Borodin, O.; Heuer, A.; "Influence of Cation on Lithium Ion Coordination and Transport in Ionic Liquid Electrolytes: A Molecular Dynamics Simulation Study" Phys. Chem. Chem. Phys. 2016, 18, 382-392. Published, 01/2016.
  • Vatamanu, J.; Ni, X.; Liu, F.; Bedrov, D "Tailoring graphene-based electrodes from semiconducting to metallic for increasing the energy density in supercapacitors" Focus Collection on Supercapacitors in Nanotechnology 2015, 26, 464001. Published, 11/2015.
  • Vatamanu, J.; Bedrov, D.; " Non-Faradaic Capacitive Energy Storage: Current Understanding and Future Challenges" perspective article in J. Phys. Chem. Lett., 2015, 6, 3594-3609. Published, 08/2015.
  • Vatamanu, J.; Vatamanu, M.; Bedrov, D. "Non-Faradaic energy storage by room temperature ionic liquids in nanoporous electrodes", ACS Nano, 2015, 9, 5999–6017. Published, 06/2015.
  • Iakovlev, A.; Bedrov, D.; Muller, M.; " Surface Tension of Liquid Mercury: A Comparison of Density-dependent and Density-independent Force Fields" Eur. Phys. J. B. 2015, 88, 323. Published, 05/2015.
  • "ReaxFF Molecular Dynamics Simulations of Intermediate Species in Dicyanamide Anion and Nitric Acid Hypergolic Combustion" Weismiller, M.R.; Junkermeier, C.E., Russo, M.F. Jr.; Salazar, M.R.; Bedrov, D.; Adri C. T. van Duin; submitted to Model. & Sim. Materials Sci. & Eng, 2015, 23, 074007. Published, 02/2015.
  • "Ionic liquids at Charged Surfaces: Insight from Molecular Simulations" Bedrov, D.; Vatamanu, J.; Hu, Z.; J. Non-Crystalline Solids, 2015, 407, 339-348. Published, 01/2015.
  • " Effect of Organic Solvents on Li+ Ion Solvation and Transport in Ionic Liquid Electrolytes: A Molecular Dynamics Simulation Study" Li, Z.; Borodin, O.; Smith, G.D.; Bedrov, D.; J. Phys. Chem. B 2015, 119, 3085-3096. Published, 01/2015.
  • Effect of counter-ion on the thermotropic liquid crystal behavior of bis(alkyl)-tris(imidazolium salt) compounds, Liquid Crystals, 2014, 41, 1668-1685. Published, 11/2014.
  • A Comparative Study of Alkylimidazolium Room Temperature Ionic Liquids with FSI and TFSI Anions Near Charged Electrodes, Electrochimica Acta, 2014, 145, 40-52. Published, 09/2014.
  • Borodin & Bedrov (2014). Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte. J. Phys. Chem. C. Vol. 118, 18362-18371. Published, 04/2014.
  • Vatamanu & Xing, Li, Bedrov (2014). Influence of temperature on the capacitance of ionic liquid electrolytes on charged surfaces. Phys. Chem. Chem. Phys. Vol. 16, 5174-5182. Published, 02/2014.
  • "Why Do Sulfone-Based Electrolytes Show Stability at High Voltages? Insight from Density Functional Theory" J. Phys. Chem. Lett. 2013, 4 3992-3999. Published, 10/2013.
  • "Increasing Energy Storage in Electrochemical Capacitors with Ionic Liquid Electrolytes and Nanostructured Carbon Electrodes" J. Phys. Chem. Lett. 2013, 4, 2829–2837. Published, 09/2013.
  • "Chiral Heliconical Ground State of Nanoscale Pitch in a Nematic Liquid Crystal of Achiral Molecular Dimers" Proc. Nat. Acad. Sci. 2013, 110, 15931-15936. Published, 08/2013.
  • "A Molecular Dynamics Simulations Study of the Electric Double Layer and Capacitance of [BMIM][PF6] and [BMIM][BF4] Room Temperature Ionic Liquids Near Charged Surfaces. " Phys. Chem. Chem. Phys. 2013, 15, 14234-14247. Published, 07/2013.
  • "Combustion of 1,5-Dinitrobiuret (DNB) in the Presence of Nitric Acid using ReaxFF Molecular Dynamics Simulations" J. Phys. Chem. A. 2013, 117, 9216-9223. Published, 05/2013.
  • "Thermophysical Properties of Energetic Ionic Liquids/Nitric Acid Mixtures: Insights from Molecular Dynamics Simulations" J. Chem. Phys. 2013, 139, 104503. Published, 03/2013.
