Welcome to Multiscale Molecular Simulation Group

2018(Back to Top)

Razi M.; Bedrov, D.; Narayan, A.; Kirby, R.M.; “Fast Predictive Models Based on Multi-Fidelity Sampling of Properties in Molecular Dynamics Simulations” Comput. Mat. Sci. 2018, 152, 125-133

Oldiges, K.; Diddens, D.; Ebrahiminia, M.; Hooper, J.B.; Cekic-Laskovic, I.; Heuer, A.; Bedrov, D.; Winter, M.; Burnklaus, G.; “Understanding Transport Mechanisms in Ionic Liquid/Carbonate Solvent Electrolyte” Phys. Chem. Chem. Phys. 2018, 20, 16579-16591.

Tanaka, M.; Hooper, J.B.; Bedrov, D. “Role of Plasticity in Mechanical Failure of Solid Electrolyte Interphases on Nanostructured Silicon Electrode: Insight from Continuum Level Modeling” ACS Applied Energy Materials 2018, 1, 1858-1863.

Dong, D.; Zhang, W.; van Duin, A.C.T.; Bedrov, D. “Grotthuss vs Vehicular Transport of Hydroxide in Anion-exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations” J. Phys. Chem. Lett. 2018, 9, 825-829.

Imholt, L.; Dong, D.; Bedrov, D.; Cekic-Laskovic, I.; Winter, M.; Brunklaus, G. “Supramolecular Self-Assembly of Methylated Rotaxanes for Solid Polymer Electrolyte Application” ACS Macro Lett. 2018, 7, 881-885.

Dong, D.; Vatamanu, J.; Wei, X.; Bedrov, D. “The 1-ethyl-3-methylimidazolium bis(trifluoro-methylsulfonyl)-imide ionic liquid nanodroplets on solid surfaces and in electric field: A molecular dynamics simulation study” J. Chem. Phys. 2018, 148, 193833.

Dong, D.; Wei, X.; Hooper, J. B.; Pan, H.; Bedrov, D. “Role of Cationic Group on Structural and Dynamic Correlations in Hydrated Quaternary Ammonium-functionalized Poly(p-phenylene oxide)-based Anion Exchange Membranes” Phys. Chem. Chem. Phys. 2018, 20, 19350-19362.

Vatamanu J.; Borodin, O.; Bedrov D. “Application of Screening Functions as Cut-off Based Alternative to Ewald Summation in Molecular Dynamics Simulations Using Polarizable Force Fields” J. Chem. Theory & Computation 2018, 14, 768-783.

2017(Back to Top)

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. 2017, 44, 332-347.

Meidani, H.; Hooper, J.B.; Bedrov, D.; Kirby R.M.; "Calibration and ranking of coarse-grained models in molecular simulations using Bayesian formalism." Int. J. Uncertainty Quantification. 2017, 7, 99-115.

Vatamanu, J.; Bedrov, D.; Borodin, O.; "On the application of constant electrode potential simulation techniques in atomistic modeling of electric double layers" Mol. Simulation, 2017, 43, 838-849.

Gritton, C.; Guilkey, J.; Hooper, J.; Bedrov D.; Kirby, R.M.; Berzins, M.; "Using the material point method to model chemical/mechanical coupling in the deformation of a silicon anode" accepted Int. J. Num. Meth. Eng. 2017, 25, 045005.

Iakovlev, A.; Bedrov, D.; Müller, M.; "Molecular Dynamics Simulation of Alkylthiol Self-Assembled Monolayers on Liquid Mercury" Langmiur, 2017, 33, 744–754.

Dong, D.; Hooper, J.; Bedrov, D. “ Structural and Dynamical Properties of Tetra-Alkyl Ammonium Bromide Aqueous Solutions: A Molecular Dynamics Simulation Study using a Polarizable Force Field”, J. Phys. Chem. B, 2017, 121, 4853-4863.

Bedrov, D.; Borodin, O.; Hooper, J.B.; “Li+ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations” submitted to J. Phys. Chem. B.

Vatamanu, J.; Borodin, O.; Olguin, M.; Yushin, G.; Bedrov, D. “Charge storage at the nanoscale: understanding the trends from the molecular scale prospective” invited review in J. Mater. Chem. A. 2017, 5, 21049-21076.

