Materials Literature
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1H and 15N NMR studies have been undertaken on complexes of Lactobacillus casei dihydrofolate reductase (DHFR) formed with analogues of the antibacterial drug brodimoprim (2,4-diamino-5-(3', 5'-dimethoxy-4'-bromobenzyl)pyrimidine) in order to monitor interactions between carboxylate groups on the ligands and basic res…
Amorphous WO 3 films, doped with phosphorus, have been synthesized by chemical vapor deposition of volatile, low-melting P-substituted tungsten carbonyls. The presence of a small quantity of dopant released by the precursor during its decomposition is sufficient to inhibit the crystallization of the tungsten oxide on…
Chitosan crystallization, performed by simple drying of an oligomer or polymer solution on a glass or mica surface, was studied at room temperature. Polarizing microscopy revealed the formation of two-dimensional spherulites that were shown to have a negative birefringence. After metal shadowing, electron microscopy i…
We investigated binary low-molecular-weight glass formers as model systems for mixtures of small and large molecules. Tricresyl phosphate (TCP) in oligomeric styrenes (OS), benzene in OS and polystyrene (PS), and benzene in TCP were studied by applying dielectric spectroscopy as well as 1 H, 2 H, and 31 P NMR spectros…
The reaction of mononuclear [LFe(III)] where L represents the trianionic ligand 1,4,7-tris(4-tert-butyl-2-mercaptobenzyl)-1,4,7-triazacyclononane with NiCl(2).6H(2)O and subsequent oxidations with [Ni(III)(tacn)(2)](ClO(4))(3) (tacn = 1,4,7-triazacyclononane) and PbO(2)/methanesulfonic acid produced an isostructural s…
An overview of the physics of glassy polymers and the relationships between molecular mechanisms and macroscopic physical, mechanical and transport properties of polymer glasses is presented. The importance of local translational and/or rotational motions of molecular segments in the glass is discussed in terms of the…
The dynamic viscoelastic properties of polypropylene (PP)–maleated PP blends in the molten state have been investigated with a dynamic mechanical thermal analyzer (PL-DMTA MKII) at a frequency range (ω) of 0.6 ∗︁ 10−1–3.14 ∗︁ 102 rad s−1. In the study, the blends were prepared by melt-blending in a twin-screw extruder…
Structure development during crystallization of isotactic polypropylene (iPP) at low undercooling is studied by small-angle light scattering (SALS) and light transmission. The structure development is related to network formation (gelation) as previously measured on the same sample in dynamic mechanical experiments. C…
A new cation deficient hexagonal perovskite with the unusual polytype 7H (hhchhcc) has been obtained in the Ba−Mo−Nb−O system for the Ba 7 Nb 4 MoO 20 composition. It crystallizes in the P 3̄ m 1 space group (No. 164) with hexagonal lattice parameters a = 5.8644(2) Å and c = 16.5272(4) Å. The crystal structure has bee…
It is crucial to have a good phenomenological model of electronic stopping power for modeling the physics of ion implantation into crystalline silicon. In the spirit of the Brandt-Kitagawa effective charge theory, we develop a model for electronic stopping power for an ion, which can be factorized into (i) a globally…
We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare event algorithm that allows statistically reliable results to be obtained over a r…
We simulate dopant profiles for phosphorus implantation into silicon using a new model for electronic stopping power. In this model, the electronic stopping power is factorized into a globally averaged effective charge Z1*, and a local charge density dependent electronic stopping power for a proton. There is only a si…
The nonlinear magneto-optical Kerr-effect (NOLIMOKE) is determined for freestanding Fe monolayers with several in-plane structures from first principles. Based on the theory of nonlinear magneto-optics by Hübner and Bennemann [Phys. Rev. B, {\bf 40}, 5973 (1989)] we calculate the nonlinear susceptibilities of the mono…
We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational overhead, plus a rare event algorithm to give statistical accuracy over severa…
A limited mobility nonequilibrium solid-on-solid dynamical model for kinetic surface growth is introduced as a simple description for the morphological evolution of a growing interface under random vapor deposition and surface diffusion bias conditions. Simulations using a local coordination dependent instantaneous re…
The short-time stability of concentration profiles in coherent periodic multilayers consisting of two components with large miscibility gap is investigated by analysing stationary solutions of the Cahn-Hilliard diffusion equation. The limits of the existence and stability of periodic concentration profiles are discuss…
The thermal growth of silicon oxide films on Si in dry O2 is modelled as a dynamical system, assuming that it is basically a diffusion-reaction phenomenon. Relevant findings of the last decade are incorporated, as structure and composition of the oxide/Si interface and O2 transport and reaction at initial stages of gr…
We statistically reconstruct a three-dimensional model of a tungsten-silver composite from an experimental two-dimensional image. The effective Young's modulus ($E$) of the model is computed in the temperature range 25-1060^o C using a finite element method. The results are in good agreement with experimental data. As…
We analyzed the atomic models of 75 X-ray structures of protein-nucleic acid complexes with the aim of uncovering common properties. The interface area measured the extent of contact between the protein and nucleic acid. It was found to vary between 1120 and 5800 A2. Despite this wide variation, the interfaces in comp…
Carboxylate-modified gold nanoparticles have been synthesized in a single-phase system based on the reduction of hydrogen tetrachloroaurate(III) by sodium borohydride in methanol using mercaptosuccinic acid (MSA) as the stabilizing thiol ligand. Five samples with diameters of 10.2, 10.8, 12.8, 19.4, and 33.6 Å have be…