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Thomas D. Sewell

  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

Strategies for non-uniform sampling of molecular dynamics phase space trajectories of relaxation phenomena, Matthew P. Kroonblawd and Thomas D. Sewell (submitted, Computer Physics Communications).

Anisotropy in surface-initiated melting of the triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): A molecular dynamics study, Nithin Mathew, Thomas D. Sewell, and Donald L. Thompson (submitted, Journal of Chemical Physics).

Hydrogen bonding and proton transfer in ammonium nitrate complexes: Ab initio predictions, Jeffrey D. Veals, Thomas D. Sewell, and Donald L. Thompson (submitted, Journal of Physical Chemistry Part A).

Obtaining the Hessian from the force covariance matrix: Application to crystalline explosives PETN and RDX, Andrey Pereverzev and Thomas D. Sewell (submitted, Journal of Chemical Physics).

On statistical mechanics of small systems: Accurate analytical equation of state for confined fluids, Mehrdad Khanpour, Luis A. Rivera-Rivera, and Thomas D. Sewell, Physics and Chemistry of Liquids. Published online Feb. 2015; DOI 10.1080/00319104.2015.1006631.

Generalised stacking fault energies in the basal plane of triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), Nithin Mathew and Thomas D. Sewell, Philos. Mag. 95, 424 (2015).

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath, Luis A. Rivera-Rivera, Albert F. Wagner, Thomas D. Sewell, and Donald L. Thompson, J. Chem. Phys. 142, 014313 (2015).

Effects of copper nanoparticle inclusions on pressure-induced fluid-polynanocrystalline transitions in krypton, Zhen Chen, Shan Jiang, Thomas D. Sewell, Yong Gan, Suleiman Y. Oloriegbe, and Donald L. Thompson, J. Appl. Phys. 116, 233506 (2014).

Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals, Matthew P. Kroonblawd and Thomas D. Sewell, J. Chem. Phys. 141, 184501 (2014).

Calculation of anharmonic couplings and THz linewidths in crystalline PETN, Andrey Pereverzev, Thomas D. Sewell, and Donald L. Thompson, J. Chem. Phys. 140, 104508 (2014).

A particle-based multiscale simulation procedure within the Material Point Method framework, Zhen Chen, Shan Jiang, Yong Gan, Hantao Liu, and Thomas D. Sewell, Computational Particle Mechanics 1, 147 (2014).

A molecular dynamics study of the relaxation of an excited molecule in crystalline nitromethane, L. A. Rivera-Rivera, Thomas D. Sewell, and Donald L. Thompson, Chem. Phys. Lett. 608, 120 (2014).

Molecular dynamics simulations of shock waves in hydroxyl-terminated polybutadiene melts: Mechanical and structural responses, Markus G. Fröhlich, Thomas D. Sewell, and Donald L. Thompson, J. Chem. Phys. 140, 024902 (2014).

Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), Matthew P. Kroonblawd and Thomas D. Sewell, J. Chem. Phys. 139, 074503 (2013).

Molecular dynamics simulations of shock waves in cis-1,4-polybutadiene melts, Lan He, Thomas D. Sewell, and Donald L. Thompson, J. Appl. Phys. 114, 163517 (2013).

Molecular dynamics study of the pressure-dependent terahertz infrared absorption spectrum of α- and γ-RDX, A. Pereverzev, Thomas D. Sewell, and Donald L. Thompson, J. Chem. Phys. 139, 044108 (2013).

Pivot Algorithm and Push-off Method for Efficient System Generation of All-Atom Polymer Melts: Application to Hydroxyl-Terminated Polybutadiene, Markus G. Fröhlich and Thomas D. Sewell, Macromolecular Theory and Simulations 22, 344-353 (2013).

Post-shock relaxation in crystalline nitromethane, Luis A. Rivera-Rivera, Thomas D. Sewell, and Donald L. Thompson, J. Chem. Phys. 138, 084512 (2013).

A multiscale material point method for impact simulation, Zhen Chen, Yilong Han, Shan Jiang, Yong Gan, and Thomas D. Sewell, Theor. Applied Mechanics Letters 2, 051003 (2012).

Size effects on the wave propagation and deformation pattern in copper nanobars under symmetric longitudinal impact loading, Shan Jiang, Zhen Chen, Yong Gan, Suleiman Y. Oloriegbe, Thomas D. Sewell, and Donald L. Thompson, Journal of Physics D: Applied Physics 45, 475305 (2012).

Size effects on the impact response of copper nanobeams, Zhen Chen, Shan Jiang, Yong Gan, Suleiman Y. Oloriegbe, Thomas D. Sewell, and Donald L. Thompson, J. Appl. Phys. 111, 113512 (2012).

Molecular dynamics simulations of shock waves in oriented nitromethane single crystals: Plane-specific effects, Lan He, Thomas D. Sewell, and Donald L. Thompson, J. Chem. Phys. 136, 034501 (2012).

Shock-Induced Inelastic deformation in oriented Pentaerythritol Tetranitrate (Invited article), Reilly M. Eason and Thomas D. Sewell, J. Phys. Chem. C 116, 2226 (2012).

Simulations of deformation processes in energetic materials (Invited book chapter), Richard H. B. Bouma, Antoine E. D. M. van der Heijden, Thomas D. Sewell, and Donald L. Thompson, in “Numerical Simulations of Physical and Engineering Processes”, J. Awrejcewicz Ed. (InTech Open Access, Rijeka, Croatia, 2011). pp. 17-58.

Terahertz spectrum and normal-mode relaxation in pentaerythritol tetranitrate: Pressure effects between 0 and 3 GPa, Andrey Pereverzev and Thomas D. Sewell, Chem. Phys. Lett. 515, 32 (2011).

