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Thomas D. Sewell

Jobs

The Sewell Group in the Department of Chemistry at The University of Missouri-Columbia has an immediate opening for a Postdoctoral Research Associate in the area of electronic structure, dynamics, and spectroscopy of organic molecular crystals. The focus of the research is development of theoretical and computational methods for accurate predictions of THz spectra in pure and defective organic molecular crystals and the development of molecular dynamics methods for simulating the thermo-mechano-chemical response of those materials when subjected to intense THz radiation. Demonstrated experience with theoretical methods development in one or both of the emphasis areas is required, as is experience with MPI-based parallel code development in F90 or C++. Interested applicants should submit, via e-mail to sewellt@missouri.edu, a full CV that includes contact information for three references; include the words “Sewell Postdoc #2” in the subject line of the e-mail.

  Research

Simulation and Theory of Molecular and Polymeric Materials

  • Atomic, mesoscopic, and scale-bridging simulations and theory of organic molecular materials, polymers, and nano/mesoscale composites.>
  • Development and implementation of methods for reliable predictions of condensed phase physical properties (mechanical/thermal), processes (kinetics and thermodynamics of phase transitions), and chemical reactivity (chemically reactive fluid flow).
  • Material response under isentropic or shock wave loading.
  • Formulation and parameterization of potential-energy functions suitable for calculations under thermodynamic extremes.
  • Theoretical and computational chemical dynamics of complicated molecular and condensed phase systems, classical, semiclassical, and electronic structure tools.

  Recent Representative Publications

  1. Electromagnetically-induced localized ignition in secondary high explosives, W. Lee Perry, Thomas D. Sewell, Brian C. Glover, and Dana M. Dattelbaum, Journal of Applied Physics 104, 094906 (2008).
  2. A density functional method for calculating vibrational lineshifts in diatomics, Joshua D. Coe, Thomas D. Sewell, M. Sam Shaw, and Edward M. Kober, Chemical Physics Letters 464, 265 (2008).
  3. First-principles calculations of vibrational normal modes in polyatomic materials with translational symmetry: application to PETN molecular crystal, Kirill Velizhanin, Svetlana Killina, Thomas D. Sewell, and Andrei Piryatinski, Journal of Physical Chemistry B 112, 13252 (2008).
  4. Shock-induced shear bands in an energetic molecular crystal: Application of shock front absorbing boundary conditions to molecular dynamics simulations, Marc J. Cawkwell, Thomas D. Sewell, Lianqing Zheng, and Donald L. Thompson, Phys. Rev. B 78, 014107 (2008).
  5. Polarizable and non-polarizable force fields for alkyl nitrates, Oleg Borodin, Grant D. Smith, Dmitry Bedrov, and Thomas D. Sewell, Journal of Physical Chemistry Part B 112, 734 (2008).
  6. Molecular dynamics simulations of shock waves using the absorbing boundary condition: a case study of methane, Alexey V. Bolesta, Lianqing Zheng, Donald L. Thompson, and Thomas D. Sewell, Physical Review B 76, 224108 (2007).
  7. Bi-directional mapping between self-consistent field theory and molecular dynamics: Application to immiscible homopolymer blends, Thomas D. Sewell, Kim O. Rasmussen, Dmitry Bedrov, Grant D. Smith, and Russell B. Thompson, Journal of Chemical Physics 127, 144901 (2007).
  8. Atomic-level view of inelastic deformation in a shock loaded molecular crystal, Eugenio Jaramillo, Thomas D. Sewell, and Alejandro Strachan, Physical Review B 76, 064112 (2007).
  9. Simulations of anharmonic vibrational couplings in anthracene and pentaerythritol tetranitrate (PETN), Andrei Piryatinski, Sergei Tretiak, Thomas D. Sewell, and Shawn D. McGrane, Physical Review B 75, 214306 (2007).
  10. Modeling non-equlibrium morphologies in specific polymeric materials, P.M. Welch, Kim O. Rasmussen, Shirish M. Chitanvis, Turab Lookman, and Thomas D. Sewell, Journal of Polymer Science, Part B: Polymer Physics 44, 2605 (2006).
  11. Quantum chemistry-based force field for simulations of energetic dinitro compounds, Hemali Davande, Oleg Borodin, Grant D. Smith, and Thomas D. Sewell, Journal of Energetic Materials 23, 205 (2005).
  12. All-Electron Density-Functional Studies of Hydrostatic Compression of Pentaerythritol Tetranitrate (PETN), Chee Kwan Gan, Thomas D. Sewell, and Matt Challacombe, Physical Review B 69, 035116 (2004).
  13. A Molecular Dynamics Simulation Study of Elastic Properties of HMX, Thomas D. Sewell, Ralph Menikoff, Dmitry Bedrov, and Grant D. Smith, Journal of Chemical Physics 119, 7417 (2003).
  14. Constituent Properties Needed for Mesoscale Simulations of HMX, Ralph Menikoff and Thomas D. Sewell, Combustion Theory and Modeling 6, 103 (2002)
Thomas D. Sewell

Associate Professor

204 Schlundt Hall
Tel: 573-882-7725
email: sewellt@missouri.edu

Research

Publications

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