Materials Literature
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The selection and modification of atoms or functional groups underly many of the manipulations central to molecular modeling. It has become even more important to automate these tasks with the current prevalence of work with large databases of molecules. We have devised SUPER-SMILES, a conceptually simple set of exten…
Heat-induced interfacial aggregation of a whey protein isolate (WPI), previously adsorbed at the oil-water interface, was studied by interfacial dynamic characteristics coupled with microscopic observation and image analysis of the drop after heat treatment. The experiments were carried out at temperatures ranging fro…
Elemental sulfur exists in many crystalline forms, with many of these forms being composed of discrete S n cyclic molecules. Eleven experimentally determined S n crystal structures are used to define a new spherical S···S intermolecular force field of the (exp-6) type. Evidence is presented that the bonded sulfur atom…
The new compounds, RbU 2 SbS 8 and KU 2 SbSe 8, were prepared as golden-black, blocklike crystals by the polychalcogenide molten flux method. RbU 2 SbS 8 crystallizes in the monoclinic space group Cm with a = 7.9543(9) Å, b = 11.0987(13) Å, c = 7.2794(10) Å, β = 106.030(2)°, and Z = 2. The compound has a two-dimension…
To study the freezing/melting behavior of a confined CH 3 Cl, we performed X-ray diffraction measurements of CH 3 Cl confined inside the cylindrical pores of six kinds of siliceous MCM-41 with different pore radii ( R = 1.2−2.9 nm) as a function of temperature. The pore-size dependence of the phase-transition temperat…
ADVERTISEMENT RETURN TO ISSUEPREVCommunication to the...Communication to the EditorTelechelic Syntheses of the First Phosphazene Siloxane Block CopolymersRobbyn Prange and Harry R. AllcockView Author Information Department of Chemistry, The Pennsylvania State University, 152 Davey Laboratory, University Park, Pennsylv…
Two luminescent triangle and square complexes with the general formulas [ClRe(CO)3(μ-DPB)]4 (1) and [BrRe(CO)3(μ-BPDB)]3 (2), where DPB = 4,4‘-dipyridylbutadiyne and BPDB = 1,4-bis(4‘-pyridylethynyl)-2,5-dihexyloxybenzene, were prepared by self-assembly reactions of XRe(CO)5 (X = Cl or Br) and the corresponding bis-mo…
Additional experiments have shed new light on the phenomenon reported by one of us and L. Farber (Reports, 7 May, p. [937][1]). The fabrication details of the porous samples examined in this work, Ti2GaN, TiGa3, and FeGa3, are described elsewhere ([1][2]). X-ray diffraction of the samples indicated that they were pred…
In this study, a new preparation method of hydroxy double salts (HDSs) including organic compounds between layers has been established in which the HDSs were prepared by reacting ZnO with organic metal salts in water. This method does not need an anion-exchange reaction to incorporate organic compounds into the HDS la…
An organometallic colloidal route was employed to prepare orange fluorescing Mn 2+ functionalized ZnS and CdS particles. For this purpose, tributylphosphine-capped manganese oxide clusters were first synthesized, which served as heterogeneous nucleation centers in the ZnS condensation process. An exposure of the resul…
We present an analytic simplified form for the 4 × 4 propagation matrix of a general homogeneous biaxial layer. The expression is applicable to any linear homogeneous, absorbing, biaxial, gyrotropic, magneto-optic, arbitrarily oriented anisotropic structure. Its simple form speeds up the calculation of the optical pro…
Experimental data for the supercritical CO(2) extraction of purine alkaloids (caffeine, theobromine, and theophylline) from ground herbal maté tea (Ilex paraguaryensis) using a high-pressure apparatus are presented. Caffeine, theophylline, and theobromine were identified in the extracted fractions using HPLC. Results…
Shear data in the temperature range from −145 °C to the flow zone are presented for the poly( n -alkyl methacrylate)s from methyl ( C = 1) to lauryl ( C = 12). Three qualitatively different glass transitions are observed in the shear curves at 10 rad/s: (i) the conventional α process in the C < 5 members, (ii) the hig…
A solution synthesis of crystalline Ge nanoparticles (nc - Ge ) is reported. The metathesis reaction of NaGe with excess GeCl 4 in glyme solvents produces nc - Ge. Metathesis reactions between KGe and excess GeCl 4 or GeCl 2:(dioxane) in glyme and Mg 2 Ge and excess GeCl 4 in diglyme and triglyme were also investigate…
Correlation effects are important for making predictions in the delta phase of Pu. Using a realistic treatment of the intra-atomic Coulomb correlations we address the long-standing problem of computing ground state properties. The equilibrium volume is obtained in good agreement with experiment when taking into accoun…
Electron transport in a nanocrystalline thin film was studied using an electrode geometry in which the resistance was measured between two contacts which are separated by a narrow gap bridged by the material of interest. This setup, which allows the direct study of electron transport in a wet nanocrystalline thin film…
We review some of the newest findings on the spin dynamics of carriers and excitons in GaAs/GaAlAs quantum wells. In intrinsic wells, where the optical properties are dominated by excitonic effects, we show that exciton-exciton interaction produces a breaking of the spin degeneracy in two-dimensional semiconductors. I…
Using atomistic pseudopotential wave functions we calculate the electron and hole charging energies of InAs quantum dots. We find that the charging energies depend strongly on the dielectric constant epsilon_out of the surrounding material, and that when the latter is smaller than the dielectric constant of the dot th…
Finding the optimal solution to a complex optimization problem is of great importance in many fields, ranging from protein structure prediction to the design of microprocessor circuitry. Some recent progress in finding the global minima of potential energy functions is described, focusing on applications of the simple…
Ordered carbon molecular sieves exhibiting Bragg diffraction of X-ray lines have been synthesized for the first time, using mesoporous silica molecular sieves as the template. Sucrose was converted to carbon inside the mesopores of the silica molecular sieves through a mild carbonization process using a sulfuric acid…