Sewell, Thomas - University of Missouri

研究领域

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.

近期论文

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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).