| | Creator | Title | Description | Subject | Date |
|---|
| 1 |  | 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 |
| 2 | | 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 |
| 3 | | 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 |
| 4 | | 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 |
| 5 | | Truong, Thanh | Direct ab initio dynamics studies of the hydrogen abstraction reactions of hydrogen atom with fluoromethanes | A direct ab initio dynamics study on the gas-phase reactions of atomic hydrogen with different fluoromethanes has been carried out. The thermal rate constants were calculated using canonical variational transition state (CVT) theory augmented by multidimensional semiclassical zero and small curvatur... | Hydrogen abstraction reactions; Gas-phase reactions; Fluoromethanes; Thermal rate constants; Moller?Plesset perturbation theory; Hybrid density functional theory | 1999 |
| 6 | | Truong, Thanh | High level ab initio and density functional theory evaluation of combustion reaction energetics: NO2 and HONO elimination from dimethylnitramine | Dimethylnitramine (DMNA) is used as a model system for investigating accurate and efficient electronic structure methods for nitramines. Critical points on the potential energy surfaces of DMNA, CH3NCH3, CH3NCH2, NO2, HONO, and the transition state to HONO elimination were located through geometry o... | Dimethylnitramine; DMNA; Nitramines; Combustion reaction energetics | 1999 |
| 7 | | 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 |
| 8 |  | Sorensen, Justin Bruce; Williams, Donald Glade; Chaufty, Lisa Marie | Just digitize it! : The J. Willard Marriott Library's endeavor to bring geological scholarship to the world (Abstract) | The need to organize, preserve, and share the geoscience materials available at the University of Utah motivated the J. Willard Marriott Library's Geospatial Information Committee to begin a project of digitizing the University of Utah's geological theses and their associated maps. This presentation... | Thesis and dissertation georeferencing project; digitization; Utah; Abstract | 2011-10-12 |
| 9 | | Wight, Charles Albert | Estimating realistic confidence intervals for the activation energy determined from thermoanalytical measurements | A statistical procedure is proposed for estimating realistic confidence intervals for the activation energy determined by using an advanced isoconversional method. Nine sets of five thermogravimetric measurements have been produced for the process of gassification of ammonium nitrate at five differe... | Thermoanalysis; Activation energy; Isoconversional method | 2000 |
| 10 | | Borodin, Oleg; Smith, Grant D.; Bedrov, Dmitro | Polarizable and nonpolarizable force fields for alkyl nitrates | Quantum-chemistry-based many-body polarizable and two-body nonpolarizable atomic force fields were developed for alkyl nitrate liquids and pentaerythritol tetranitrate (PETN) crystal. Bonding, bending, and torsional parameters, partial charges, and atomic polarizabilities for the polarizable force f... | Alkyl nitrate; Pentaerythritol tetranitrate; PETN; Polarizable atomic force fields; Nonpolarizable atomic force fields | 2007 |
| 11 | | 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 |
| 12 | | 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 |
| 13 | | Truong, Thanh | Branching ratio and pressure dependent rate constants of multichannel unimolecular decomposition of gas-phase ?-HMX: an ab initio dynamics study | The dynamics of the initial thermal decomposition step of gas-phase ?-HMX is investigated using the master equation method. Both the NO2 fission and HONO elimination channels were considered. The structures, energies, and Hessian information along the minimum energy paths (MEP) of these two channels... | Thermal decomposition; HMX | 2001 |
| 14 | | Voth, Gregory Alan | Electronic structure calculation of the structures and energies of the three pure polymorphic forms of crystalline HMX | The molecular structures and energetic stabilities of the three pure polymorphic forms of crystalline HMX were calculated using a first-principles electronic-structure method. The computations were performed using the local density approximation in conjunction with localized "fireball" orbitals and ... | HMX; Crystalline HMX; Molecular geometry | 2000 |
| 15 | | Voth, Gregory Alan | Ab initio calculations of reactive pathways for ?-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (?-HMX) | Using the BLYP and B3LYP level of density functional theory, four possible decomposition reaction pathways of HMX in the gas phase were investigated: N?NO2 bond dissociation, HONO elimination, C?N bond scission of the ring, and the concerted ring fission. The energetics of each of these four mechan... | Ab initio calculations; Reactive pathways; HMX | 2000 |
| 16 | | Pugmire, Ronald J. | Investigation of the structural conformation of biphenyl by solid state 13C NMR and quantum chemical NMR shift calculations | The principal values of the 13C chemical-shift tensor (CST) for biphenyl have been determined with the FIREMAT experiment. The internal dihedral angle between the benzene rings in biphenyl is estimated to fall between 10 and 20° on the basis of quantum mechanical calculations of the CST principal v... | Carbon-13; Chemical-shift tensor; biphenyl; FIREMAT | 2001 |