2016(Back to Top)

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

Lesch, V.; Li, Z.; 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.

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.

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.

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.

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.

2015(Back to Top)

Li, Z.; Borodin, O.; Smith, G.D.; Bedrov, D. " Effect of Organic Solvents on Li+ Ion Solvation and Transport in Ionic Liquid Electrolytes: A Molecular Dynamics Simulation Study" J. Phys. Chem. B. 2015, 119, 3085-3096.

Bedrov, D.; Vatamanu, J.; Hu, Z.; "Ionic liquids at Charged Surfaces: Insight from Molecular Simulations" J. Non-Crystalline Solids, 2015, 407, 339-348.

Weismiller, M.R.; Junkermeier, C.E., Russo, M.F. Jr.; Salazar, M.R.; Bedrov, D.; Adri C. T. van Duin; "ReaxFF Molecular Dynamics Simulations of Intermediate Species in Dicyanamide Anion and Nitric Acid Hypergolic Combustion" Model. & Sim. Materials Sci. & Eng. in press.

Iakovlev, A.; Bedrov, D.; Muller, M.; " Surface Properties of Liquid Mercury: A Comparison of Density-dependent and Density-independent Force Fields" submitted to J. Phys. Chem. B.

Vatamanu, J.; Vatamanu, M.; Bedrov, D. "Non-Faradic energy storage by room temperature ionic liquids in nanoporous electrodes" ACS Nano, 2015, 9, 5999-6017.

Vatamanu, J.; Bedrov, D.; "Capacitive Energy Storage: Current and Future Challenges" J. Phys. Chem. Lett. 2015, 6, 3594-3609.

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.

 

2014(Back to Top)

Vatamanu, J.; Xing, L.; Li, W.; Bedrov, D.; "Influence of temperature on the capacitance of ionic liquid electrolytes on charged surfaces" Phys. Chem. Chem. Phys. 2014, 16, 5174-5182.

Borodin, O; Bedrov, D. "Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte" J. Phys. Chem. C 2014, 118, 18362-18371.

Hu, Z.; Vatamanu, J.; Borodin, O.; Bedrov, D. " A Comparative Study of Alkylimidazolium Room Temperature Ionic Liquids with FSI and TFSI Anions Near Charged Electrodes." Electrochimica Acta, 2014, 145, 40-52.

Schenkel, M. R.; Hooper, J.B.; Moran, M.J.; Robertson, L.A.; Bedrov, D.; Gin, D.L. " Effect of counter-ion on the thermotropic liquid crystal behavior of bis(alkyl)-tris(imidazolium salt) compounds" Liquid Crystals, 2014, 41, 1668-1685.

2013(Back to Top)

Xing, L.; Vatamanu, J.; Borodin, O.; Bedrov, D.; "On the Atomistic Nature of Capacitance Enhancement Generated by Ionic Liquid Electrolyte Confined in Subnanometer Pores" J. Phys. Chem. Lett. 2013, 4,132-140.

Hooper, J. B; Smith, G.D., Bedrov, D.; "Thermophysical Properties of Energetic Ionic Liquids/Nitric Acid Mixtures: Insights from Molecular Dynamics Simulations" J. Chem. Phys. 2013, 139, 104503.

Russo Jr, M.F.; Bedrov, D.; Singhai, S.; van Duin A.C.T. "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.

Hu, Z.; Vatamanu, J.; Borodin, O.; Bedrov, D.; "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.

Chen, D.; Porada, J.H.; Hooper, J.B.; Klittnick, A.; Shen, Y.; Korblova, E.; Bedrov, D.; Walba, D.M.; Glaser, M.A; Maclennan, J.E.; Clark, N.A.; "Chiral Heliconical Ground State of Nanoscale Pitch in a Nematic Liquid Crystal of Achiral Molecular Dimers" Proc. Nat. Acad. Sci. 2013, 110, 15931-15936.

Vatamanu, J.; Hu, Z.; Bedrov, D.; Perez, C.; Gogotsi, Y.; "Increasing Energy Storage in Electrochemical Capacitors with Ionic Liquid Electrolytes and Nanostructured Carbon Electrodes" J. Phys. Chem. Lett. 2013, 4, 2829–2837.

