Materials Literature
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We have investigated the structural stability and magnetism for a set of compounds Fe(n+1)AC(n) (n = 1, 2, 3, and A = Al, Si, Ge) using ab initio theory. From our calculation, we have shown that some Fe(n+1)AC(n) phases (n = 2) with the general MAX phase formula and a layered hexagonal structure that belongs to space…
Bacteria and yeast rely on either homoserine transsuccinylase (HTS, metA) or homoserine transacetylase (HTA; met2) for the biosynthesis of methionine. Although HTS and HTA catalyze similar chemical reactions, these proteins are typically unrelated in both sequence and three-dimensional structure. Here we present the 2…
The adsorption of atomic and molecular hydrogen on armchair and zigzag boron carbonitride nanotubes is investigated within the ab initio density functional theory. The adsorption of atomic H on the $\mathrm{B}{\mathrm{C}}_{2}\mathrm{N}$ nanotubes presents properties which are promising for nanoelectronic applications.…
Summary Polyethylene terephthalate (PET) is one of the packaging materials that is widely used for packaging of soft drinks. PET may contain acetaldehyde which is a thermal degradation product, and hence acetaldehyde may migrate into the product in the package. In this study, the migration of acetaldehyde from PET bot…
Ever stronger environmental concerns prompt the research in the area of heterogeneous catalysis to play an ever more crucial role to produce ever cleaner fuel from the refining of petroleum effluents. The catalytic active phase is often used in a dispersed state over a porous oxide material. This paper is a review of…
The acetonitrile/anatase(101) interface can be considered a prototypical interface between an oxide and a polar aprotic liquid, and is common in dye sensitized solar cells. Using first principles molecular dynamics simulations of a slab of TiO(2) in contact with neat acetonitrile (MeCN), the liquid structure near this…
Polyhydroxyalkanoates (PHAs) composed of a mixture of short-chain-length-medium-chain-length (SCL-MCL) hydroxyacyl monomers are biologically produced polyesters that have properties ranging from thermoplastic to elastomeric, dependent on the molar ratio of SCL to MCL monomers incorporated into the copolymer. Because o…
Molecular dynamics simulations are presented for the self-diffusion coefficient of water in aqueous sodium chloride solutions. At temperatures above the freezing point of pure water, the self-diffusion coefficient is a monotonically decreasing function of salt concentration. Below the freezing point of pure water, how…
We present a fabrication method for freestanding complex 3D carbon microstructures utilizing a lithogaphy step and a heating step. We developed two fabrication methods for multi-level 3D SU-8 microstructures, which were used as polymer precursors in a carbonization process. In one method, multiple SU-8 layers were suc…
The attachment of low T g poly( n -butyl acrylate) polymers ( M n 4100 to 13 100) to naphthopyran photochromic dyes provided large tunable improvements in their photochromic performance in a rigid thermoset host polymer matrix. Both coloration and decoloration speeds were greatly increased, with the critical t 1/2 dec…
Abstract The wetting diameter and life time of a water droplet on the surface of a bare, ZSM‐5 coated, and Zeolite‐A coated stainless steel 304 substrate at different initial surface temperatures was experimentally studied. ZSM‐5 and Zeolite‐A coated SS‐304 are more much more hydrophilic than bare stainless steel 304…
Abstract We have investigated polarization reversal and charge transfer effects by a grounded tip on 50 nm thick ferroelectric thin films using piezoelectric force microscopy and Kelvin force microscopy. We observed the polarization reversal in the center of written domains, and also identified another mechanism, whic…
Abstract The incorporation of hydrogen within ultrananocrystalline diamond/amorphous carbon composite films has been investigated by nuclear reaction analysis (NRA) and Fourier transform infrared spectroscopy (FTIR). The film bulk contains ca. 7.5–8% H (for a deposition temperature of 600 °C), while the H concentratio…
We perform a systematic study of electronic structures based on the ab initio calculations for single component molecular metals, Ni(tmdt) 2 , Au(tmdt) 2 , Au(tmstfdt) 2 , Cu(dmdt) 2 , and Zn(tmdt) 2 . First, we discuss the central metal dependence of the character of states around highest occupied molecular orbital (…
The mechanical instabilities and viscoelastic response of individual multiwalled carbon nanotubes and nanofibers (MWCNTs/Fs) under uniaxial compression are studied with atomic force microscopy. Specific buckling events are evident by regimes of negative stiffness, i.e., marked drops in force with increasing compressio…
We report chemically synthesized highly crystalline lanthanum strontium manganite (LaSrMnO3) and Eu-doped Y2O3 and their composites. The synthesis yields nanoparticles of size 30–40nm. Magnetic measurements performed on nanoparticles and composites show magnetic transition at about 370K with a superparamagnetic behavi…
Abstract New thermoplastic segmented poly(thiourethane‐urethane)s (SPTUUs) were prepared by a one‐step melt polymerization from 20 to 80 mol % poly(tetramethylene oxide) of $\overline M _{\rm n}$ = 1000 or poly(hexamethylene carbonate) diol (PHCD) of $\overline M _{\rm n}$ = 860 as soft segments, hexamethylene diisocy…
PURPOSE: To compare three new macromolecular polyethylene glycol (PEG) -core dendrimeric gadolinium(Gd)-based MRI contrast agents for their applicability in quantitative assays of endothelial leakiness and tissue vascular density for the differentiation of cancer from normal soft tissues. MATERIALS AND METHODS: Thirty…
Abstract Peptide/polymer hybrid molecules consisting of poly(butylacrylate) chains, covalently attached to a cyclic D‐alt‐L‐octapeptide, were prepared by the in situ ATRP of butylacrylate using a cyclic peptide that was modified at three distinct positions with an initiator group. The apparent molar mass of the peptid…
The properties of a single layer of h-BN on top of a Rh(111) surface are discussed in terms of an ab initio generated force field approach as well as by direct ab initio density-functional theory (DFT) calculations. A single-layer model for the h-BN/Rh(111) nanomesh, in contrast to a previously considered (incomplete)…