Scientific Research: Publications

Below is a list of WMI publications involving utilization of WMI-MD® and APPLE&P®

Influence of Poly(ethylene oxide) Brushes on the Rheological Properties of MgO Colloidal Suspensions in Water, European Polymer Journal, 46 (2010), pp. 2129-2137.

A Comparison of Fluoroalkyl-Derivatized Imidazolium/TFSI and Alkyl-Derivatized Imidazolium/TFSI Ionic Liquids: A Molecular Dynamics Simulation Study, Phys. Chem. Chem. Phys., 12, 7064-7076, 2010.

Thermodynamic, Dynamic, and Structural Properties of Ionic Liquids Comprised of 1-Butyl-3-methylimidazolium Cation and Nitrate, Azide, or Dicyanamide AnionsJ. Phys. Chem. B,  114, 12802–12810, 2010.

Molecular Dynamics Simulation and Pulsed-Field Gradient NMR Studies of Bis(fluorosulfonyl)imide (FSI) and Bis[(trifluoromethyl)sulfonyl]imide (TFSI)-Based Ionic Liquids, J. Phys. Chem. B, 114, 6786–6798, 2010.

Molecular Dynamics Simulations of N,N,N,N-tetramethylammonium Dicyanamide Plastic Crystal and Liquid Using a Polarizable Force FieldPhys. Chem. Chem. Phys., 12, 4635, 2010.

Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations, J. Phys. Chem. B, 114, 4984, 2010.

A molecular dynamics simulation study of crystalline 1, 3, 5-triamino-2, 4, 6-trinitrobenzene as a function of pressure and temperature, J. Chem. Phys. 131,224703, 2009

Relation between Heat of Vaporization, Ion Transport, Molar Volume, and Cation-Anion Binding Energy for Ionic Liquids, J. Phys. Chem. B, 133 (36), 12353-12357, 2009.

A Molecular Dynamics Simulation Study of the Pressure-Volume-Temperature Behavior of Polymer Under High Pressure, J. Chem. Phys. 130, 144904, 2009.

Viscosity of a Room Temperature Ionic Liquids: Predictions from Nonequilibrium and Equilibrium Molecular Dynamics Simulations, J. Phys. Chem. B, 113, 4771-4774, 2009.

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids, J. Phys. Chem. B, 113 (33), 11463–11478, 2009.

Polarizable and Nonpolarizable Force Fields for Alkyl Nitrates, J. Phys. Chem. B, 112 , 734 -742, 2008.

Interfacial Properties of Semifluorinated Alkane Diblock Copolymers, J. Chem. Phys. 128, 214903, 2008.

A Comparison of Ether- and Alkyl-Derivatized Imidazolium-Based Room-Temperature Ionic Liquids: A Moecular Dynamics Simulations StudyPhys. Chem. Chem. Phys. 10, 6301-6312, 2008.