Analytical and numerical study of coupled atomistic-continuum methods for fluids

The stability and convergence rate of coupled atomistic-continuum methods are studied analytically and numerically. These methods couple a continuum model with molecular dynamics through the exchange of boundary conditions in the continuum-particle overlapping region. Different coupling schemes, including velocity–velocity, flux–velocity, velocity–flux and flux–flux, are studied. It is found that the velocity–velocity and flux–velocity schemes are stable. The flux–flux scheme is weakly unstable. The stability of the velocity–flux scheme depends on the parameter T_c which is the length of the time interval between successive exchange of boundary conditions. It is stable when T_c is small and unstable when T_c is large. For steady-state problems, the flux–velocity scheme converges faster than the other coupling schemes.     

Emergence of complex networks from diffusion on fractal lattices. A special case of the Sierpinski gasket and tetrahedron

A new approach to the assemblage of complex networks displaying the scale-free architecture is proposed. While the growth and the preferential attachment of incoming nodes assure an emergence of such networks according to the Barabási–Albert model, it is argued here that the preferential linking condition needs not to be a principal rule. To assert this statement a simple computer model based on random walks on fractal lattices is introduced. It is shown that the model successfully reproduces the degree distributions, the ultra-small-worldness and the high clustering arising from the topology of scale-free networks.     

Computation and conversion of brain pH values obtained with two algorithms of phosphorus magnetic resonance spectroscopy data analysis

The intracellular brain pH in phosphorus magnetic resonance spectroscopy is calculated using the chemical shift between the inorganic phosphate and phosphocreatine with the Henderson–Hasselbalch equations. Researchers use various mathematical formulas that have different parameters and get various results for the same input data as a consequence. Thus, the aim of this article was to determine the mathematical formulas that allow the conversion of the pH values obtained by the most popular analysis methods to each other. To determine the relationships between pH results and the applied mathematical formula, the pH values were calculated using two algorithms for the theoretical chemical shift values. The pH results were compared with each other using the appropriate t-tests. Mathematical formulas were designed to simplify the conversion of pH values obtained by two data analysis methods to each other. The pH values with were obtained this way did not differ significantly from the pH values calculated directly from the given formula. The computed mathematical formulas will make it possible to simplify pH conversions without knowing the chemical shift between inorganic phosphate and phosphocreatine but only basing on the final pH values obtained by one of the formulas.     

A simple polymer electrolyte membrane system for enrichment of low-level tritium (3H) in environmental water samples

Tritium (³H) is an essential tracer of the Earth's water cycle; yet widespread adoption of tritium in hydrologic studies remains a challenge because of analytical barriers to quantification and detection of ³H by electrolytic pre-concentration. Here, we propose a simple tritium electrolytic enrichment system based on the use of solid polymer electrolyte membranes (PEMs) that can be used to enrich ³H in 250–3000?mL environmental water samples to a 10-mL final volume. The IAEA PEM-³H system reported here can produce high enrichment factors (>70-fold) and, importantly, removes some of the deterrents to conventional ³H enrichments methods, including the use of toxic electrolysis and neutralization chemicals, spike standards, a complex electrolysis apparatus that requires extensive cooling and temperature controls, and improves precision by eliminating the need for tracking recovery gravimetrics. Preliminary results with varying operating conditions show ³H enrichments to 70-fold and higher are feasible, spanning a wide range of tritium activities from 5 to 150 TU with a precision of ～4.5?%. Further work is needed to quantify inter-sample memory and to establish lower ³H detection limits. The IAEA PEM-³H system is open source, with 3-D CAD and design files made freely available for adoption and improvement by others.     

