Materials Literature
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We have carried out extensive equilibrium molecular dynamics simulations to study the structure and the interfacial properties in the liquid-vapor phase coexistence of partially miscible binary Lennard-Jones mixtures. By analyzing the structural properties as a function of the miscibility parameter, alpha, we found th…
The crystal structure of [d(CGCAAATTTGCG)]2 has been determined to 1.5 A resolution, representing the first high-resolution structure of this DNA fragment. The ion interactions are novel. A spermine molecule replaces a Mg2+ observed in analogous structures. Unlike lower-resolution structures, the minor groove is narro…
Spin probe water solutions were adsorbed onto differently treated micelle-templated silicas (MTS) of different pore sizes to analyze the hosting ability of the MTS surface toward different organic molecules. The MTS synthesis was performed at 388 K by self-assembly of inorganic silica and micelles of cetyltrimethylamm…
The effect of the grain-shape (‘morphological’) texture of a polycrystal on the mechanical elastic constants and diffraction (X-ray) stress factors is investigated. To this end, the Eshelby–Kröner grain interaction model originally devised for polycrystals consisting of spherical grains is extended to ellipsoidal grai…
The electron spin dynamics associated with the photoinduced intramolecular electron transfer (ET) in a covalently linked malonate-strapped zinc porphyrin−fullerene (ZnP−C 60 ) dyad with “parachute” geometry was studied by time-resolved electron paramagnetic resonance (TREPR) spectroscopy. Studies were carried out in w…
The present authors have recently reported the atomic structure of ⟨011⟩ type II twin in NiTi shape memory alloy. In the present research, the atomic structure of ⟨011⟩ type II twin is further studied by using HRTEM in combination with atomic image simulation. Based on the model of type II twin constructed, the simula…
A low-temperature grafting approach using two Cu I molecular precursors ([CuOSi(O t Bu) 3 ] 4 and [CuO t Bu] 4 ) and a high-temperature exchange reaction using CuCl were utilized with a mesoporous silica support (SBA-15) to investigate the effects of catalyst preparation on the nature of copper−support interactions an…
We calculate the concentration-concentration partial structure factor ${S}_{\mathrm{CC}}(k)$ and the charge-charge structure factor ${S}_{\mathrm{zz}}(k)$ of liquid $\mathrm{Si}{\mathrm{O}}_{2}$, amorphous $\mathrm{Si}{\mathrm{Se}}_{2}$ and liquid $\mathrm{Ge}{\mathrm{Se}}_{2}$ using first-principles molecular dynamic…
We use a diarylethene with solution-stable open and closed forms (1,2-bis(2-methylbenzo[ b ]thiophen-3-yl) hexafluorocyclopentene), BTF6, as a photochromic energy transfer quencher of the metal-to-ligand charge-transfer (MLCT) based luminescence in [Ru(dpp) 3 ] 2+, dpp = 4,7-diphenyl-1,10-phenanthroline. As only the c…
The basic structure of alpha-LiFeO2, lithium iron oxide, is a cubic NaCl-type structure with a lattice constant of 0.42 nm; some short-range ordering characterized by octahedral clusters exists. The local structure of the short-range ordering was investigated by transmission electron microscopy and electron diffractio…
Using atom-transfer radical polymerization, we have prepared core−shell particles by grafting thermally sensitive poly( N -isopropylacrylamide) (PNIPAM) chains on a spherical polystyrene latex core (with a radius of ∼287 nm) via the “grafting-from” approach. As the temperature increases from 25 °C to 35 °C, the PNIPAM…
The DD4 mRNA of the penaeid prawn Penaeus japonicus was shown previously to be expressed in the epidermis adjacent to the exoskeleton specifically during the post-moult period, when calcification of the exoskeleton took place. The encoded protein possessed a Ca2+-binding site, suggesting its involvement in the calcifi…
A molybdenum chloromethoxide was prepared by reaction of MoCl 5 with methanol. By water addition, a sol was obtained that was stable on a month time scale. The sols were characterized by UV−vis and Raman spectroscopy, showing that upon water addition hydrolysis takes place but without extensive condensation, explainin…
The local structures of amorphous phases of piroxicam were studied to explain differences in their recrystallization behavior, which we reported earlier (Sheth, A. R.; Bates, S.; Muller, F. X.; Grant, D. J. W. Polymorphism in piroxicam. Cryst. Growth Des., in press). The differences between the structures of form I (…
The kinetics of the isoprene−OH/OD reaction in the presence of O 2 and NO have been studied using laser photolysis/laser-induced fluorescence. We report pressure and temperature-dependent rate constants for the addition of OH/OD to isoprene are in good agreement with previous studies. On the basis of simulations to OH…
A new cholesterol organogelator 1 was synthesized, which was confirmed as an effective gelator for various organic solvents and could self-assemble into network fibers in some organic solvents. Moreover, gelator 1 could act as templates for the synthesis of various CuS nanofibers with different helical pitches. For ex…
We used an embedded cluster method to predict and characterize possible structural types of neutral and positively charged oxygen vacancies in amorphous silica. Defects were treated at 70 different oxygen sites of continuous random network amorphous structure generated using classical molecular dynamics. The neutral v…
Polyelectrolyte multilayers consisting of poly(diallyldimethylammonium chloride) (PDADMA) and poly(sodium 4-styrenesulfonate) (PSS) were studied on a quartz crystal microbalance (QCM) utilizing a novel method to determine the elastic properties of the films. Since the multilayer was found to consist of a hard core and…
The reaction of the mixed-valent metal triangles [Mn(3)O(O(2)CR)(6)(py)(3)] (R = CH(3), Ph, C(CH(3))(3)) with the tripodal ligands H(3)thme (1,1,1-tris(hydroxymethyl)ethane) and H(3)tmp (1,1,1-tris(hydroxymethyl)propane) in MeCN, produces a family of manganese rodlike complexes whose structures are all derived from a…
In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators, by including the electron-correlation effects. The scheme is implemented entirely in the real space, using Wannier-functions as single-particle orbitals. Correlation effects are computed…