Terahertz spectrum and normal-mode relaxation in pentaerythritol tetranitrate: Effect of changes in bond-stretching force field terms, Andrey Pereverzev and Thomas D. Sewell, J. Chem. Phys. 134, 224502 (2011).

Molecular dynamics simulations of shock waves in oriented nitromethane single crystals, Lan He, Thomas D. Sewell, and Donald L. Thompson, J. Chem. Phys. 134, 124506 (2011).

Terahertz normal mode relaxation in pentaerythritol tetranitrate, Andrey Pereverzev and Thomas D. Sewell, J. Chem. Phys. 134, 014513 (2011).

Anomalous hardening under shock compression in (021)-oriented cyclotrimethylene trinitramine single crystals, Kyle J. Ramos, Daniel E. Hooks, Thomas D. Sewell, and Marc J. Cawkwell, J. Appl. Phys. 108, 066105 (2010).

A Molecular Dynamics Study of Classical Vibrational Spectra in Hydrostatically Compressed Crystalline Nitromethane, Ali Siavosh-Haghighi, Richard Dawes, Thomas D. Sewell, and Donald L. Thompson, J. Phys. Chem. B, 114, 17177 (2010).

Molecular dynamics study of the crystallization of nitromethane from the melt, Ali Siavosh-Haghighi, Thomas D. Sewell, and Donald L. Thompson, J. Chem. Phys. 133, 194501 (2010).

Homogeneous dislocation nucleation in cyclotrimethylene trinitramine (RDX) under shock loading, Marc J. Cawkwell, Kyle J. Ramos, and Daniel E. Hooks, and Thomas D. Sewell, J. Appl. Phys. 107, 063512 (2010).

A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as a function of pressure and temperature, Dmitry Bedrov, Oleg Borodin, Grant D. Smith, and Thomas D. Sewell, Lewis L. Stevens, and Dana M. Dattelbaum, J. Chem. Phys. 131, 224703 (2009).

Shock-induced melting of (100)-oriented Nitromethane: Energy partitioning and vibrational mode heating, Richard Dawes, Ali Siavosh-Haghighi, Thomas D. Sewell, and Donald L. Thompson, Journal of Chemical Physics 131, 224513 (2009).

Shock-induced melting of (100)-oriented Nitromethane: Structural relaxation, Ali Siavosh-Haghighi, Richard Dawes, Thomas D. Sewell, and Donald L. Thompson, J. Chem. Phys. 131, 064503 (2009).

Shock-induced transformations in crystalline RDX: A constant-stress Hugoniostat molecular dynamics simulation study, Dmitry Bedrov, Justin B. Hooper, Grant D. Smith, and Thomas D. Sewell, J. Chem. Phys. 131, 034712 (2009).

Nested Markov chain Monte Carlo sampling of a density functional theory potential: Equilibrium thermodynamics of dense fluid nitrogen, Joshua D. Coe, Thomas D. Sewell, and M. Sam Shaw, J. Chem. Phys. 131, 074105 (2009).

Optimal sampling efficiency in Monte Carlo simulation with an approximate potential, Joshua D. Coe, Thomas D. Sewell, and M. Sam Shaw, J. Chem. Phys. 130, 164104 (2009).

Interpolating moving least-squares methods for fitting potential energy surfaces: Using classical trajectories to explore configuration space, Richard Dawes, Alessio Passalacqua, Albert F. Wagner, Thomas D. Sewell, Michael Minkoff, and Donald L. Thompson, J. Chem. Phys. 130, 144107 (2009).

Electromagnetically-induced localized ignition in secondary high explosives, W. Lee Perry, Thomas D. Sewell, Brian C. Glover, and Dana M. Dattelbaum, J. Appl. Phys. 104, 094906 (2008).

A density functional method for calculating vibrational lineshifts in diatomics, Joshua D. Coe, Thomas D. Sewell, M. Sam Shaw, and Edward M. Kober, Chem. Phys. Lett. 464, 265 (2008).

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, J. Phys. Chem. B 112, 13252 (2008).

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).

Polarizable and non-polarizable force fields for alkyl nitrates, Oleg Borodin, Grant D. Smith, Dmitry Bedrov, and Thomas D. Sewell, J. Phys. Chem. B 112, 734 (2008).

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, Phys. Rev. B 76, 224108 (2007).

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, J. Chem. Phys. 127, 144901 (2007).

Atomic-level view of inelastic deformation in a shock loaded molecular crystal, Eugenio Jaramillo, Thomas D. Sewell, and Alejandro Strachan, Phys. Rev. B 76, 064112 (2007).

Simulations of anharmonic vibrational couplings in anthracene and pentaerythritol tetranitrate (PETN), Andrei Piryatinski, Sergei Tretiak, Thomas D. Sewell, and Shawn D. McGrane, Phys. Rev. B 75, 214306 (2007).

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).

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).

All-Electron Density-Functional Studies of Hydrostatic Compression of Pentaerythritol Tetranitrate (PETN), Chee Kwan Gan, Thomas D. Sewell, and Matt Challacombe, Phys. Rev. B 69, 035116 (2004).

A Molecular Dynamics Simulation Study of Elastic Properties of HMX, Thomas D. Sewell, Ralph Menikoff, Dmitry Bedrov, and Grant D. Smith, J. Chem. Phys. 119, 7417 (2003).

Constituent Properties Needed for Mesoscale Simulations of HMX, Ralph Menikoff and Thomas D. Sewell, Combustion Theory and Modeling 6, 103 (2002)

Thomas D. Sewell

Professor

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

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