UScholar Works
 
Filters: Department:"Materials Science & Engineering" Collection:"ir_uspace"
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CreatorTitleDescriptionSubjectDate
1Smith, 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
2Bedrov, Dmitro; Smith, Grant D.Exploration of conformational phase space in polymer melts: a comparison of parallel tempering and conventional molecular dynamics simulationsParallel tempering molecular dynamics simulations have been performed for 1,4-polybutadiene polymer melts in the 323 K-473 K temperature domain at atmospheric pressure. The parallel tempering approach provides a vast improvement in the equilibration and sampling of conformational phase space for ...Polymer melts; 1,4-polybutadiene; Conformational phase space; Parallel tempering2001
3Bedrov, Dmitro; Smith, Grant D.Integral equation theory for polymer solutions: explicit inclusion of the solvent moleculesSelf-consistent Polymer Reference Interaction Site Model (PRISM) calculations and molecular dynamics (MD) simulations were performed on athermal solutions of linear polymers. Unlike most previous treatments of polymer solutions, we explicitly included the solvent molecules. The polymers were mode...Solvent molecules; Polymer Reference Interaction Site Model; PRISM; Spinodal curve; Intramolecular dimensions; Intermolecular packing; Phase behavior2001
4Pugmire, 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
5Stringfellow, Gerald B.Kinetics of Te doping in disordering GaInP grown by organometallic vapor phase epitaxyTe-doped GaInP epitaxial layers were grown by organometallic vapor phase epitaxy in an effort to clarify the Te disordering mechanism. CuPt ordered GaInP is produced under normal growth conditions. The addition of Te has been reported to induce disorder. One suggested mechanism for disordering GaInP...Crystal growth; Epitaxy; Dynamics2001
6Smith, Grant D.On the non-Gaussianity of chain motion in unentangled polymer meltsWe have investigated chain dynamics of an unentangled polybutadiene melt via molecular dynamics simulations and neutron spin echo experiments. Good short-time statistics allows for the first experimental confirmation of subdiffusive motion of polymer chains for times less than the Rouse time (T R) c...Polymer melts; Chain dynamics; 1,4-polybutadiene melts; Neutron spin echo2001
7Liu, FengPattern formation via a two-step faceting transition on vicinal Si(111) surfacesWe demonstrate a self-organized pattern formation on vicinal Si(l 11) surfaces that are miscut toward the [211] direction. All the patterns, consisting of a periodic array of alternating (7x7) reconstructed terraces and step-bunched facets, have the same periodicity and facet structure, independent ...Pattern formation; Faceting transition; Vicinal Si(111); Miscut2001
8Stringfellow, Gerald B.Sb enhancement of lateral superlattice formation in GaInPEpitaxial layers of GaInP were grown by organometallic vapor phase epitaxy with small amounts of TESb added to control the surface bonding. Above a concentration of Sb/III(v)=0.016, 12 K photoluminescence measurements show that the band gap is reduced, as compared to completely disordered GaInP, by ...Tin; Epitaxy; Photoluminescence2001
9Pugmire, Ronald J.Soot formation during coal pyrolysisSoot can be found in almost all combustion and pyrolysis systems. In a coal system, the impact of soot on coal combustion can be identified in two ways. First, soot particles suspended in the combustion flame significantly enhance radiative heat transfer near the burner due to their large surface ar...2001
10Stringfellow, Gerald B.Spectroscopic study of surfactant enhanced organometallic vapor phase epitaxy growth of GaInPSamplen s of GaxIn1-xP grown by organometallic vapor phase epitaxy on (001) GaAs substrates by addition of TESb demonstrating a lateral superlattice compositional modulation (CM) have been studied by low temperature polarized photoluminescence (PL), power dependent PL, and photoluminescence excitati...Organometallic vapor; Photoluminescence excitation; Spectroscopy2001
11Stringfellow, Gerald B.; Shurtleff, James KevinSurfactant effects on doping of GaAs grown by organometallic vapor phase epitaxyRecently, the addition of the isoelectronic surfactant Sb during organometallic vapor phase epitaxy (OMVPE) of GaInP was shown to eliminate ordering, resulting in a significant change in the band gap energy. These results suggest that surfactants added during growth could have profound affects on ot...Gallium arsenide; Surfactants; Semiconductors2001
12Liu, FengSelf-assembly of two-dimensional islands via strain-mediated coarseningWe demonstrate two distinctive effects of strain-induced island-island interaction on island size and spatial distribution during coarsening of 2D islands. When coarsening proceeds via only mass transport between islands, the interaction broadens the island size distribution, leading to a power-law...Two-dimensional islands; Strain-mediated coarsening2001-08
13Liu, FengSimple generic method for predicting the effect of strain on surface diffusionWe show, by first-principles calculations, that the effect of external strain on surface diffusion is inherently correlated with the intrinsic surface stress induced by the adatom along its diffusion pathways. We demonstrate a simple generic method for a priori predicting quantitatively how an ext...Surface diffusion; First-principles calculations; Adatoms2001-11
14Liu, FengSurface stress-induced island shape transition in Si(001) homoepitaxyA low-energy electron microscopy study of two-dimensional Si(001) island shapes near thermal equilibrium on 10315 mm2 large single-domain terraces reveals a continuous increase of island aspect ratio and a shape transition from elliptical to ‘‘American-football''-like with increasing island size...Si(001); Homoepitaxy; Island shape transition; Single-domain terraces2001-11
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