Wang, Y.; Xing, L.; Li, W.; Bedrov, D.; "Why Do Sulfone-Based Electrolytes Show Stability at High Voltages? Insight from Density Functional Theory" J. Phys. Chem. Lett. 2013, 4 3992-3999

2012(Back to Top)

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.

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.

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.

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.

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.

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, 12801-12809.

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 23871-23881.

Steinmuller, B.; Mueller, M.; Hambrecht, K.; Bedrov, D.; "Random Block Copolymers: Structure, dynamics and mechanical properties in the bulk and at selective substrates" Macromolecules 2012, 45, 9841-9853.

Xing, L.; Vatamanu, J.; Borodin, O.; Bedrov, D.; "On the Atomistic Nature of Capacitance Enhancement Generated by Ionic Liquid Electrolyte Confined in Subnanometer Pores" J. Phys. Chem. Lett. 2013, 4, 132-140.

2011(Back to Top)

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.

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.

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.

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.

2010(Back to Top)

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.

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.

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.

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.

2009(Back to Top)

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.

Xu. J.; Bedrov, D.; Smith G.D.; Glaser, M.A.; "A Molecular Dynamics Simulation Study of Spherical Nanoparticles in a Netogenic Matrix: Anchoring, Interactions and Phase Behavior" Phys. Rev. E 2009, 79, 011704.

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.

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.

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.

Smith, G.D.; Bedrov, D.; "Dispersing Nanoparticles in Polymer Matrix: Are Long, Dense Polymer Tethers Really Necessary?" Langmuir 2009, 25, 11239-11243.

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.

2008(Back to Top)

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.

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.

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.

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.

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.

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.

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.

2007(Back to Top)

Smith, G.D.; Bedrov, D.; "The Relationship between the - and -Relaxation Processes in Amorphous Polymers: Insight from Atomistic Molecular Dynamics Simulations of 1,4-Polybutadiene Melts and Blends" Highlight article in J. Polym. Sci. B: Polym. Phys. 2007, 45, 627-643.

Li, L.; Davande, H.; Bedrov, D.; Smith, G.D.; "A Molecular Dynamics Simulation Study of C60 Fullerenes inside a DMPC Lipid Bilayer" J. Phys. Chem. B. 2007, 111, 4067-4072.

Bedrov, D.; Borodin, O.; Hanson, B.; Smith, G.D. "Comment on "On the Accuracy of Force Fields Predicting the Physical Properties of Dimethylnitramine" J. Phys. Chem. B 2007, 111, 1900-1902.

Bedrov, D.; Smith, G.D.; Yoon, J.; "Structure and Interactions in Micellar Solutions: Molecular Simulations of Pluronic L64 Aqueous Solutions." Langmuir 2007, 23, 12032-12041.

Sewell, T.D.; Rasmussen, K.O.; Bedrov, D.; Smith, G.D.; Thompson, R.B. "Bi-directional Mapping Between Self-consistent Field Theory and Molecular Dynamics: Application to Immiscible Homopolymer Melts" J. Chem. Phys. 2007, 127, 144901(1-10).

Yin, F.; Bedrov, D.; Smith, G.D.; Kilbey II, S.M. "A Langevin Dynamics Simulation Study of the Tribology of Polymer Loop Brushes" J. Chem. Phys. 2007, 127, 084910.

2006(Back to Top)

Shenogin, S.; Keblinski, P.; Bedrov, D.; Smith, G.D.; "Thermal Relaxation Mechanism and Role of Chemical Functionalization in Fullerene Solutions", J. Chem. Phys. 2006, 124, 014702(1-7).

Smith, G.D.; Zhang, Y.; Yin, F.; Bedrov, D.; Dadmun, M.D.; Huang, Z.; "A Monte Carlo Simulation Study of the Kinetics of Brush Formation by Irreversible Adsorption of Telechelic Polymers onto a Solid Substrate" Langmuir 2006, 22, 664-675.

Smith G.D.; Bedrov, D.; "A Molecular Dynamics Simulation Study of the and Relaxation Processes in 1,4-Polybutadiene" J. Non-Crystal. Solids. 2006, 352, 4690-4695.

Bedrov, D.; Ayyagari, C.; Smith, G.D.; "Multiscale Modeling of Poly(ethylene oxide)-Poly(propylene oxide)-Poly(ethylene oxide) Triblock Copolymer Micelles in Aqueous Solution" J. Chem. Theory & Comput. 2006, 2, 598-606.

