Materials Literature
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Abstract Summary: This work presents the first synthesis of a new polymer obtained by catalytic addition of the SiH groups of a poly[methyl(H)silane‐ co ‐methylphenylsilane] backbone to an N ‐(allyl)cycloimmonium salt. This hybrid polymer was characterized by spectroscopic analysis, thermogravimetric analysis and gel…
The present article focuses on theoretical elucidation of possible effect of mechanical deformation on spatio-temporal emergence of unusual polymer morphology subjected to quiescent isothermal crystallization conditions. The present theory developed is based on a phase field model consisted of non-conserved time depen…
A new low dielectric constant (k) material suited to electronic materials applications was developed using hollow keratin fibers (HF) and chemically modified soybean oil. High-speed microelectronics is facilitated by preventing the “rubber necking,” or slow-down of electrons on the printed wires through the use of low…
Abstract Summary: The effectiveness of some thermoplastic elastomers grafted with maleic anhydride (MA) or with glycidyl methacrylate (GMA) as compatibilizer precursors (CPs) for blends of low density polyethylene (LDPE) with polyamide‐6 (PA) has been studied. The CPs were produced by grafting different amounts of MA…
Progress is reported on several questions that bedevil understanding of granular systems: (i) are the stress equations elliptic, parabolic or hyperbolic? (ii) how can the often-observed force chains be predicted from a first-principles continuous theory? (iii) How to relate insight from isostatic systems to general pa…
We have carried out shear-deformation simulations on amorphous Mg-Cu systems at zero temperature and pressure, containing 2048-131072 atoms. At the largest size a smooth stress-strain curve is obtained with a well-defined flow stress. In the smallest system there are severe discontinuities in the stress-strain curve c…
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…