Multicanonical Monte Carlo simulations on intramolecular micelle formation in copolymers

The formation of intramolecular micelles in copolymers with periodic sequence, where hydrophobic units (stickers) are periodically placed along the chain, is studied by using multicanonical Monte Carlo computer simulations for an off-lattice bead-rod model in three dimensions. With decreasing the temperature, a transition from random-coil conformations to micelles occurs and flower-type micelles are formed via the transition. The number of stickers forming a micelle core is limited by the excluded-volume effect of loop chains around micelle cores. By this effect, two intramolecular micelles are formed for long polymer chains with 60 bonds via the coil-to-micelle transition. By further decreasing the temperature, we find that another transition, i.e., a micelle-to-micelle transition, takes place. At this transition point, the two intramolecular micelles merge into one micelle. Furthermore, we extend the multicanonical MC method to study elastic properties of single polymer chains with strong attractive interactions under external force fields, and study how the intramolecular micellization affects the elastic property of single polymer chains.     

Influence of the Brownian step size in off-lattice Monte Carlo simulations of irreversible particle aggregation

The influence of the Brownian step size in off-lattice Monte Carlo simulations of the aggregation and gelation of spheres is studied. It is found that the kinetics are strongly influenced if the step size is larger than the mean smallest distance between the sphere surfaces. The structure of the clusters and the gels is influenced, but only over length scales smaller than the step size. Using large step sizes leads to a narrower size distribution of the clusters. Implications of the present results are discussed for simulations reported in the literature in which the Brownian step size was chosen equal to the sphere diameter.     

Interaction between trelagliptin and pepsin through spectroscopy methods and molecular dynamics simulation

The interaction between trelagliptin and pepsin was probed through spectroscopy methods and molecular dynamics simulation. Results of fluorescence lifetime and fluorescence spectroscopy analysis showed that trelagliptin can spontaneously interact with pepsin through a static quenching. This interaction was mainly driven by hydrogen bonding and van der Waals, as evident from thermodynamic parameters and molecular dynamics simulation. The microenvironment of tyrosine residues and the secondary structure of pepsin were slightly influenced by trelagliptin based on synchronous fluorescence, three-dimensional fluorescence, and circular dichroism spectra. In addition, the activity of pepsin was hardly affected by the insertion of trelagliptin. Molecular dynamics simulations were used to further analyze the pepsin–trelagliptin complex. This study provides useful information for binding mechanisms of trelagliptin on pepsin.     

Radiometrische Bandwaage mit Rechnerschaltkreis zur Signalaufbereitung

Es wird eine radiometrische Bandwaage zur Koksaustragsmengen-Messung in BHT-Kokereien beschrieben. Voranstellend werden einige analytische Ausdrücke zur theoretischen Behandlung dieses Bandwaagentyps mitgeteilt. Die Waage zeichnet sich durch hohe Stabilität der Anzeige, durch die Möglichkeit des routinemäßigen Umsetzens von Meßstelle zu Meßstelle innerhalb kurzer Zeit und durch einen relativ kleinen Wägefehler (Meßunsicherheit ≦ 2,9%) aus. Die Signalaufbereitung innerhalb der Elektronik erfolgt durchgängig digital unter Verwendung eines Rechnerschaltkreises.     

Algebraic approach and coherent states for a relativistic quantum particle in cosmic string spacetime

We study a relativistic quantum particle in cosmic string spacetime in the presence of a magnetic field and a Coulomb-type scalar potential. It is shown that the radial part of this problem possesses the su(1,1)$su(1,1)$ symmetry. We obtain the energy spectrum and eigenfunctions of this problem by using two algebraic methods: the Schrödinger factorization and the tilting transformation. Finally, we give the explicit form of the relativistic coherent states for this problem.     

电控液晶光阀中的指向矢分布特性

液晶分子具有介电和光学各向异性,在外电场作用下,液晶指向矢将会重新分布,具有高效的光学相位调制能力.本文从实验和理论角度对电控液晶光阀的光学调制特性进行了研究,结果表明:光阀阈值电压约为4V,且当外加电压高于阈值电压时,液晶光阀的透射强度随外加电压表现出非周期性特性.根据液晶连续体弹性理论,对电场作用下液晶光阀的指向矢分布特性进行数值分析,分析结果表明液晶光阀对透射光强的非周期调制特性取决于液晶体系的偏转状态,为研究液晶的偏振光调制特性提供理论依据及实验基础.