非旋波近似下类克尔介质中“单模光场-受激三能级原子”系统的光子统计演化分析

本文研究了非旋波近似下类克尔介质对“单模光场-受激三能级原子”系统的光子统计演化特性的影响.数值计算的结果表明:类克尔介质的作用直接影响着受激辐射场的平均光子数< n(t) >的Rabi振荡的幅度和频率;而虚光场的影响则表现为受激辐射场的量子噪音,它与激发场强的变化及场与介质的耦合程度密切相关.另外,本文还对< n(t)>进行了频谱分析,结果发现该非线性系统存在着一系列高次谐波;并且,各高次谐波成分和振幅的变化情况完全依赖于激发场强及与介质的耦合程度.     

Numerical study of chaotic oscillations in the electron beam with virtual cathode in the external non-uniform magnetic fields

In this Letter the results of theoretical investigations of the chaotic microwave oscillator based on the electron beam with a virtual cathode are presented. Nonlinear non-stationary processes in these electron systems are studied by means of numerical analysis of 2.5D model. It was discovered that the non-uniform external magnetic field value controls the dynamical regime of oscillations in the virtual cathode oscillator. The processes of the chaotization of output microwave radiation are described and interpreted from the point of view of the formation and interaction of electron structures (bunches) in the electron beams. The numerical results have shown that the investigated electron system with virtual cathode could be considered as a promising controlled source of wideband chaotic oscillations in the microwave range.     

Searching for a near neighbor particle in DSMC cells using pseudo-subcells

LeBeau et al. (2003) [4] introduced the ‘virtual-subcell’ (VSC) method of finding a collision partner for a given DSMC particle in a cell; all potential collision partners in the cell are examined to find the nearest neighbor, which becomes the collision partner. Here I propose a modification of the VSC method, the ‘pseudo-subcell’ (PSC) method, whereby the search for a collision partner stops whenever a ‘near-enough’ particle is found, i.e. whenever another particle is found within the ‘pseudo-subcell’ of radius δ centered on the first particle. The radius of the pseudo-subcell is given by δ = Fd_n, where d_n is the expected distance to the nearest neighbor and F is a constant which can be adjusted to give a desired trade-off between CPU time and accuracy as measured by a small mean collision separation (MCS). For 3D orthogonal cells, of various aspect ratios, d_n/L ≈ 0.746/N^0.383 where N is the number of particles in the cell and L is the cube root of the cell volume. There is a good chance that a particle will be found in the pseudo-subcell and there is a good chance that such a particle is in fact the nearest neighbor. If no particle is found within the pseudo-subcell the closest particle becomes the collision partner.     

水中气泡光散射动态特征及其与水粒光散射特征的对比研究

基于VirtualLab虚拟仿真软件建立了粒径在几十到几百微米内不同大小和形状的气泡模型。对其在平面光照射下的散射进行了仿真模拟,得到了气泡的前向、后向光散射特征分布,将结果与水粒的光散射特征进行比较分析,发现:同一气泡前向散射远大于后向散射,但两者拥有十分相近的变化趋势。光源和气泡大小影响气泡远场散射幅值的大小、振荡频率、角宽度及次极大与主极大的比值。气泡结构的对称性影响着气泡远场散射的对称性。气泡与水粒的远场散射特性既联系又区别。该研究的结果可以为气泡的分析检测提供了一定的理论依据。     

A Categorical Structure for the Virtual Braid Group

This article gives a new interpretation of the virtual braid group in terms of a strict monoidal category SC that is freely generated by one object and three morphisms, two of the morphisms corresponding to basic pure virtual braids and one morphism corresponding to a transposition in the symmetric group. This point of view makes many relationships between the virtual braid group and the pure virtual braid group apparent, and makes representations of the virtual braid groups and pure virtual braid groups via solutions to the algebraic Yang–Baxter Equation equally transparent. In this categorical framework, the virtual braid group has nothing to do with the plane and nothing to do with virtual crossings. It is a natural group associated with the structure of algebraic braiding.     

Versatile transamination in quinonediimine chemistry: Towards a novel class of water soluble UV/violet chromophores

The transamination reaction of 2,5-diaminobenzoquinonediimine (QDI) with ethylenediamine gave fluorescent 1,2,3,4-tetrahydropyrazino[2,3-g]quinoxaline (1). When the same reaction was carried out with N,N’-bis(aminoethyl)-1,3-propanediamine, a novel cationic quinoxalinium species (2) was isolated, which can be further condensed with p-cyanobenzaldehyde to afford a benzimidazolo-fused quinoxaline dye (3) that is a water-soluble fluorophore in the UV–visible range.     

