Materials Literature
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The present work outlines the implementation and performance of two cost efficient post-SCF extensions into the third-order SCC-DFTB code. The first one, the charge model 3 (CM3), corrects for errors in bond dipoles for an improved description of molecular charge distribution as compared to the standard Mulliken parti…
A series of novel lipids with designed functionalities were synthesized. These lipids are based on conjugation of α-amino acids and their esters, cationic, anionic, neutral, and photochromic moieties to the lipophilic 9-cis octadecenyl chains by amide, ester, thioester, or amine bonds. Because of the plasticity of lip…
Despite the pre-operative availability of well-defined criteria to create a primary arteriovenous fistula (AVF) a high early failure/missing maturation is complained worldwide. Based on new results from basic research using numerical techniques, the authors try to guide attention to a widely neglected field in publish…
MauG catalyzes posttranslational modifications of methylamine dehydrogenase to complete the biosynthesis of its protein-derived tryptophan tryptophylquinone (TTQ) cofactor. MauG possesses a five-coordinate high-spin and a six-coordinate low-spin ferric heme, the latter with His-Tyr ligation. Replacement of this tyrosi…
In this work we present a theoretical investigation of the attachment of catechol and isonicotinic acid to the rutile-TiO(2)(110) surface. These molecules can be considered as prototypical dyes for use in Grätzel type dye sensitised solar cells (DSCs) and are often employed as anchoring groups in both organic and orga…
Aqueous microdroplets introduced in ionic liquids (ILs) provide unique interfaces where surface-modified protein microcapsules are spontaneously formed at systemic temperature. The susceptibility of proteins to form microcapsules at the water-IL microinterface depends on protein species and is related to the number of…
Abstract In the present work, the mechanical properties of poly(2‐hydroxyethyl methacrylate) (PHEMA) such as ultimate strength, ultimate strain and shear modulus under compression were measured. Mathematical models for hyperelastic materials, which are often used to study rubbers or tyres and include the Mooney–Rivlin…
Abstract A database of toroidal momentum transport on five tokamaks, Alcator C-Mod, DIII-D, JET, NSTX and JT-60U, has been constructed under a wide range of conditions in order to understand the characteristics of toroidal momentum transport coefficients, namely the toroidal momentum diffusivity ( χ φ ) and the pinch…
A study of the microstructural characteristics of laser arc hybrid welded nickel based IN738 superalloy was performed. Laser arc hybrid welding produced a desirable weld profile in the alloy, similar to what is usually obtained during laser beam welding, and no cracking occurred exclusively in the fusion zone. Element…
An investigation of the precise determination of melting temperature in the modified Lennard-Jones system under pressure-free conditions [Y. Asano and K. Fuchizaki, J. Phys. Soc. Jpn. 78, 055002 (2009)] was extended under finite-pressure conditions to obtain the phase diagram. The temperature and pressure of the tripl…
We have analyzed the dynamic phase transition of the kinetic Ising model in mean-field approximation by means of an analytical approach. Specifically, we study the evolution of the system under the simultaneous influence of time-dependent and time-independent magnetic fields. We demonstrate that within the approximate…
Fundamental insight regarding what drives polymer blend immiscibility/miscibility requires understanding the enthalpic and entropic contributions to the free energy of mixing. In this modeling investigation we show that two quantities, connected to the molecular characterization parameters, serve as separate “controls…
Abstract Numerical modeling and comparison to experiment in the materials for which suitable parameters have been measured confirm that three of the most important material parameters for predicting proportionality and the related host‐dependent light yield (LY) of scintillators are (i) the carrier diffusion coefficie…
We propose a method for enhancing depth-of-field, in which the spot size on a marginal depth plane is reduced. This method is implemented in a projection-type integral imaging system using a negative lens array without a diffuser. Numerical simulation results show that the spot size is merely 5.7% of that in a convent…
The solubilities of electrolyte mixtures ternary systems KCl + RbCl + H 2 O and KCl + MgCl 2 + H 2 O at 348.15 K were obtained by isothermal evaporation method. The corresponding physicochemical properties of the solution such as density and refractive index were also determined. The Scherinemakers’ wet residue method…
Printable non-volatile polymer memories are fabricated with solution-processed nanocomposite films of poly(styrene-block-paraphenylene) (PS-b-PPP) and single-wall carbon nanotubes (SWNTs). The devices show stable data retention at high temperatures of up to 100 °C without significant performance degradation due to the…
Abstract Carbon nanotubes (CNTs) are grown on PAN‐based carbon fibers by means of catalytic chemical vapor deposition technique. By using catalytic thermal decomposition of hydrocarbon, CNTs can be grown in the temperature range of 650–750 °C. However, carbon fibers suffer significant damages resulting in decrease of…
The high-pressure behavior of zircon-structured YPO 4 (with/without Eu 3+ doping) nanoparticles was examined at room temperature using in situ synchrotron X-ray diffraction (XRD) and photoluminescence (PL) measurements. In contrast with the reported XRD results of bulk YPO 4 upon compression, the nanoparticles showed…
The study of the magnetic properties of Co nanoparticles (with an average diameter of 10.3 nm) grown using a gas-phase aggregation source and embedded in Au and V matrices is presented. We investigate how the matrix, the number of embedded nanoparticles (counted by coverage percentage), the interparticle interactions…
We study the interaction between two neutral plane-parallel dielectric bodies in the presence of a highly asymmetric ionic fluid, containing multivalent as well as monovalent (salt) ions. Image charge interactions, due to dielectric discontinuities at the boundaries, as well as effects from ion confinement in the slit…