  • "On the Atomistic Nature of Capacitance Enhancement Generated by Ionic Liquid Electrolyte Confined in Subnanometer Pores" J. Phys. Chem. Lett. 2013, 4,132-140. Published, 02/2013.
  • Xing, L.; Vatamanu, J.; Borodin, O.; Smith, G.D.; Bedrov, D.; “Electrode/Electrolyte Interface in Sulfolane-based Electrolytes for Li-Ion Batteries: A Molecular Dynamics Simulation Study” J. Phys. Chem. C. 2012 116, 23871-23881. Published, 12/2012.
  • Li, Z; Bedrov, D.; Smith, G.D.; “Li+ Solvation and Transport Properties in Ionic Liquid/Lithium Salt Mixtures: A Molecular Dynamics Simulation Study” J. Phys. Chem. B. 2012, 116, 12801-12809. Published, 09/2012.
  • Xing, L.; Vatamanu, J.; Smith G.D.; Bedrov, D.; “ Nanopatterning of electrode surfaces as a route to improved energy storage in electrostatic capacitors” J. Phys. Chem. Lett. 2012, 3, 1124-1129. Published, 08/2012.
  • Vatamanu, J.; Bedrov, D.; Borodin, O.; Smith, G.D; “Molecular dynamics simulation study of the interfacial structure and differential capacitance of alkylimidazolium bis(trifluoromethanesulfonyl)imide [Cnmim][TFSI] ionic liquids at graphite electrodes” J. Phys. Chem. C. 2012, 116, 7940-7951. Published, 05/2012.
  • Hooper, J.B.; Starovoytov, O.N.; Borodin, O.; Bedrov, D.; Smith, G.D.; “Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazolium/azide ionic liquids” J. Chem. Phys. 2012, 136, 194506. Published, 03/2012.
  • Bedrov, D.; Smith, G.D.; van Duin A.D.T.; “Reactions of singly-reduced ethylene carbonate in lithium battery electrolytes. A molecular dynamics study using the ReaxFF.” J. Phys. Chem. A. 2012, 116, 2978-2985. Published, 01/2012.
  • Steinmuller, B.; Muller, M.; Hambrecht, K.; Smith, G.D.; Bedrov, D.; “Properties of random block copolymer morphologies: Molecular dynamics and Single-Chain-in-Mean-Field simulations” Macromolecules 2012, 45, 1107–1117. Published, 01/2012.
  • Vatamanu, J.; Cao, L.; Borodin, O.; Bedrov, D.; Smith, G.D.; “On the influence of surface topography on the electric double layer structure and differential capacitance of graphite/ionic liquid interfaces” J. Phys. Chem. Lett., 2011, 2, 2267-2272. Published, 10/2011.
  • Kandadai, M, A., Anumolu, R.; Wang, X.; Baskaran, D.; Pease III, L.F.; Bedrov D.; Smith, G.D.; Mays, J.W.; Magda, J. J.; “Polypeptide grafted hyaluronan : A self-assembling comb-branched polymer constructed from biological components” European Polymer J. 2011, 47, 2022-2027. Published, 09/2011.
  • Starovoytov, O.; Borodin, O.; Bedrov, D.; Smith, G.D. “ Development of Polarizable Potential for Molecular Dynamics Simulations of Poly(ethylene oxide) Aqueous Solutions” J. Chem. Theory & Comput. 2011, 7, 1902-1915. Published, 06/2011.
  • Bedrov, D.; Smith, G.D.; “Secondary Johari-Goldstein Relaxation in Linear Polymer Melts Represented by Simple Bead-Necklace Model” J. Non-Crystalline Solids. 2011, 357, 258-263. Published, 05/2011.
  • Bedrov, D, Borodin, O; “Thermodynamic, Dynamic, and Structural Properties of Ionic Liquids Comprised of 1-butyl-3-methylimidazolium Cation and Nitrate, Azide, or Dicyanamide Anions” J. Phys. Chem. B. 2010, 114, 12802-12810. Published, 10/2010.
  • Bedrov, D.; Borodin, O.; Li, Z.; Smith G.D.; “Influence of Polarization on Structural, Thermodynamic and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations” J. Phys. Chem. B. 2010, 114, 4984-4997. Published, 08/2010.
  • Bedrov, D.; Smith G.D., Chun, B-W. “Influence of Poly(ethylene oxide) Brushes on the Rheological Properties of MgO Colloidal Suspensions in Water” European Polymer J. 2010, 46, 2129-2137. Published, 04/2010.
  • Hanson, B.; Bedrov, D.; Magda, J.; Smith, G.D.; “A Molecular Dynamics Simulation Study of Oligoleucine in Water” European Polymer J, 2010, 46, 2310-2320. Published, 04/2010.