Identification of novel PI3Kδ inhibitors by docking,ADMET prediction and molecular dynamics simulations

BackgroundPhosphoinositide-3-kinase Delta (PI3Kδ) plays a key role in B-cell signal transduction and inhibition of PI3Kδ is confirmed to have clinical benefit in certain types of activation of B-cell malignancies. Virtual screening techniques have been used to discover new molecules for developing novel PI3Kδ inhibitors with little side effects.MethodComputer aided drug design method were used to rapidly screen optimal PI3Kδ inhibitors from the Asinex database. Virtual screening based molecular docking was performed to find novel and potential lead compound targeting PI3Kδ, at first. Subsequently, drug likeness studies were carried out on the retrieved hits to evaluate and analyze their drug like properties such as absorption, distribution, metabolism, excretion, and toxicity (ADMET) for toxicity prediction. Three least toxic compounds were selected for the molecular dynamics (MD) simulations for 30 ns in order to validate its stability inside the active site of PI3Kδ receptor.ResultsBased on the present in silico analysis, two molecules have been identified which occupied the same binding pocket confirming the selection of active site. ASN 16296138 (Glide score: −12.175 kcal/mol, cdocker binding energy: −42.975 kcal/mol and ΔG_bind value: −90.457 kcal/mol) and BAS 00227397 (Glide score: −10.988 kcal/mol, cdocker binding energy: −39.3376 kcal/mol and ΔG_bind value: −81.953 kcal/mol) showed docking affinities comparatively much stronger than those of already reported known inhibitors against PI3Kδ. These two ligand’s behaviors also showed consistency during the simulation of protein-ligand complexes for 30000 ps respectively, which is indicative of its stability in the receptor pocket.ConclusionCompound ASN 16296138 and BAS 00227397 are potential candidates for experimental validation of biological activity against PI3Kδ in future drug discovery studies. This study smoothes the path for the development of novel leads with improved binding properties, high drug likeness, and low toxicity to humans for the treatment of cancer.     

Integrating pharmacophore mapping,virtual screening,density functional theory,molecular simulation towards the discovery of novel apolipoprotein (apoE ε4) inhibitors

AimAn integrated protocol of virtual screening involving molecular docking, pharmacophore probing, and simulations was established to identify small novel molecules targeting crucial residues involved in the variant apoE ε4 to mimic its behavior as apoE2 thereby eliminating the amyloid plaque accumulation and facilitating its clearance.Materials and MethodsAn excellent ligand-based and structure-based approach was made to identify common pharmacophoric features involving structure-based docking with respect to apoE ε4 leading to the development of apoE ε4 inhibitors possessing new scaffolds. An effort was made to design multiple-substituted triazine derivatives series bearing a novel scaffold. A structure-based pharmacophore mapping was developed to explore the binding sites of apoE ε4 which was taken into consideration. Subsequently, virtual screening, ADMET, DFT searches were at work to narrow down the proposed hits to be forwarded as a potential drug likes candidates. Further, the binding patterns of the best-proposed hits were studied and were forwarded for molecular dynamic simulations of 10 ns for its structural optimization.ResultsSelectivity profile for the most promising candidates was studied, revealing significantly C13 and C15 to be the most potent compounds. The proposed hits can be forwarded for further study against apoE ε4 involved in neurological disorder Alzheimer’s.     

Effect of external magnetic field on critical current for the onset of virtual cathode oscillations in relativistic electron beams

In this Letter we research the space charge limiting current value at which the oscillating virtual cathode is formed in the relativistic electron beam as a function of the external magnetic field guiding the beam electrons. It is shown that the space charge limiting (critical) current decreases with growth of the external magnetic field, and that there is an optimal induction value of the magnetic field at which the critical current for the onset of virtual cathode oscillations in the electron beam is minimum. For the strong external magnetic field the space charge limiting current corresponds to the analytical relation derived under the assumption that the motion of the electron beam is one-dimensional [D.J. Sullivan, J.E. Walsh, E. Coutsias, in: V.L. Granatstein, I. Alexeff (Eds.), Virtual Cathode Oscillator (Vircator) Theory, in: High Power Microwave Sources, vol. 13, Artech House Microwave Library, 1987, Chapter 13]. Such behavior is explained by the characteristic features of the dynamics of electron space charge in the longitudinal and radial directions in the drift space at the different external magnetic fields.     

Local zone wise elastic and plastic properties of electron beam welded Ti–6Al–4V alloy using digital image correlation technique: A comparative study between uniform stress and virtual fields method

Joining of materials using welding results in the formation of material zones with varying microstructure across the weld. Extraction of the mechanical properties of those individual heterogeneous zones are important in designing components and structures comprised of welds. In this study, the zone wise local extraction of the elastic and plastic properties of an electron beam welded Ti–6Al–4V titanium alloy has been carried out using both the uniform stress method (USM) and the virtual fields method (VFM) involving digital image correlation (DIC) technique. The surface strain field obtained using DIC technique from a transverse weld specimen tensile testing is used for extracting the zone wise strain evolution. Initially, using uniform stress assumption, zone wise full range stress–strain curves are extracted. In USM methodology, the elastic and plastic material models are fitted to the zone wise stress–strain curves and required parameters are extracted from it. But inherent disadvantage is lot of images need to be processed for the parameter extraction. Recently, VFM is gaining lot of popularity in characterization domain as it is robust, accurate and faster. VFM is based on the principle of virtual work where, the weak form of local equilibrium equations and kinematically admissible virtual displacement fields are utilized for parameter extraction. Hollomon׳s power law is used here as the hardening rule. Young׳s modulus, Poisson׳s ratio, yield stress, strength coefficient and strain hardening exponent are the parameters extracted zone wise using both USM and VFM. A Vicker׳s microhardness measurement is also conducted across the weld zone towards mapping the strength behavior. Fusion zone has reported higher yield strength, strength coefficient and Poisson׳s ratio. Young׳s modulus value is found decreasing from base metal towards the fusion zone. The trend observed in parameter variation across the weld zone obtained by both USM and VFM compares very well. Due to various advantages associated with VFM technique it is generally recommended for parameter extraction.