Materials Literature
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A rigorous mathematical foundation for the cluster-expansion method is presented. It is shown that the cluster basis developed by Sanchez et al. [Physica A 128, 334 (1984)] is a multidimensional discrete Fourier transform while the general formalism of Sanchez [Phys. Rev. B 48, 14013 (1993)] corresponds to a multidime…
Selenophene-thiophene block copolymers were synthesized and studied. The properties of these novel block copolymers are distinct from those of statistical copolymers prepared from the same monomers with a similar composition. Specifically, the block copolymers exhibit broad and red-shifted absorbance features and phas…
Microscopy has greatly advanced our understanding of biology. Although significant progress has recently been made in optical microscopy to break the diffraction-limit barrier, reliance of such techniques on fluorescent labeling technologies prohibits quantitative 3D imaging of the entire contents of cells. Cryoelectr…
Molecular dynamics simulations with coarse-grained and/or simplified Hamiltonians are an effective means of capturing the functionally important long-time and large-length scale motions of proteins and RNAs. Structure-based Hamiltonians, simplified models developed from the energy landscape theory of protein folding,…
Abstract A 3D distinct lattice spring model (DLSM) is proposed where matter is discretized into individual particles linked by springs. The presented model is different from the conventional lattice spring models where a shear spring is introduced to model the multibody force by evaluating the spring deformation from…
In this perspective, we present an overview of nanoscience applications in catalysis, energy conversion, and energy conservation technologies. We discuss how novel physical and chemical properties of nanomaterials can be applied and engineered to meet the advanced material requirements in the new generation of chemica…
This work designed a novel platform for effective sensing of biomolecules by fluorescence resonance energy transfer (FRET) from quantum dots (QDs) to graphene oxide (GO). The QDs were first modified with a molecular beacon (MB) as a probe to recognize the target analyte. The strong interaction between MB and GO led to…
Single crystals of the title compound, K(2)Al(2)P(8)O(24), were obtained by solid-state reaction. The monoclinic structure is isotypic with that of the Ga(III) analogue and is built of eight-membered phosphate ring anions P(8)O(24) (8-) (2/m symmetry) isolated from each other and further linked by isolated AlO(6) octa…
Experiments which determine the product of (W/e)air, the average energy deposited per coulomb of charge of one sign released by an electron coming to rest in dry air, and (LDelta/rho)Ca, the Spencer-Attix mean restricted mass collision stopping-power ratio for graphite to air, in a 60Co or 137Cs beam are reanalysed. C…
The interactions of low-energy (5-50 eV) electrons with acetylene-d(2) (C(2)D(2)) adsorbed on the Si(111)-(7x7) surface have been examined by monitoring the stimulated desorption products. These include primary cation desorbates, D(+) and C(2)D(2)(+) (C(2)HD(+)), the fragment ion C(2)D(+), smaller amounts of C(2)(+),…
A new Sb-based type-I clathrate family involving group 11 or 12 elements has been studied by density functional theory (DFT) calculations. The hypothetical Cu/Ag−Sb- and Zn/Cd−Sb-based compounds are studied in stoichiometry, site preference, and electronic structure. The transport properties of some of the energetical…
With the advent of structural genomics a variety of crystallization techniques have been automated and applied to high-throughput pipelines, yet seeding, which is the most common and successful optimization method, is still being performed predominantly manually. The aim of this study was to devise simple automated se…
The electronic structure and optical properties of the complex hydrides Ca2FeH6, Ca2RuH6, Mg2FeH6, Mg2RuH6, Sr2FeH6, Sr2RuH6 and Sr2OsH6 were studied using first-principles calculations. Optical spectra of the hydrides were compared with those of SiN x , In2O3 and ZnO determined from theoretical calculations and measu…
Abstract The investigations on the formation of mixed crystals of ammonium dihydrogen orthophosphate (ADP) and potassium dihydrogen orthophosphate (KDP) i.e. potassium ammonium dihydrogen phosphate, K 1‐x (NH 4 ) x H 2 PO 4 have been presented in this paper. Pure and mixed crystals of ADP and KDP have been grown by sl…
In this paper we discuss and interpret the results of shear bond strengths achieved after the use of two silane coupling agents with isocyanato functionality, viz. 3-isocyanatopropyltrimethoxysilane and 3-isocyanatopropyltriethoxysilane. The silanes were used alone and also blended with a non-functional cross-linking…
We have synthesized monodisperse “hairy rod oligomers” based on oligo( p -benzamide)s carrying alkyl side chains and conjugated them with polydisperse poly(ethylene glycol) (PEG) chains. The well-defined oligomers were synthesized from 4-amino-2-hexyloxybenzoic acid using a commercial peptide synthesizer. The PEG conj…
This study compares the effects of hollow polymeric microspheres (PHMS) on specific mechanical properties and thermal properties of glass, basalt, and carbon woven fabric reinforced vinyl ester composites. The specific flexural and specific impact strengths of the composites were marginally increased with the addition…
Detailed similarities between polarization states of light and ballistic charge carriers in graphene are derived. Based on these, the optical equivalent of quantum wavefunctions, the Dirac equation, and the effect of an electrostatic potential are found, and the quantum analogs of the refractive index of light and of…
Low-temperature heat capacity and oriented single-crystal field-cooled and zero-field-cooled magnetization data for the single-molecule magnet [Ni(hmp)(dmb)Cl](4) are presented that indicate the presence of ferromagnetic ordering at approximately 300 mK, which has little effect on the magnetization relaxation rates.
The effect of plasma treatments with oxygen and argon gases on some properties of polyamide 6 fibers is thoroughly investigated. The treated fabric with oxygen plasma is further treated with some metal salts solutions such as copper sulfate, nickel sulfate, and silver nitrate to study their effect on the antibacterial…