Li, L.; Bedrov, D.; Smith, G.D.; "Water-Induced Interactions between Carbon Nanoparticles" J. Phys. Chem. B 2006, 110, 10509-10513.

Kim, H.; Bedrov, D.; Smith, G.D., Magda, J.J.; "Molecular Dynamics Simulations of Top-Shaped Mesogenic Molecules in the Bulk and Unsupported Thin Films", J. Chem. Phys. 2006, 124, 124912(1-9).

Bedrov, D.; Smith G.D.; "A Molecular Dynamics Simulation Study of Poly(ethylene oxide) Brushes on Nonpolar Surface in Aqueous Solution" Langmuir 2006, 22, 6189-6194.

Bedrov, D.; Smith, G.D.; "A Molecular Dynamics Simulation Study of Segmental Relaxation Processes in Miscible Polymer Blends" Macromolecules 2006, 39, 8526-8535.

Paul, W.; Bedrov, D.; Smith, G.D.; "The Glass Transition in 1,4-polybutadiene: Mode-Coupling Theory Analysis of Molecular Dynamics Simulations Using a Chemically Realistic Model" Phys. Rev. E. 2006, 74, 021501.

Smith G.D.; Bedrov, D.; "Dynamics of a Poly(isoprene)/Poly(vinyl ethylene) Blend Revisited: Component Polymer Relaxation and Blend Behavior" Europ. Polymer J. 2006, 42, 3248-3256.

2005(Back to Top)

Li, L.; Bedrov, D.; Smith, G.D. "Repulsive Solvent-induced Interaction between C60 Fullerenes in Water" Phys. Rev. E. 2005, 71, 011502 (1-4).

Bedrov, D.; Smith, G.D. "A Molecular Dynamics Simulation Study of the - and -Relaxation Process in a Realistic Model Polymer" Phys. Rev. E., 2005, 71, 050801(R) (1-4).

Borodin, O.; Bedrov, D.; Smith, G.D.; Nairn, J.; Bardenhagen, S.; "Multiscale Modeling of Viscoelastic Properties of Polymer Nanocomposites", J. Polymer Sci.: Part B: Polymer Phys., 2005, 43, 1005-1013.

Bedrov, D.; Smith, G.D.; Li.L.; "A Molecular Dynamics Simulation Study of the Role of Evenly-spaced Poly(ethylene oxide) Tethers on the Aggregation of C60 Fullerenes in Water", Langmuir, 2005, 21, 5251-5255.

Kim, H.; Bedrov, D.; Smith, G.D.; S. Shenogin, P. Keblinski, "The Role of Attached Polymer Chains on the Vibrational Relaxation of a C60 Fullerene in Aqueous Solutions", Phys. Rev. B., 2005, 72, 085454(1-6).

Smith J.S.; Bedrov,D.; Smith, G.D.; "Thermodynamic and Conformational Changes Upon Stretching a Poly(dimethylsiloxane) Chain in the Melt", Macromolecules, 2005,38, 8101-8107.

Ayyagari, C.; Bedrov, D.; Smith, G.D.; "Equilibrium Sampling of Self-Associating Polymer Solutions: A Parallel Selective Tempering Approach", J. Chem. Phys. 2005, 123, 124912-124925.

Bedrov, D.; Smith G.D.; "A Molecular Dynamics Simulation Study of Relaxation Processes in the Dynamical Fast Component of Miscible Polymer Blends" Macromolecules 2005, 38, 10314-10319.

Li, L.; Bedrov, D.; Smith, G.D.; "A Molecular Dynamics Simulation Study of Solvent-Induced Repulsion between C60 Fullerenes in Water" J. Chem. Phys. 2005, 123, 204504(1-7).

2004(Back to Top)

Bedrov, D.; Smith G.D.; Douglas, J.F. "Structural and Dynamic Heterogeneity in a Telechelic Polymer Solution" Polymer 2004, 45, 3961-3966.

Ayyagari, C.; Bedrov, D.; Smith, G.D. "A Molecular Dynamics Simulation Study of The Influence of Free Surfaces on the Morphology of Self-Associating Polymers" Polymer 2004, 45, 4549-4558.

