Comparison study of exchange-correlation functionals on prediction of ground states and structural properties

Despite significant advances in first-principles calculation methods, there is no single exchange-correlation functional which predicts the ground state of materials without an error yet. We investigated how accurately ground states of binary semiconductors are described using 16 exchange-correlation functionals (with or without van der Waals corrections). LDA, PBEsol, SCAN (with or without rVV10 correction), and PBE with D3 van der Waals correction (zero or Becke-Johnson damping) show good predicting power. The lattice constants of stable phases were slightly better described by SCAN, PBEsol, PBE+D3 (Becke-Johnson damping), and MS2. We also propose a set of functionals to double-check the stability of new materials based on the majority vote.     

Polymer nanoparticles with a sensitive CO2‐responsive hydrophilic/hydrophobic surface

Poly(methyl methacrylate) (PMMA) nanoparticles with a sensitive CO₂‐responsive hydrophilic/hydrophobic surface that confers controlled dispersion and aggregation in water were prepared by emulsion polymerization at 50 °C under CO₂ bubbling using amphiphilic diblock copolymers of 2‐dimethylaminoethyl methacrylate (DMAEMA) and N‐isopropyl acrylamide (NIPAAm) as an emulsifier. The amphiphilicity of the hydrophobic–hydrophilic diblock copolymer at 50 °C was triggered by CO₂ bubbling in water and enabled the copolymer to serve as an emulsifier. The resulting PMMA nanoparticles were spherical, approximately 100 nm in diameter and exhibited sensitive CO₂/N₂‐responsive dispersion/aggregation in water. Using copolymers with a longer PNIPAAm block length as an emulsifier resulted in smaller particles. A higher concentration of copolymer emulsifier led to particles with a stickier surface. Given its simple preparation and reversible CO₂‐triggered amphiphilic behavior, this newly developed block copolymer emulsifier offers a highly efficient route toward the fabrication of sensitive CO₂‐stimuli responsive polymeric nanoparticle dispersions. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019, 57, 2149–2156     

Comparison of fast field-cycling magnetic resonance imaging methods and future perspectives

ABSTRACT

Fast field-cycling (FFC) nuclear magnetic resonance relaxometry is a well-established method to determine the relaxation rates as a function of magnetic field strength. This so-called nuclear magnetic relaxation dispersion gives insight into the underlying molecular dynamics of a wide range of complex systems and has gained interest especially in the characterisation of biological tissues and diseases. The combination of FFC techniques with magnetic resonance imaging (MRI) offers a high potential for new types of image contrast more specific to pathological molecular dynamics. This article reviews the progress in FFC-MRI over the last decade and gives an overview of the hardware systems currently in operation. We discuss limitations and error correction strategies specific to FFC-MRI such as field stability and homogeneity, signal-to-noise ratio, eddy currents and acquisition time. We also report potential applications with impact in biology and medicine. Finally, we discuss the challenges and future applications in transferring the underlying molecular dynamics into novel types of image contrast by exploiting the dispersive properties of biological tissue or MRI contrast agents.     

幅相一致行波管高频电路CAD研究

 在行波管的设计和装配过程中，各部件的尺寸必须严格控制，高频电路参数的离散对行波管色散特性有极大的影响。使用螺旋导电面模型，模拟计算了高频结构各主要参数离散对色散特性和轴向互作用耦合阻抗的影响。分析计算了夹持杆宽度、翼片高度、螺旋线平均半径、螺距、夹持杆介电常数等离散时对色散特性和轴向互作用耦合阻抗的影响，为新型幅相一致行波管的设计和生产提供了很有价值的参考建议。     

(Anti-)de Sitter Black Hole Entropy and Generalized Uncertainty Principle

We generalize the method that is used to study corrections to Cardy-Verlinde formula due to generalized uncertainty principle and discuss corrections to Cardy-Verlinde formula due to generalized uncertainty principle in (anti)-de Sitter space. Because in de Sitter black hole spacetime the radiation temperature of the black hole horizon is different from the one of the cosmological horizon, this spacetime is a thermodynamical non-equilibrium spacetime.     

Comparisons between model equations for long waves

Summary Considered here are model equations for weakly nonlinear and dispersive long waves, which feature general forms of dispersion and pure power nonlinearity. Two variants of such equations are introduced, one of Korteweg-de Vries type and one of regularized long-wave type. It is proven that solutions of the pure initial-value problem for these two types of model equations are the same, to within the order of accuracy attributable to either, on the long time scale during which nonlinear and dispersive effects may accumulate to make an order-one relative difference to the wave profiles.This research was supported in part by the National Science Foundation. A considerable portion of the project was completed while the first author was resident at the Institute for Mathematics and Its Applications, University of Minnesota.     

Parametric oscillation at 2.1 μm in periodically poled RbTiOAsO4

An Nd:YAG laser-pumped periodically poled RbTiOAsO₄ (PPRTA) optical parametric oscillator (OPO) near degeneracy is reported. At a pump power of 3.7 W, a net conversion efficiency of 43% was obtained. These crystals were found to be phase-matchable for the higher order quasi-phase-matched second-harmonic generation (SHG) in the visible range. Detailed analyses of the phase-matching properties for these processes were made by using the published Sellmeier and thermo-optic dispersion formulas.     

Combined effect of PMD and PDL on four-wave-mixing-induced crosstalk in WDM system

We derive an explicit autocorrelation function (ACF) formula of state of polarization for a fiber transmission system with polarization mode dispersion (PMD) and polarization dependent loss (PDL), which is found to agree well with Monte Carlo simulation. Then we use the new ACF to investigate the combined effect of PMD and PDL on the polarization multiplexed scheme. We find the performance of the polarization multiplexed scheme can be deteriorated more severely than the case without PDL.     

双折射滤光片的色散特性研究

研究了由理想线偏振片和单轴双折射晶体波片组成的双折射滤光片倾斜放置时的二阶色散和 三阶色散特性，包括波片厚度、光线入射角和光轴旋转角的变化对二阶和三阶色散的影响. 还给出了双折射滤光片的群延迟表达式，并就色散特性与GT干涉仪进行了详细比较. 关键词： 双折射滤光片 群延迟 二阶色散 三阶色散     

Mono-dispersed cross-linked polystyrene micro-spheres prepared by seed swelling polymerization method

A two-step swelling procedure was adopted to synthesize mono-dispersed and highly cross-linked poly (St-divinylbenzene) particles with PSt micro-spheres (1.80 μm in diameter). The PSt micro-spheres were prepared by a dispersion polymerization method and used as seeds. The effects of monomer concentration, ratio of ethanol to water, swelling reagents, crosslinking reagents, swelling temperature and agitation speed on particle size were investigated in detail. The morphologies and size distributions of these micro-spheres were examined by SEM and particle size analysis (PSA). The T _g of the micro-spheres was measured by DSC. The results indicate that the particles (6.20 μm in diameter) exhibit excellent mono dispersed property and high crosslinking degree when the concentration of the swelling reagent was 25%, the concentration of the crosslinking reagents was 23%, the swelling temperature was 30°C and the stirring speed was 150 r/min. __________ Translated from Chinese Journal of Applied Chemistry, 2007, 24(11): 1289–1294