Materials Literature
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We use the density-functional theory to calculate the total energy of mixed crystals (Ga,Mn)As with a small concentration of various donors. We find that the formation energy of Mn depends strongly on the partial concentrations of Mn in the substitutional and interstitial positions, and on the concentration of other d…
Over the last decade advances in high temperature superconducting (HTS) materials have generated a renewed optimism in the use of this technology in future high-power applications including motors, generators, and power transmission. The most promising superconducting material, YBa2Cu3O6+x (YBCO), has demonstrated cur…
Natural fibre-based composites have been intensely studied in the last years due to their specific properties and their clearly positive environmental impact. Other advantages of using vegetable fibres are related to their economical production and processing, their safe handling and working conditions. Therefore, lig…
Abstract Summary: This paper reviews recent approaches for making intumescent systems. The mechanisms of action involving intumescence are described and commented on. Synergistic aspects using zeolites and organoclays are also considered and discussed. New strategies are examined on the basis of the mechanism of intum…
We calculate the resonant electronic Raman scattering for the Falicov-Kimball model near the Mott transition on a hypercubic lattice. The solution is exact, and employs dynamical mean field theory.
At present, there is no direct experimental evidence that primary silica particles, which exist only transiently for a few seconds during the Stöber silica synthesis, can be stable in aqueous solutions. In the present work, we show that primary silica particles are formed spontaneously after the dissolution of diglyce…
Large-scale atomistic simulations are performed to study different mechanisms of plastic deformation in uncapped submicron thin polycrystalline copper films. It was recently shown that diffusional mass transport along grain boundaries in thin films leads to the formation of a novel defect identified as a diffusion wed…
Calculating the Peierls energy and Peierls stress from atomistic simulations of screw dislocation dynamics: application to bcc tantalum, Guofeng Wang, Alejandro Strachan, Tahir Çağin, William A GoddardIII
A cooling profile for a seeded pharmaceutical crystallization designed to achieve a desired mean crystal size is found by minimizing the batch operating time subject to a crystallization model. In many systems, optimizing a characteristic of the product crystal size density is the usual objective. This objective is no…
The change in the stability and conformational dynamics of a collagen-like microfibril segment (CMS), 23 amino acid residues long (around 5[3(GLY−X−Y) 8 ]), as a result of the interaction with water, formaldehyde, and gallic acid is studied by performing a series of nanosecond molecular dynamics simulations. Major cha…
Benzo[1,2,3]trichalcogenoles with two bromine atoms on the benzene ring, 5,6-dibromo-4,7-diethylbenzo[1,2,3]trichalcogenoles (1a) and (1b) (chalcogen: 1a = S; 1b = Se), were first prepared by treating 2,3,5,6-tetrabromo-1,4-diethylbenzene (TBDEB) with elemental sulfur or amorphous selenium in DBU at 140 degrees C (for…
We report a simple approach to actively control the formation of the self-assembled colloidal crystals in the microfluidic networks using a combination of electrocapillary forces and evaporation-induced self-assembly. Using this scheme, we can not only selectively fabricate the colloidal crystals in the desired channe…
[structure: see text] Modified 1-benzylisoquinoline N-oxides can operate as molecular logic gates. The combination of dual-channel fluorescence emissions and the preferred interaction for selected chemical inputs allows one to design multifunction and self-reprogrammable molecular logic gates.
The synthesis and magnetic properties of the compound [Mn(22)O(6)(OMe)(14)(O(2)CMe)(16)(tmp)(8)(HIm)(2)] 1 are reported. Complex 1 was prepared by treatment of [Mn(3)O(MeCO(2))(6)(HIm)(3)](MeCO(2)) (HIm = imidazole) with 1,1,1-tris(hydroxymethyl)propane (H(3)tmp) in MeOH. Complex 1.2MeOH crystallizes in the orthorhomb…
Three novel magnesium aryloxides, [(MCIMP) 2 Mg 2 (THF)] 2 ( 1 ), [(EDBP)Mg(Et 2 O)] 2 ( 2 ), and [(EDBP)Mg(THF)] 2 ( 3 ), have been synthesized by the reaction of 2,2‘-methylenebis(4-chloro-6-isopropyl-3-methylphenol) (MCIMP−H 2 ) or 2,2‘-ethylidenebis(4,6-di- tert -butylphenol) (EDBP−H 2 ) with Mg n Bu 2 in diethyl…
We have synthesized samples of the misfit-layered [CoCa 2 O 3 ] q CoO 2 compound with three different oxygen contents and characterized them by both wet-chemical and thermogravimetric analyses for the determination of precise oxygen content, and by synchrotron X-ray diffraction for the precise determination of the mag…
Two highly dipolar merocyanine dyes were tethered by a rigid tris(n-dodecyloxy)xylylene unit that preorganizes the dyes for a supramolecular polymerization process through intermolecular aggregation of the dyes. UV/vis spectroscopy revealed a solvent dependent equilibrium between monomeric dyes and two different types…
We have proposed the phenomenological description of polarization switching peculiarities in ferroelectric semiconductors with charged defects and prevailing extrinsic conductivity. Exactly we have modified Landau-Ginsburg approach shown that the macroscopic state of the aforementioned inhomogeneous system can be desc…
The spherulite growth of stereocomplex crystallites in the blend from low-molecular-weight poly(L-lactide) [i.e., poly(L-lactic acid) (PLLA)] and poly(D-lactide) [i.e., poly(D-lactic acid) (PDLA)] from the melt, together with that of the homocrystallites in pure PLLA and PDLA films, was investigated using polarization…
New synthetic methods for heterocyclic 1,3,2-dithiazolyl (DTA) radicals have been developed, and trends in the molecular spin distributions and electrochemical properties of a series of DTA radicals are reported. The crystal structures of [1,2,5]thiadiazolo[3,4-f][1,3,2]benzodithiazol-2-yl (TBDTA) and [1,3,2]pyrazinod…