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1 Sarofim, Adel F.; Pugmire, Ronald J.13C NMR analysis of soot produced from model compounds and a coalSoot samples, including the associated organics, produced from an Illinois No. 6 coal (five samples) and two model compounds, biphenyl (three samples) and pyrene (two samples), have been studied by 13C NMR methods. The coal soot data served as a guide to selection of the temperature range that would...13C NMR; Biphenyl; Aromatic cluster size2001
2 Smith, Grant D.; Borodin, Oleg; Bedrov, Dmitro13C NMR spin-lattice relaxation and conformational dynamics in a 1,4-polybutadiene meltWe have performed molecular dynamics (MD) simulations of a melt of 1,4-polybutadiene (PBD, 1622 Da) over the temperature range 400?273 K. 13C NMR spin?lattice relaxation times (T1) and nuclear Overhauser enhancement (NOE) values have been measured from 357 to 272 K for 12 different resonances. The T...Polybutadiene melt; 13C NMR; Spin-lattice relaxation; Conformational dynamics; Molecular dynamics simulation2001
3 Voth, Gregory AlanAb 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; HMX2000
4 Vaughn, Cecily P.; Crockett, David K.; Lim, Megan S.; Elenitoba-Johnson, Kojo S.J.Analytical characteristics of ICAT-LC-MS/MS for quantitative proteomics studiesRecent 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; FL2005-06-03
5 Truong, ThanhBranching ratio and pressure dependent rate constants of multichannel unimolecular decomposition of gas-phase ?-HMX: an ab initio dynamics studyThe 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; HMX2001
6 Orendt, Anita; Pugmire, Ronald J.Carbon-13 chemical shift tensors in polycyclic aromiatic compounds. 9. BiphenyleneThe principal values of the 13C chemical-shift tensors of natural abundance biphenylene were measured at room temperature with the FIREMAT experiment. Of 18 crystallographically distinct positions (three sets of six congruent carbons each), the three primary bands have been resolved into seven singl...Carbon-13; Chemical-shift tensors; Biphenylene; Polycyclic aromiatic compounds; FIREMAT2000
7 Bedrov, Dmitro; Borodin, Oleg; Smith, Grant D.Comment on "On the accuracy of force fields for predicting the physical properties of dimethylnitramine"Zheng and Thompson have recently reported a comparison of three atomistic force fields for prediction of physical properties of dimethylnitramine (DMNA) from molecular dynamics (MD) simulations.1 Specifically, they compared the rigid molecule force field by Sorescu, Rice, and Thompson (SRT);2 the ge...2007
8 Wight, Charles AlbertCompetitive vaporization and decomposition of liquid RDXThe thermal decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) has been studied by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). Activation energies as a function of the extent of conversion, ?, have been determined by model-free isoconversional analysis o...Liquid RDX; Competitive vaporization; Thermal decomposition; Differential scanning calorimetry2000
9 Veranth, John M.Computational modeling of CO/CO2 ratio inside single char particles during pulverized coal combustionA recently developed model was used to study the CO/CO2 ratio inside a burning pulverized coal particle, to better understand the effect of bulk gas composition on the equilibrium partial pressure of reduced metal species at the surface of ash inclusions. The motivation was to improve the ability to...Pulverized coal combustion; Computational modeling; Char2003
10 Smith, Grant D.Conformational properties of poly(vinylidene fluoride). A quantum chemistry study of model compoundsThe molecular geometries and conformational energies of model molecules of poly(vinylidene fluoride) (PVDF) have been determined from high-level quantum chemistry calculations and have been used in parametrization of a six-state rotational isomeric state (RIS) model for PVDF. The model molecules inv...Poly(vinylidene fluoride); PVDF; Conformational properties1999
11 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 analysisDifferentiation 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; PCR2006-01-09
12 Truong, ThanhDirect ab initio dynamics studies of the hydrogen abstraction reactions of hydrogen atom with fluoromethanesA 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 theory1999
13 Voth, Gregory AlanElectronic structure calculation of the structures and energies of the three pure polymorphic forms of crystalline HMXThe 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 geometry2000
