Extended Debye Model for Molecular Magnets
Heat capacity data on Mn12 are fitted within the extended Debye model that takes into account a continuum of optical modes as well as three different speeds of sound.
Materials Literature
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Stability analysis of twist grain boundaries in lamellar phases of block copolymers
Twist grain boundaries are widely observed in lamellar phases of block copolymers. A mesoscopic model of the copolymer is used to obtain stationary configurations that include a twist grain boundary, and to analyze their stability against long wavelength perturbations. The analysis presented is valid in the weak segre…
Photophysical Properties of Sulfonated Dihydroxy Phosphorus(V) Tetrabenzotriazacorrole
The photosensitizing properties of a novel phthalocyanine analogue, sulfonated dihydroxy phosphorus(V) tetrabenzotriazacorrole [P(OH)2TBCSn] and a non-sulfonated one [P(OH)2TBC] are reported in this paper. Different from other phthalocyanine derivatives, P(OH)2TBCSn shows little aggregation in aqueous solution. The fl…
Parent Polythiophene Nanofibers
Abstract Bulk quantities of parent polythiophene nanofibers can be synthesized rapidly and in one step by chemical oxidative polymerization of thiophene by FeCl3 using freeze-dried vanadium pentoxide nanofibers as seeds.
Adsorption, Desorption, and Dissociation of CO on Tungsten(100), a DFT Study
Density functional theory (DFT) calculations have been performed to investigate the adsorption of CO on W(100) for several adsorption sites at four different surface coverages. Dissociation of CO on W(100) has been explored for two surface concentrations: 0.25 and 0.5 monolayer (ML). To establish whether the calculate…
Adsorption of Block Copolymers from Selective Solvents on Curved Surfaces
We have investigated the adsorption of asymmetric poly(styrene-b-methyl methacrylate) block copolymers (PS-PMMA) from a selective solvent onto alumina (Al(2)O(3)) particles having variable and controllable radii. The solvent used was a bad solvent for the PS block (block A) and a good solvent for the PMMA block (block…
Photophysical Behavior of Open-Shell First-Row Transition-Metal Octabutoxynaphthalocyanines: CoNc(OBu)8 and CuNc(OBu)8 as Case Studies
Ultrafast photodynamics and density functional theory/time-dependent density functional theory (DFT/TDDFT) results for complexes of Co and Cu with 5,9,14,18,23,27,32,36-octabutoxynaphthalocyanine [CoNc(OBu)8 and CuNc(OBu)8] are reported. As a basis for this work, details concerning the syntheses of these complexes and…
Evolution of Solution Structures during the Formation of the Cubic Mesoporous Material, KIT-6, Determined by Double Electron−Electron Resonance
Double electron−electron resonance (DEER) is employed to explore the evolution of solution structures during the formation of the bicontinuous cubic ( Ia 3̄ d ) mesoporous material KIT-6. We focused on the early stages of the reaction, where micellar structures are not well-resolved in the micrographs of cryogenic tra…
Homogeneous Decomposition Mechanisms of Diethylzinc by Raman Spectroscopy and Quantum Chemical Calculations
The gas-phase decomposition pathways of diethylzinc (DEZn), a common precursor for deposition of Zn-VI compounds, were investigated in detail. The homogeneous thermal decomposition of DEZn in N2 carrier was followed in an impinging-jet, up-flow reactor by Raman scattering. Density Functional Theory calculations were p…
Copolymer-Induced Stabilizing Effect of Highly Swollen Hexagonal Mesophases
We show that small amounts of copolymer that decorate an oil/water interface can greatly enhance the stability of swollen surfactant hexagonal phases, comprising oil tubes regularly arranged in a water matrix. Both the radius of the tubes and the thickness of the aqueous channel between the tubes can be controlled ind…
Crystallization Behavior of Electrospun PB/PMP Blend Fibrous Membranes
Although polyolefins are used extensively in the plastics industry, these polymers have found restricted use in electrospinning due to the limited number of solvents which provide reasonable solubility and dielectric constant. We have successfully prepared polyolefin fibrous membranes via electrospinning from multicom…
