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Filters: Journal Title: "The Journal of Chemical Physics" Collection: "ir_uspace"
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1 Bedrov, Dmitro; Smith, Grant D.Comparison of self-assembly in lattice and off-lattice model amphiphile solutionsLattice Monte Carlo and off-lattice molecular dynamics simulations of h1t4 and h4t1 (head/tail) amphiphile solutions have been performed as a function of surfactant concentration and temperature. The lattice and off-lattice systems exhibit quite different self-assembly behavior at equivalent ther...Amphiphile solutions; Micellization; Surfactants2002
2 Lupton, John MarkExciton confinement in organic dendrimer quantum wells for opto-electronic applicationsOrganic dendrimers are a fascinating new class of materials for opto-electronic applications. We present coupled electronic oscillator calculations on novel nanoscale conjugated dendrimers for use in organic light-emitting diodes. Strong confinement of excitations at the center of the dendrimers is ...Exciton confinement; Opto-electronic applications; Coupled electronic oscillator2002
3 Armentrout, Peter B.Guided ion beam studies of the reaction of Nin+ (n=2-16) with D2: nickel cluster-deuteride bond energiesThe kinetic-energy dependences of the reactions of Nin+ (n=2-16) with D2 are studied in a guided ion beam tandem mass spectrometer. The products observed are NinD+ for all clusters and NinD2 + for n=5-16. Reactions for formation of NinD+ are observed to exhibit thresholds, whereas cross sections for...Metal clusters; Nickel ions; Bond energies; Deuterides; Collision-induced dissociation; Endothermic reactions2002
4 Armentrout, Peter B.Guided ion beam studies of the reactions of Vn+ (n = 2-13) with D2: cluster-deuteride bond energies as a chemical probe of cluster electronic structureThe kinetic energy dependencies of the reactions of Vn+ (n=2 - 13) with D2 are studied in a guided ion beam tandem mass spectrometer. Products observed are VnD1 for all clusters and VnD2 + for n=4 - 13. All reactions are observed to exhibit thresholds, except for formation of VnD2 + for n =4,5,7,9,1...Metal clusters; Vanadium ions; Bond energies; Endothermic reactions; Collision-induced dissociation; Transition metal ions; Deuterides2002
5 Smith, Grant D.; Borodin, OlegMolecular-dynamics simulation study of dielectric relaxation in a 1,4-polybutadiene meltWe have carried out atomistic molecular dynamics simulations of a melt of 1,4-poly(butadiene) from temperatures well above the experimentally observed merging of the primary a process and secondary b process down to temperatures approaching the experimentally observed bifurcation temperature. The re...Polymer melts; 1,4-polybutadiene; Chain dynamics; Conformational dynamics2002
6 Fernandez, Diego P.Near-criticality in dilute binary mixtures: distribution of azulene between coexisting liquid and vapor carbon dioxideThe equilibrium distribution of dilute solutes between vapor and liquid coexisting phases of near-critical solvents exhibits a simple dependence on the solvent's liquid density which extends over a wide temperature range; however, theory predicts this dependence only as an asymptotic limit. In order...Near-critical solvents; Azulene; Binary mixtures; Dilute solutions2002
7 Armentrout, Peter B.Reactions of Pt+ with H2, D2, and HD: effect of lanthanide contraction on reactivity and thermochemistryA guided ion beam tandem mass spectrometer is used to examine the kinetic energy dependence of reactions of the third-row transition metal cation, Pt1, with molecular hydrogen and its isotopologs. A flow tube ion source produces Pt1 ions in its electronic ground state term and primarily in the lowes...Metal clusters; Platinum ions; Lanthanide contraction; Bond energies; Endothermic reactions; Transition metal ions; Dihydrogen2002
8 Armentrout, Peter B.Reactions of Ta+ and W+ with H2, D2, and HD: effect of lanthanide contraction and spin-orbit interactions on reactivity and thermochemistryA guided ion beam tandem mass spectrometer is used to examine the kinetic energy dependence of reactions of the third-row transition metal cations, Ta1, and W1, with molecular hydrogen and its isotopologs. A flow tube ion source produces Ta1 and W1 ions in their electronic ground state term and p...Metal clusters; Tantalum ions; Tungsten ions; Lanthanide contraction; Bond energies; Endothermic reactions; Transition metal ions; Dihydrogen2002
9 Armentrout, Peter B.Thermochemistry of small cationic iron-sulfur clustersThe kinetic energy dependences of the reactions of Fen 1 with COS (n=2-6) and CS2 (n=2-5) are studied in a guided-ion beam tandem mass-spectrometer. The main products arise from sulfur transfer and subsequent losses of Fe atoms. In the case of CS2 , this reactant also formally replaces one Fe atom ...Iron-sulfur clusters; Endothermic reactions; Bond energy2002
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