Bedrov, D.; Smith, G.D.; Paul, W. "On the 'Anomalous' Pressure Dependence of the Structure Factor in 1,4-Polybutadiene Melts. A Molecular Dynamics Simulation Study" Phys. Rev. E. 2004, 70, 011804(1-4).

He, Y.; Lutz, T.R.; Ediger, M.D.; Ayyagari, C.; Bedrov, D.; Smith, G.D. "NMR Experiments and Molecular Dynamics Simulations of the Segmental Dynamics of Polystyrene" Macromolecules, 2004, 37, 5032-5039.

Smith, G.D.; Bedrov, D.; Paul, W. "A Molecular Dynamics Simulation Study of the -relaxation in a 1,4-polybutadiene Melt as Probed by the Coherent Dynamic Structure Factor" J. Chem. Phys. 2004, 121, 4961-4967.

2003(Back to Top)

Bedrov, D.; Smith G.D. "The Role of Local Conformations in the Stretching of a Poly(ethylene oxide) Chain in Solutions" J. Chem. Phys. 2003, 118, 6656-6663.

Sewell, T.D.; Menikoff, R.; Bedrov, D.; Smith G.D. " A Molecular Dynamics Simulation Study of Elastic Properties of HMX" J. Chem. Phys. 2003, 119, 7417-7426.

Smith, G.D.; Bedrov D. " On the Role of Enthalpy, Entropy and Hydrogen Bonding in the LCST Behavior of Poly(ethylene oxide)/Water Solutions" J. Phys. Chem. B. 2003, 107, 3095-3097.

Smith, J.S.; Bedrov, D.; Smith, G.D. "A Molecular Dynamics Simulation Study of Nanoparticle Interactions in Model Polymer-Nanoparticle Composites" Composites Sci. & Techn. 2003, 63, 1599-1605.

Smith, G.D.; Bedrov, D.; Byutner, O.; Borodin, O.; Sewell, T.D., Ayyagari, C. "A Quantum Chemistry Based Potential for Poly(ester urethane)" J. Phys. Chem. A 2003, 107, 7552-7560.

Smith, G.D.; Bedrov, D.; Borodin, O. "Structural Relaxation and Dynamic Heterogeneity in a Polymer Melt at Attractive Surfaces" Phys. Rev. Lett. 2003, 90, 226103-(1-4).

Bedrov, D.; Smith, G.D., Smith, J.S. " Matrix-induced Nanoparticle Interactions in Polymer Melts. A Molecular Dynamics Simulation Study" J. Chem. Phys. 2003, 119, 10438-10447.

McCabe C.; Bedrov, D., Borodin, O.; Smith, G.D.; Cummings, P.T. "Transport Properties of Perfluoroalkanes Using Molecular Dynamics Simulations: Comparison of United and Explicit Atom Models" Ind. & Eng. Chem. Res. 2003, 42, 6956-6961.

2002(Back to Top)

Borodin, O.; Trow, F.; Bedrov, D., Smith, G.D. " Temperature Dependence of Water Dynamics in Poly(ethylene oxide)/Water Solutions from Molecular Dynamics Simulations and Quasielastic Neutron Scattering" J. Phys. Chem. B. 2002, 106, 5184-5193.

Bedrov, D.; Smith, G.D.; Freed, K.F., Dudowicz, J. "A Comparison of Self-Assembly in Lattice and Off-Lattice Model Amphiphile Solutions" J. Chem. Phys. 2002, 116, 4765-4768.

Borodin, O.; Bedrov, D.; Smith, G.D. "Composition Dependence of Water Dynamics in Poly(ethylene oxide) Aqueous Solutions from Molecular Dynamics Simulation" J. Phys. Chem. B 2002, 106, 5194-5199.

Borodin, O.; Bedrov, D.; Smith, G.D. "A Molecular Dynamics Simulation Study of Dielectric Relaxation in Aqueous Poly(ethylene oxide) Solutions" Macromolecules 2002, 35, 2410-2412.

Smith, G.D.; Bedrov, D. "A Molecular Dynamics Simulation Study of the Influence of Hydrogen Bonding and Polar Interactions on the Hydration and Conformations of a Poly(ethylene oxide) Oligomer in Dilute Aqueous Solution" Macromolecules 2002, 35, 5712-5719.