14 Wight, Charles AlbertEstimating realistic confidence intervals for the activation energy determined from thermoanalytical measurementsA 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 method2000
15 Tiwari, AshutoshExperiments along coexistence near tricriticality in 3He-4He mixturesThe 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 mixtures2000
16 Truong, ThanhHigh level ab initio and density functional theory evaluation of combustion reaction energetics: NO2 and HONO elimination from dimethylnitramineDimethylnitramine (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 energetics1999
17 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 databaseFungal 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 II2006-01-09
18 Ogburn, Joyce L.The imperative for data curationThe processes of creation and expression of our scientific, social, and humanistic inspirations are culminating in a vast corpus of stunning and even life-changing documents, films, recordings, Web sites, and other media, including software. Advances in technology have enabled new kinds of scholarsh...2010
19 Truong, ThanhImportance of polarization in simulations of condensed phased energetic materialsAn embedded cluster model is used to estimate the molecular dipole moment of crystalline dimethylnitramine (DMNA). The electrostatic potential due to the crystal is included in the calculation via the SCREEP (surface charge representation of the electrostatic embedding potential) approach. The resul...Dimethylnitramine; DMNA; Embedded cluster model1999
20 Cloud, Joann L.; Carroll, Karen C.; Cohen, Samuel; Anderson, Clint M.; Woods, Gail L.Interpretive criteria for use of AccuProbe for identification ofRapid identification of Mycobacterium avium complex (MAC) is possible by use of AccuProbe (Gen-Probe, San Diego, Calif.). To evaluate the reliability of the MAC AccuProbe for testing 7H9 cultures inoculated with broth from MGIT cultures positive for acid-fast bacilli or growth on a s...Bacteria; Typing; Mycobacterium avium complex; MAC2005-03-03
21 Pugmire, Ronald J.Investigation of the structural conformation of biphenyl by solid state 13C NMR and quantum chemical NMR shift calculationsThe 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; FIREMAT2001
22 Eddings, Eric G.; Sarofim, Adel F.Journey from n-heptane to liquid transportation fuels. 1. The role of the allylic radicals and its related species in aromatic precursor chemistryThe Utah normal heptane mechanism compiled from submechanisms in the literature was extended into a detailed normal decane combustion mechanism, which is a subset of the Utah surrogate mechanisms. Few species have greater impact on the concentrations of other species than the allyl radical CH2CHCH2....Utah Surrogate Mechanisms; Heptane mechanism; Decane combustion mechanism; Allyl radical; Aromatic precursors2008
23 Wight, Charles AlbertKinetic study of stabilizing effect of oxygen on thermal degradation of poly(methyl methacrylate)The thermal degradation of poly(methyl methacrylate) (PMMA) has been studied in both pure nitrogen and oxygen-containing atmospheres. The presence of oxygen increases the initial decomposition temperature by 70 °C. The stabilizing effect of oxygen may be explained by forming thermally stable radica...Poly(methyl methacrylate); PMMA; Thermal degradation; Isoconversional method1999
24 Sarofim, Adel F.; Truong, ThanhKinetics of hydrogen abstraction reactions from polycyclic aromatic hydrocarbons by H atomsAn application of the Reaction Class Transition State Theory/Linear Energy Relationship (RC-TST/LER) is presented for the evaluation of the thermal rate constants of hydrogen abstraction reactions by H atoms from Polycyclic Aromatic Hydrocarbons (PAH). Two classes of reactions have been considered, ...Reaction Class Transition State Theory; Linear Energy Relationship; Hydrogen abstraction reactions2004
25 Wight, Charles AlbertKinetics of thermal decomposition of cubic ammonium perchlorateThe methods of thermogravimetric analysis (TGA) and differential scanning calorimettry (DSC) have been used to study the thermal decomposition of ammonium perchlorate (AP). TGA curves obtained under both isothermal and nonisothermal conditions show a characteristic slowdown at the extents of convers...Thermal decomposition; Cubic ammonium perchlorate; Differential scanning calorimetry1999
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