Grant D. Smith

Research interests

Publications

• Li + Solvation and Transport Properties in Ionic Liquid/Lithium Salt Mixtures: A Molecular Dynamics Simulation Study

  The Journal of Physical Chemistry B · 2012 · https://doi.org/10.1021/jp3052246

• Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

  The Journal of Physical Chemistry A · 2012 · https://doi.org/10.1021/jp210345b

• Molecular Dynamics Simulation Study of the Interfacial Structure and Differential Capacitance of Alkylimidazolium Bis(trifluoromethanesulfonyl)imide [Cnmim][TFSI] Ionic Liquids at Graphite Electrodes

  The Journal of Physical Chemistry C · 2012 · https://doi.org/10.1021/jp301399b

• Molecular Simulations of the Electric Double Layer Structure, Differential Capacitance, and Charging Kinetics for N-Methyl-N-propylpyrrolidinium Bis(fluorosulfonyl)imide at Graphite Electrodes

  The Journal of Physical Chemistry B · 2011 · https://doi.org/10.1021/jp2001207

• Density Functional Theory Study of the Role of Anions on the Oxidative Decomposition Reaction of Propylene Carbonate

  The Journal of Physical Chemistry A · 2011 · https://doi.org/10.1021/jp206153n

• On the Influence of Surface Topography on the Electric Double Layer Structure and Differential Capacitance of Graphite/Ionic Liquid Interfaces

  The Journal of Physical Chemistry Letters · 2011 · https://doi.org/10.1021/jz200879a

• Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF6 Electrolyte near Graphite Surface as a Function of Electrode Potential

  The Journal of Physical Chemistry C · 2011 · https://doi.org/10.1021/jp2101539

• Molecular Dynamics Simulation and Pulsed-Field Gradient NMR Studies of Bis(fluorosulfonyl)imide (FSI) and Bis[(trifluoromethyl)sulfonyl]imide (TFSI)-Based Ionic Liquids

  The Journal of Physical Chemistry B · 2010 · https://doi.org/10.1021/jp911950q

• Molecular Insights into the Potential and Temperature Dependences of the Differential Capacitance of a Room-Temperature Ionic Liquid at Graphite Electrodes

  Journal of the American Chemical Society · 2010 · https://doi.org/10.1021/ja104273r

• Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6

  The Journal of Physical Chemistry B · 2009 · https://doi.org/10.1021/jp809614h

• Effect of Ion Distribution on Conductivity of Block Copolymer Electrolytes

  Nano Letters · 2009 · https://doi.org/10.1021/nl900091n

• Passive Transport of C60 Fullerenes through a Lipid Membrane: A Molecular Dynamics Simulation Study

  The Journal of Physical Chemistry B · 2008 · https://doi.org/10.1021/jp075149c

• Mechanism of Ion Transport in Amorphous Poly(ethylene oxide)/LiTFSI from Molecular Dynamics Simulations

  Macromolecules · 2006 · https://doi.org/10.1021/ma052277v

• Li + Cation Environment, Transport, and Mechanical Properties of the LiTFSI Doped N -Methyl- N -alkylpyrrolidinium + TFSI - Ionic Liquids

  The Journal of Physical Chemistry B · 2006 · 10.1021/jp061930t

• LiTFSI Structure and Transport in Ethylene Carbonate from Molecular Dynamics Simulations

  The Journal of Physical Chemistry B · 2006 · https://doi.org/10.1021/jp056249q

• Structure and Dynamics of N-Methyl-N-propylpyrrolidinium Bis(trifluoromethanesulfonyl)imide Ionic Liquid from Molecular Dynamics Simulations

  The Journal of Physical Chemistry B · 2006 · https://doi.org/10.1021/jp061593o

• Structure and dynamics of amorphous polymers: computer simulations compared to experiment and theory

  Reports on Progress in Physics · 2004 · https://doi.org/10.1088/0034-4885/67/7/r03

• A molecular dynamics simulation study of elastic properties of HMX

  The Journal of Chemical Physics · 2003 · https://doi.org/10.1063/1.1599273

• A molecular dynamics simulation study of the viscoelastic properties of polymer nanocomposites

  The Journal of Chemical Physics · 2002 · https://doi.org/10.1063/1.1516589

• Crosslinked polydimethylsiloxane exposed to oxygen plasma studied by neutron reflectometry and other surface specific techniques

  Polymer · 2000 · https://doi.org/10.1016/s0032-3861(00)00039-2

• Quantum Chemistry Based Force Field for Simulations of HMX

  The Journal of Physical Chemistry B · 1999 · https://doi.org/10.1021/jp984599p

• Chain Motion in an Unentangled Polyethylene Melt: A Critical Test of the Rouse Model by Molecular Dynamics Simulations and Neutron Spin Echo Spectroscopy

  Physical Review Letters · 1998 · https://doi.org/10.1103/physrevlett.80.2346

• Conformations and Structures of Poly(oxyethylene) Melts from Molecular Dynamics Simulations and Small-Angle Neutron Scattering Experiments

  Macromolecules · 1996 · https://doi.org/10.1021/ma951621t

• A quantum chemistry study of benzene dimer

  The Journal of Chemical Physics · 1996 · https://doi.org/10.1063/1.472140

• An optimized united atom model for simulations of polymethylene melts

  The Journal of Chemical Physics · 1995 · https://doi.org/10.1063/1.469740

Current projects

No projects listed.