Bedrov, D.; Ayyagari, C., Smith, G.D.; Sewell, T.D. " Molecular Dynamics Simulations of HMX Crystal Polymorphs Using A Flexible Molecule Force Field" J. CAMD 2002, 8, 77-85.

Bedrov, D.; Smith, G.D.; Douglas, J.F. "Influence of Self-assembly on Dynamical and Viscoelastic Properties of Telechelic Polymer Solutions" Europhys. Lett. 2002, 59, 384-390.

Smith, G.D.; Bedrov, D.; Li, L.; Byutner, O. "A Molecular Dynamics Simulation Study of the Viscoelastic Properties of Polymer Nanocomposites" J. Chem. Phys. 2002, 117, 9478-9489.

Tian, P.; Bedrov, D.; Smith, G.D., Glaser, M.; Maclennan, J.E. " A Molecular Dynamics Simulation Study of the Switching Dynamics of a Nematic Liquid Crystal Under an Applied Electric Field" J. Chem. Phys. 2002, 117, 9452-9459.

Borodin, O.; Smith, G.D.; Bedrov.D. "A Quantum Chemistry Based Force Field for Perfluoroalkanes and Poly(tetrafluoroethylene)" J. Phys. Chem. B 2002 , 106, 9912-9922.

Smith, G.D.; Borodin, O.; Bedrov, D. "A Revised Quantum Chemistry Based Potential for Poly(ethylene oxide) and Its Oligomers in Aqueous Solution", J. Comp. Chem. 2002, 23, 1480-1488.

2001(Back to Top)

McCabe, C.; Bedrov, D.; Smith, G.D.; Cummings, P.T. "Discriminating Between Correlations of Experimental Viscosity Data Using Molecular Dynamics Simulations" Ind. & Eng. Chem. Res. 2001, 40, 473-475.

Smith, G.D.; Bedrov, D.; "A Molecular Dynamics Simulation Study of the Influence of Conformation on the Solvation Thermodynamics of 1,2-Dimethoxyethane and 1,2-Dimethoxypropane in Aqueous Solution" J. Phys. Chem. A 2001, 105, 1283-1287.

Smith, G.D.; Borodin, O.; Bedrov, D.; Paul, W.; Qiu, X.H.; Ediger, M.D.; "13C NMR Spin-Lattice Relaxation and Conformational Dynamics in a 1,4-Polybutadiene Melt" Macromolecules 2001, 34, 5192-5199.

Borodin, O.; Bell, R.L.; Li, Y.; Bedrov, D.; Smith, G.D.; "Polarizable and Nonpolarizable Potentials for K+ Cation in Water", Chem. Phys. Lett. 2001, 336, 292-302.

Borodin, O.; Bedrov, D.; Smith G.D. "A Molecular Dynamics Simulation Study of Polymer Dynamics in Aqueous Poly(ethylene oxide) Solutions" Macromolecules 2001, 34, 5687-5693.

Bedrov, D.; Smith, G.D. "Exploration of Conformational Phase Space in Polymer Melts: A Comparison of Parallel Tempering and Conventional Molecular Dynamics Simulations" J. Chem. Phys. 2001, 115, 1121-1124.

Mendez S.; Curro, J.G.; Putz, M.; Bedrov, D., Smith G.D. "An Integral Equation Theory for Polymer Solutions: Explicit Inclusion of the Solvent Molecules" J. Chem. Phys. 2001, 115, 5669-5678.

Tian, P.; Bedrov, D.; Smith, G.D.; Glaser, M. "A Molecular Dynamics Simulation Study of the Phase Behavior of an Ensemble of Rigid Bead-Necklace Molecules" J. Chem. Phys. 2001, 115, 9055-9064.

2000(Back to Top)

Ayyagari, C., Bedrov, D.; Smith, G.D. "The Structure of Atactic Polystyrene: A Molecular Dynamics Study", Macromolecules, 2000, 33, 6194-6199.

Bedrov, D., Smith, G.D.; Sewell, T. "Temperature Dependent Shear Viscosity Coefficient of HMX. A Molecular Dynamics Simulation Study", J. Chem. Phys.,2000, 112, 7203-7208.