Molecular Simulation of the Effect of Temperature and Architecture on Polyethylene Barrier Properties
We present a multiscale approach for calculating the low-concentration solubility, diffusivity, and selectivity of small molecules through polymer matrixes. The proposed modeling scheme consists of two main stages; first, thoroughly equilibrated and representative poly(ethylene) (PE) atomistic melt configurations were…
Conformation Transformation Determined by Different Self-Assembled Phases in a DNA Complex with Cationic Polyhedral Oligomeric Silsesquioxane Lipid
In this work, a novel cube-shaped cationic lipid based on the imidazolium salt of polyhedral oligomeric silsesquioxane (POSS) was complexed with double-stranded DNA. Because of the negative spontaneous curvature of the cationic POSS imidazolium lipid, an inverted hexagonal phase resulted above the melting point of POS…
Controlled Formation of Optically Reflective and Electrically Conductive Silvered Surfaces on Polyimide Film via a Direct Ion-Exchange Self-Metallization Technique Using Silver Ammonia Complex Cation as the Precursor
Double-surface-silvered polyimide films have been successfully fabricated using silver ammonia complex cation ([Ag(NH3)2]+) as the silver precursor and 3,3',4,4'-benzophenonetetracarboxylic dianhydride/4,4'-oxidianile- (BTDA/ODA-) based poly(amic acid) (PAA) as the polyimide precursor via a direct ion-exchange self-me…
Molecular Structure and Dynamics in the Low Temperature (Orthorhombic) Phase of NH3BH3
Variable temperature 2H NMR experiments on the orthorhombic phase of selectively deuterated NH3BH3 spanning the static to fast exchange limits of the borane and amine motions are reported. New values of the electric field gradient (EFG) tensor parameters have been obtained from the static 2H spectra of V(zz) = 1.652 (…
Surface-Templated Formation of Protein Microfibril Arrays
Ordered arrays of collagen microfibrils form rapidly and spontaneously from a solution of monomers deposited onto a mica substrate. These arrays are well-ordered and apparently continuous over the entire substrate. Correlated atomic force microscope images and Laué diffraction patterns indicate that the protein alignm…
Mapping the Evolution of Adsorption of Water in Nanoporous Silica by in situ Solid-State 1 H NMR Spectroscopy
A recently developed technique for carrying out in situ solid-state NMR studies of adsorption processes in nanoporous materials is applied to map the evolution of the adsorption of water on the widely used siliceous nanoporous host material MCM-41. The technique allows the very earliest stages of the adsorption proces…
Dendritic CdO Nanomaterials Prepared by Electrochemical Deposition and Their Electrogenerated Chemiluminescence Behaviors in Aqueous Systems
We report on the preparation of dendritic CdO nanofilms on glassy carbon surfaces for the first time. Our approach is based on the controlled-potential electrodepositin of Cd and followed by the spontaneous oxidation of the resulting nanoscaled Cd films. In the process, the initial metal Cd films are growing from an e…
Microscopic Characterization of Uranium Nitrides Synthesized by Oxidative Ammonolysis of Uranium Tetrafluoride
The oxidative ammonolysis route was used to synthesize three uranium nitrides, UN 2, U 2 N 3, and UN, using UF 4 as the starting material. Powder XRD analysis showed the UN 2 and U 2 N 3 products to contain less than 1.0 wt % uranium oxides. UO 2 level was identified to be 5.0 (0) wt % in the UN product as it is made,…
Correlation of Calculated Excited-state Energies and Experimental Quantum Yields of Luminescent Tb(III) β-diketonates
Theoretical calculations employing time-dependent density functional theory (TDDFT) are used to characterize the excited states of Tb(III) β-diketonate complexes. Calculated results are compared directly with experimental results that together show a correlation between relative quantum yields and the excited-state en…