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Creator | Title | Description | Subject | Date |
26 |
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Eddings, Eric G.; Sarofim, Adel F. | Pollutant emissions from gasoline combustion. 1. Dependence on fuel structural functionalities | To study the formation of air pollutants and soot precursors (e.g., acetylene, 1,3-butadiene, benzene, and higher aromatics) from aliphatic and aromatic fractions of gasoline fuels, the Utah Surrogate Mechanisms is extended to include submechanisms of gasoline surrogate compounds using a set of mech... | Pollutant emissions; Soot precursors; Gasoline surrogate compounds; Utah Surrogate Mechanisms | 2008 |
27 |
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Smith, Grant D. | Prediction of the linear viscoelastic shear modulus of an entangled polybutadiene melt from simulation and theory | While accurate quantum chemistry based potentials,1 improved simulation algorithms, and faster computers have made accurate calculation of chain dynamics in unentangled polymer melts from molecular dynamics simulations possible,2-5 direct calculation of the viscoelastic properties of entangled polym... | Polybutadiene melt; Viscoelastic shear; Chain dynamics; Entangled polymers | 2000 |
28 |
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Smith, Grant D. | Quantum chemistry based force field for simulations of HMX | The molecular geometries and conformational energies of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and 1,3-dimethyl-1,3-dinitro methyldiamine (DDMD) and have been determined from high-level quantum chemistry calculations and have been used in parametrizing a classical potential function ... | HMX simulations; Molecular geometries; Conformational energies; DDMD | 1999 |
29 |
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Smith, Grant D. | Quantum chemistry based force field for simulations of poly(vinylidene fluoride) | A classical potential function for simulations of poly(vinylidene fluoride) (PVDF) based upon quantum chemistry calculations on PVDF oligomers has been developed. Quantum chemistry analysis of the geometries and conformational energies of 1,1,1,3,3-pentafluorobutane (PFB), 1,1,1,3,3,5,5,5-octofluoro... | Poly(vinylidene fluoride) simulations; PVDF | 2000 |
30 |
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Smith, Grant D.; Bedrov, Dmitro | Quantum-chemistry-based force field for simulations of dimethylnitramine | The molecular geometries and conformational energies of nitramide and dimethylnitramine (DMNA), determined from high-level quantum chemistry calculations, have been used in parametrization of a classical potential function suitable for simulations of DMNA. A thorough investigation of basis set size ... | Dimethylnitramine simulations; DMNA; Nitramide; Force field; Molecular dynamics simulations | 1999 |
31 |
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Smith, Grant D.; Bedrov, Dmitro; Borodin, Oleg | Quantum-chemistry-based potential for poly(ester urethane) | We have carried out extensive high-level quantum chemistry studies of the geometry, charge distribution, conformational energies, and hydrogen-bonding energies of model compounds for a family of Estane thermoplastic urethanes (TPUs). Upon the basis of these studies, we have parametrized a classical ... | Estane thermoplastic urethanes; TPU; Charge distribution; Confromational energy | 2003 |
32 |
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Voth, Gregory Alan | Systematic coarse-graining of nanoparticle interactions in molecular dynamics simulation | A recently developed multiscale coarse-graining procedure [Izvekov, S.; Voth, G. A. J. Phys. Chem. B 2005, 109, 2469] is extended to derive coarse-grained models for nanoparticles. The methodology is applied to C60 and to carbonaceous nanoparticles produced in combustion environments. The coarse-gra... | Systematic coarse-graining; Multiscale coarse-graining | 2005 |
33 |
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Wight, Charles Albert | Thermal activation of the high explosive NTO: sublimation, decomposition, and autocatalysis | Thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) show that the heating of 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) leads to competitive sublimation and condensed-phase exothermic decomposition. Model-free isoconversional analysis has determined activation energies... | NTO; Thermal activation; Differential scanning calorimetry; Exothermic decomposition; Competitive sublimation | 2002 |
34 |
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Wight, Charles Albert | Thermal decomposition of a melt-castable high explosive: isoconversional analysis of TNAZ | The thermal decomposition kinetics of the high explosive 1,3,3-trinitroazetidine (TNAZ) have been measured by nonisothermal differential scanning calorimetry (DSC). Samples of TNAZ in open pans and pierced pans undergo mainly melting (?Hfus = 27 ± 3 kJ mol-1) and vaporization (?Hvap = 74 ± 10 kJ m... | Thermal decomposition; Melt-castable high explosive; TNAZ; Nonisothermal differential scanning calorimetry; Exothermic decomposition | 2002 |
35 |
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Wight, Charles Albert | Thermal dissociation kinetics of solid and liquid ammonium nitrate | Thermogravimetry has been used to study the kinetics of the thermal dissociation of solid and liquid ammonium nitrate. Model-fitting and model-free kinetic methods have been applied to the sets of isothermal and nonisothermal measurements to derive kinetic characteristics of the processes. The appli... | Thermal dissociation kinetics | 2001 |
36 |
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Truong, Thanh | Thermal rate constants of the NO2 fission reaction of gas phase ?-HMX: a direct ab initio dynamics study | The NO2 fission reaction of gas phase ?-HMX has been studied using a direct ab initio method within the framework of microcanonical variational transition state theory (?VT). The potential energy calculations were calculated using the hybrid nonlocal B3LYP density functional theory with the cc-pVDZ ... | HMX; Fission reaction; Thermal rate constants; Microcanonical variational transition state theory | 2000 |
37 |
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Smith, Grant D. | Viscoelastic properties of polybutadiene in the glassy regime from molecular dynamic simulations | A thorough understanding of the dynamic?mechanical properties of polymer melts and glasses is key to many, if not most, applications of polymers as well as to the processing of polymers. | Polymer melts; Polymer glasses; Molecular dynamic simulations | 2002 |