Bedrov, D.; Smith, G.D. "Thermal Conductivity of Molecular Fluids from Molecular Dynamics Simulations: Application of a New Imposed-Flux Method", J. Chem. Phys. 2000, 113, 8080-8084.

Bedrov, D., Borodin, O.; Smith, G.D.; Trouw, F.; Mayne, C. "Simulation and IQNS Studies of Molecular Dynamics in Aqueous Solutions of 1,2-Dimethoxyethane.", J. Phys. Chem. B 2000, 104, 5151-5154.

Bedrov, D., Smith, G.D., Sewell, T.D.; "The Thermal Conductivity of Liquid Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) from Molecular Dynamics Simulations" Chem. Phys. Lett., 2000, 324, 64.

Smith, G.D., Bedrov, D., Borodin, O., "Conformations and Chain Dimensions of Poly(ethylene oxide) in Aqueous Solution: A Molecular Dynamics Simulation Study" J. Am. Chem. Soc. 2000, 122, 9548-9549.

Smith, G.D., Bedrov, D., Borodin, O., "A Molecular Dynamics Simulation Study of Hydrogen Bonding in Aqueous Poly(ethylene oxide) Solutions" Phys. Rev. Lett. 2000, 85, 5583-5586.

Trouw, F., Bedrov, D., Borodin, O., Smith, G.D., "Diffusion in Aqueous Solutions of 1,2-Dimethoxyethane: Comparison of Molecular Dynamics Simulations and Quasielastic Neutron Scattering" Chem. Phys. 2000, 261, 137-148.

1999(Back to Top)

Smith, G.D.; Bharadwaj, R.L.; Bedrov, D.; Ayyagari, C. " Quantum Chemistry Based Force Field for Simulations of Dimethylnitramine", J. Phys. Chem. B, 1999, 103, 705-713.

Bedrov, D.; Smith, G.D. "Molecular Dynamics Simulation of 1,2-Dimethoxyethane in Aqueous Solution. Influence of Water Potential." J. Phys. Chem. B, 1999, 103, 3791-3796.

Bedrov, D.; Smith, G.D. "Molecular Dynamics Simulations of 1,2-Dimethoxypropane and 1,2-Dimethoxyethane in Aqueous Solution." J. Phys. Chem. B, 1999, 103, 10001-10006.

1998(Back to Top)

Bedrov, D.; Pekny, M.; Smith, G.D. "Quantum-Chemistry-Based Force Field for 1,2-Dimethoxyethane and Poly(ethylene oxide) in Aqueous Solution", J. Phys. Chem. B, 1998, 102, 996-1001.

Bedrov, D.; Borodin, O.; Smith, G.D. "Molecular Dynamics Simulations of 1,2-Dimethoxyethane/Water Solutions. 1. Conformational and structural Properties", J. Phys. Chem. B, 1998, 102, 5683-5690.

Bedrov, D.; Borodin, O.; Smith, G.D. "Molecular Dynamics Simulations of 1,2- Dimethoxyethane/Water Solutions. 2. Dynamical Properties", J. Phys. Chem. B, 1998, 102, 9565-9570.

Rogankov, V.B.; Bedrov, D.; Borodin, O.; Artemenko, S.V; Aftandilyants, M.S.; Terzey, E.D. "Description of Thermodynamic Properties of Liquids over Wide Ranges of Pressure and Temperatures." Fluid Phase Equilibria, 1998, 146, 63-72.

Bedrov, D.; Smith, G.D. "Anomalous Conformational Behavior of Poly(ethylene oxide) Oligomers in Aqueous Solutions. A Molecular Dynamics Simulation Study." J. Chem. Phys., 1998, 109, 8118-8123.

Smith, G.D.; Borodin, O.; Bedrov, D. "Quantum Chemistry Based Force Field for Simulations of Poly(propylene oxide) and Oligomers", J. Phys. Chem. A, 1998, 102, 10318-10323.

 

Book Chapters(Back to Top)

Bedrov, D.; Smith, G.D.; Sewell, T.D. “Thermodynamics and Mechanical Properties of HMX from Atomistic Simulations” Chapter 10. in Theoretical and Computational Chemistry, Vol. 12. Energetic Materials: Decomposition, Crystal and Molecular Properties, Eds. P.A. Politzer and J.S. Murray, Elsevier, 2003.