  • (89) Huang, Z.; Ji, H.; Mays, J.; Dadmun, M.; Zhang, Ye.; Bedrov, D.; Smith, G.D; “Polymer Loop Formation on Functionalized Hard Surface: Quantitative Insight by Comparison of Experimental and Monte Carlo Simulation Results” Langmuir 2010, 26, 202–209. Published, 02/2010.
  • Hooper, J.B.; Bedrov, D.; Smith, G.D.; Borodin, O.; Dattelbaum D.M.; Kober, E.M.; “A Molecular Dynamics Simulation Study of the Pressure-Volume-Temperature Behavior of Polymers under High Pressure” J. Chem. Phys. 2009, 130, 144904. Published, 2009.
  • Xu. J.; Bedrov, D.; Smith G.D.; “A Molecular Dynamics Simulation Study of Spherical Nanoparticles in a Netogenic Matrix: Anchoring, Interactions and Phase Behavior” Phys. Rev. E 2009, 79, 011704. Published, 2009.
  • Hooper, J.B.; Bedrov, D.; Smith G.D.; “The Influence of Polymer Architecture on the Assembly of Poly(ethylene oxide) Grafted C60 Fullerene Clusters in Aqueous Solution: A Molecular Dynamics Simulation Study” Phys. Chem. Chem. Phys. 2009,11, 2034-2045. Published, 2009.
  • Liu, W.; Bedrov, D.; Kumar, S.K.; Veytsman, B.; Colby, R.H. “Local Composition Distributions of Miscible Polymer Blends Probed by Molecular Dynamics Simulation” Phys. Rev. Lett. 2009, 103, 037801. Published, 2009.
  • Bedrov, D. J.B. Hooper, G.D. Smith, T.D. Sewell “ Shock-induced Transformations in Crystalline RDX: A Uniaxial Constant-Stress Hugoniostat Molecular Dynamics Simulation Study” J. Chem. Phys. 2009, 131, 034712. Published, 2009.
  • Huang, Z.; Ji, H.; Mays, J.; Dadmun, M.; Zhang, Ye.; Bedrov, D.; Smith, G.D; “Polymer Loop Formation on Functionalized Hard Surface: Quantitative Insight by Comparison of Experimental and Monte Carlo Simulation Results” Langmuir 2009, ASAP. Published, 2009.
  • Smith, G.D.; Bedrov, D.; “Dispersing Nanoparticles in Polymer Matrix: Are Long, Dense Polymer Tethers Really Necessary?” Langmuir 2009, 25, 11239–11243. Published, 2009.
  • Bedrov, D.; Borodin,O.; Smith, G.D.; Sewell, T.D.’ “A Molecular Dynamics Simulation Study of Crystalline 1,3,5-triamino-2,4,6 -trinitrobenzene (TATB) as a Function of Pressure and Temperature” J. Chem. Phys. 2009, 131, 224703. Published, 2009.
  • Hooper, J.B.; Bedrov, D.; Smith, G.D. “Supramolecular Self-organization in PEO-modified C60 Fullerene/Water Solutions: Influence of Polymer Molecular Weight and Nanoparticle Concentration” Langmuir 2008; 24; 4550-4557. Published, 2008.
  • Davande, H.; Bedrov, D.; Smith G.D. “Thermodynamic, Transport and Viscoelastic Properties of PBX-9501 Binder: a Molecular Dynamics Simulations Study”, J. Energ. Mat. 2008, 26, 115-138. Published, 2008.
  • Kim, H.; Bedrov, D.; Smith G.D.; “A Molecular Dynamics Simulation Study of the Influence of Cluster Geometry on Formation of C60 Fullerene Clusters in Aqueous Solution” J. Chem. Theory & Comput. 2008, 4, 335-340. Published, 2008.
  • Yin, F.; Bedrov, D.; Smith, G.D.; “A Molecular Simulation Study of the Structure and Tribology of Polymer Brushes: Comparison of Behavior in Theta and Good Solvents” European Pol. J. 2008, 44, 3670-3675. Published, 2008.
  • Bedrov, D.; Smith, G.D.; Davande, H.; Li, L. “Passive Transport of C60 Fullerenes into Lipid Membrane. A Molecular Dynamics Simulation Study” J. Phys. Chem. B 2008, 112, 2078-2084. Published, 2008.
  • Borodin, O.; Smith, G.D.; Bedrov, D.; Sewell, T.D. “Polarizable and Nonpolarizable Force Fields for Akylnitrates and PETN” J. Phys. Chem. B. 2008, 112, 734-742. Published, 2008.
  • Bedrov D.; Liu, W.; Colby, R.H.; “Influence of Chain Connectivity on Local Composition Distribution in Miscible Polymer Blends”, Philosophical Magazine 2008, 33-35, 3979-3989. Published, 2008.