| 17 | | Smith, Grant D.; Bedrov, Dmitro | NMR experiments and molecular dynamics simulations of the segmental dynamics of polystyrene | We have performed NMR spin?lattice relaxation experiments and molecular dynamics (MD) computer simulations on atactic polystyrene (a-PS). The segmental correlation times of three different molecular weight a-PS (Mn = 1600, 2100, 10 900 g/mol) were extracted from NMR by measuring the 2H spin?lattice ... | | 2004 |
| 18 | | Eddings, Eric G.; Sarofim, Adel F. | Olefin chemistry in a premixed n-heptane flame | Three different n-heptane mechanisms were used to simulate a fuel-rich normal heptane premixed flame in order to identify major reaction pathways for olefin formation and consumption and areas of uncertainties of these reactions. Olefins are formed mainly via ?-scission and hydrogen abstraction, and... | Heptane mechanism; N-heptane; Olefin formation; Olefin consumption; Alkyl radicals | 2007 |
| 19 |  | Freire, Juliana | Parallelizing tabled evaluations | SLG is a table-oriented resolution method that extends SLD evaluation in two ways. It computes the well-founded model for logic programs with negation with polynomial data complexity,and it terminates for programs with the bounded-term-size property. Furthermore SLG has an efficient sequential imple... | Parallel logic programming; Tabling; Table parallelism; SLG; XSB | 1994 |
| 20 |  | Jaskowski, Troy D.; Litwin, Christine M.; Hill, Harry R. | Laboratory diagnosis of Inflammatory Bowel Disease (IBD) | Study to compare the results obtained by two separate reference libraries for serological assays utlilized in the diagnosis and differentiation of Crohn's disease and ulcerative colitis, and to assess the clinical utility of the outer-membrane porin C (OmpC) IgA assay in IBD. | IBD | 2005-06-17 |
| 21 |  | Tiwari, Ashutosh | Experiments along coexistence near tricriticality in 3He-4He mixtures | The tricritical point in the phase diagram of 3He-4He mixtures offers unique opportunities to test our understanding of critical phenomena. Because D = 3 is the marginal spatial dimension for tricriticality, the associated critical exponents are exact integer fractions. In addition, one expects to f... | Tricriticality; Tricritical point; 3He-4He mixtures | 2000 |
| 22 |  | Pounder, June I.; Voelkerding, Karl V.; Storts, D.; Anderson, Clint M. | Differentiation of species within mycobacterium tuberculosis complex by real-time PCR-based genomic deletion analysis | Differentiation of members within Mycobacterium tuberculosis complex (MTC) is essential for patient management and infection control. MTC is comprised of M. tuberculosis (Mtb), M. bovis (Mb), M. bovis BCG (vaccine strain; Mbcg), M. africanum (Ma), and M. microti (Mm). Because MTC have highly similar... | MTC; species differentiation; Mycobacterium bovis BCG; Mycobacterium africanum; Mycobacterium microtic; PCR | 2006-01-09 |
| 23 |  | Vaughn, Cecily P.; Crockett, David K.; Lim, Megan S.; Elenitoba-Johnson, Kojo S.J. | Analytical characteristics of ICAT-LC-MS/MS for quantitative proteomics studies | Recent studies have employed isotope-coded affinity tags (ICAT) in concert with tandem mass spectrometry (MS/MS) to assess differential expression of proteins on a proteomic scale and perform unbiased quantitative comparisons between samples from different physiological or disease states. We sought ... | isotope-coded affinity tags; ICAT; mass spectrometry; MS/MS; proteomic scale; FL | 2005-06-03 |
| 24 |  | Pounder, June I.; Simmon, Keith E.; Barton, Claudia A.; Hohmann, Sheri L. | Identification of nonsporulating molds by sequencing internal transcribed spacer regions with Virodec software and database | Fungal infections are increasing, particularly among immunocompromised hosts, and a rapid, accurate diagnosis is essential for the initiation of targeted antifungal therapy. Identification of fungi from culture requires the presence of reproductive structures, and the absence of spores can increase ... | nonsporulating molds; genetic sequencing; Virodec; ITS I; ITS II | 2006-01-09 |
| 25 | ![Multiplex solution genotyping without probes of the factor V Leiden (G1691A), Prothrombin (G20210A), and MTHFR (C677T and A1298C) mutations in one tube by single color high-resolution melting analysis [abstract]](/dl_thumbs/28/62/2862a1dc79101e9a59fd0d769d28f5cf55385d52.jpg "Multiplex solution genotyping without probes of the factor V Leiden (G1691A), Prothrombin (G20210A), and MTHFR (C677T and A1298C) mutations in one tube by single color high-resolution melting analysis [abstract]") | Seipp, Michael; Williams, Jamie; Meadows, Cindy; Wittwer, Carl T. | Multiplex solution genotyping without probes of the factor V Leiden (G1691A), Prothrombin (G20210A), and MTHFR (C677T and A1298C) mutations in one tube by single color high-resolution melting analysis [abstract] | This abstract describes a study which concludes that genotyping by amplicon melting is a rapid, closed-tube method for genotyping without probes that can be multiplexed. The method was successfully applied to the four most common clotting factor mutations in a single tube. The simplicity of the meth... | Genotyping; Amplicon Melting | 2005-06-22 |
