Materials Literature
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A series of mutants of chymotrypsin inhibitor 2 (CI2), at residues that interact with the inhibited enzyme subtilisin BPN', were studied to determine the relative importance of intermolecular contacts on either side of the scissile bond. Mutants were tested for inhibition of subtilisin, rates of hydrolysis by subtilis…
The linear and nonlinear optical properties of the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal have been evaluated using semiempirical quantum chemistry techniques. The scheme includes (i) the evaluation of the polarizability and first hyperpolarizability of increasingly large one-dimensional, two-dimensional, and…
For insight into the structure and dynamics of phases emerging upon crossing the metastability/instability boundary we monitor with optical microscopy, in real time and in real space, the generation of a dense liquid phase in high-concentration solutions of the protein lysozyme after temperature quenches into thermody…
The temperature dependence of the thermal conductivity of porous, nanostructured alumina has been measured. It is shown that this dependence can be described with a single parameter, the value of which depends on the intergrain boundary structure and is independent of the grain size and porosity.
Using first principles calculations based on gradient corrected density functional theory we show that Mn atoms, which couple ferromagnetically in bulk Ga1-xMnxN, couple antiferromagnetically on its surface. This change in magnetic behavior is brought about by a contraction of the Mn-Mn and Mn-N bond lengths, which is…
Abstract This paper presents an innovative design of a tandem extrusion system for fine‐celled foaming of plastic/wood‐fiber composites using a physical blowing agent (PBA). The plastic/wood‐fiber composites utilize wood‐fibers (WF) as a reinforcing filler in the plastic matrix and are known to be advantageous over th…
The controlled nanocrystallization of as-milled glassy ${\mathrm{Pr}}_{40}{\mathrm{Fe}}_{30}{\mathrm{Co}}_{15}{\mathrm{Al}}_{10}{\mathrm{B}}_{5}$ leads to a Curie temperature of $625\phantom{\rule{0.3em}{0ex}}\mathrm{K}$, a magnetic remanence ratio of 0.55, and a very high coercivity of $29\phantom{\rule{0.3em}{0ex}}\…
The effect on the electrochemical oxidation and reduction potentials of 5,10,15,20-tetrakis(benzo-15-crown-5)porphyrin (TCP) and its metal derivatives (MTCP; M = Mg(II), VO(IV), Co(II), Ni(II), Cu(II), Zn(II), Pd(II), Ag(II)) upon potassium ion induced dimerization of the porphyrins was systematically performed in ben…
The first experimental evidence for the existence of image-potential states in carbon nanotubes is presented. The observed features constitute a new class of surface image states due to their quantized centrifugal motion. Measurements of binding energies and the temporal evolution of image state electrons were perform…
Highly luminescent and photostable CdS:Mn/ZnS core/shell quantum dots are not water soluble because of their hydrophobicity. To create water-soluble quantum dots by an appropriate surface functionalization, CdS:Mn/ZnS quantum dots synthesized in a water-in-oil (W/O) microemulsion system (reverse micelles) were consecu…
Broadband dielectric measurements for 65 wt % ethylene glycol oligomer (EGO)-water mixtures with one to six repeat units of EGO molecules were performed in the frequency range of 10 microHz-10 GHz and the temperature range of 128-298 K. In the case of the water-EGO mixtures with one and two repeat units of the EGO mol…
Abstract A new diamine containing isopropylidene, methyl substituted arylene ether, and trifluoromethyl groups, 2,2‐bis[4‐(2‐trifluoromethyl‐4‐aminophenoxy)‐3,5‐dimethylphenyl]propane (BTADP), was synthesized and used in preparation of a series of polyimides by direct polycondensation with various aromatic tetracarbox…
We describe a simple photochemical process which allows fluoropolymers to be chemically bound at room temperature onto SiO2 surfaces. To achieve this, at first a benzophenone silane is used to form a self-assembled monolayer on the surface of the substrate, which is subsequently coated with the fluoropolymer and irrad…
We have carried out a systematic study of oxygen vacancy formation on the TiO2 (110) surface by means of plane-wave pseudopotential density-functional theory calculations. We have used models with the mean number of vacancies per surface unit cell being theta=0.25 and theta=0.5. The study comprises several kind of vac…
The thermally induced decomposition of Prussian Blue, Fe 4 [Fe(CN) 6 ] 3 (PB), was studied in air at 250 and 350 °C. Amorphous Fe 2 O 3 nanoparticles, cubic bixbyite β- and cubic spinel γ-Fe 2 O 3 (maghemite) polymorphs, have been identified as the products of the decomposition under different reaction conditions. 57…
Virtual screening: Based on parameters which do not have to be measured, sets of attributes for solids are derived and used to predict whether a catalyst falls into one of five performance classes in propene oxidation, with a predictive power substantially exceeding the statistically expected values (see table (a conf…
Many biological and synthetic materials self-assemble into helical or twisted aggregates. The shape is determined by a complex interplay between elastic forces and the orientation and chirality of the constituent molecules. We study this interplay through Monte Carlo simulations, with an accelerated algorithm motivate…
Abstract Dynamic mechanical analysis (DMA) was used to study the miscibility and various transitions (α, β, and γ) in binary blends of ethylene vinyl acetate copolymer (EVA) with low‐density polyethylene (LDPE) and high‐density polyethylene (HDPE). Addition of a rubbery phase, such as EVA, reduced all the transition t…
The Polymer Reference Interaction Site Model (PRISM) theory is employed to investigate structure, effective forces, and thermodynamics in dense polymer-particle mixtures in the one and two particle limit. The influence of particle size, degree of polymerization, and polymer reduced density is established. In the ather…
We show that a dissipative current component is present in the dynamics generated by a Liouville-master equation, in addition to the usual component associated with Hamiltonian evolution. The dissipative component originates from coarse graining in time, implicit in a master equation, and needs to be included to prese…