DMITRY BEDROV

DMITRY BEDROV portrait
  • Associate Professor, Materials Science and Engineering

Publications

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.