LJ团簇和H2O团簇的局域优化计算

将传统分子动力学方法中时间积分步长定义成粒子的最大加速度、最大速度和变化的最大允许空间步长的函数,并给出了空间步长的确定方法.作为对这个算法有效性的检验,计算了较小Lennard-Jones团簇和H₂O团簇的稳定结构,发现了新的(H₂O)₁₃的最小能结构.     

Energy-Efficient Optimization for Energy-Harvesting-Enabled mmWave-UAV Heterogeneous Networks

Energy Harvesting (EH) is a promising paradigm for 5G heterogeneous communication. EH-enabled Device-to-Device (D2D) communication can assist devices in overcoming the disadvantage of limited battery capacity and improving the Energy Efficiency (EE) by performing EH from ambient wireless signals. Although numerous research works have been conducted on EH-based D2D communication scenarios, the feature of EH-based D2D communication underlying Air-to-Ground (A2G) millimeter-Wave (mmWave) networks has not been fully studied. In this paper, we considered a scenario where multiple Unmanned Aerial Vehicles (UAVs) are deployed to provide energy for D2D Users (DUs) and data transmission for Cellular Users (CUs). We aimed to improve the network EE of EH-enabled D2D communications while reducing the time complexity of beam alignment for mmWave-enabled D2D Users (DUs). We considered a scenario where multiple EH-enabled DUs and CUs coexist, sharing the full mmWave frequency band and adopting high-directive beams for transmitting. To improve the network EE, we propose a joint beamwidth selection, power control, and EH time ratio optimization algorithm for DUs based on alternating optimization. We iteratively optimized one of the three variables, fixing the other two. During each iteration, we first used a game-theoretic approach to adjust the beamwidths of DUs to achieve the sub-optimal EE. Then, the problem with regard to power optimization was solved by the Dinkelbach method and Successive Convex Approximation (SCA). Finally, we performed the optimization of the EH time ratio using linear fractional programming to further increase the EE. By performing extensive simulation experiments, we validated the convergence and effectiveness of our algorithm. The results showed that our proposed algorithm outperformed the fixed beamwidth and fixed power strategy and could closely approach the performance of exhaustive search, particle swarm optimization, and the genetic algorithm, but with a much reduced time complexity.     

The pentacene films on the glass/ITO surface: structure and optical properties

Abstract

The structure, morphology and optical transmittance spectra of pentacene films on the (glass/ITO) surface were studied. The films were grown by two methods - the thermal vacuum deposition (TVD) and pulsed laser deposition (PLD). The electron diffraction pattern from thermally deposited pentacene films confirms their polycrystalline structure while the diffraction pattern of PLD-coated layers has a diffusion character. The results obtained showed that layers deposited by the TVD method has an optical spectrum that is characteristic for the pentacene film in contrary to the layers deposited by the PLD method. It is found a sensitivity of the optical transmittance of pentacene films to the ammonia action, which may be used for development the optical gas sensor.     

Behavior of poly(ε-caprolactone)-based diblock copolymers in a bulk state and in solution

Abstract

A series of amphiphilic MOPEO-b-PCL copolymers (DBCs), based on biocompatible methoxypoly(ethylene oxide) with M_n=4.5?kDa and poly(ε-caprolactone) of a variable chain length, was synthesized by an anionic ring-opening block copolymerization. The structural investigations, performed by DSC and WAXS methods, revealed the microphase separation in DBC bulk structure and the existence of separate amorphous regions and microcrystalline domains of MOPEO and PCL blocks. Spectrophotometry and SLS were used to study the self-assembling of DBC macromolecules in selective dioxane/aqueous solution and to determine the main micellization parameters (CMC and -ΔG°). The DBC micelles morphology and their specific aggregation in mixed solvent were shown.     

Photosensitive organic-inorganic hybrid structures based on porous silicon

Abstract

In this study, the photovoltaic organic-inorganic structures were created by deposition of poly(3,4-ethylenedioxythiophene) film doped by poly(styrenesulfonate) and reduced graphene oxide on the porous silicon/silicon substrate. Formation of the hybrid structure was confirmed by means of atomic-force microscopy and Fourier transform infrared spectroscopy. The current-voltage characteristics of the obtained structures were studied. It was found the increase of electrical conductivity and photo-induced signal in organic-inorganic structures. Temporal parameters and spectral characteristics of photoresponse in the 400–1100?nm wavelength range were investigated. The widening of spectral photosensitivity in a short-wavelength range due to light absorption in various layers of the multijunction structure in comparison with single crystal silicon was revealed.     

Influence of counter-anion on the coordination geometry of manganese(II) complexes with methyl-2-pyrazinecarboximidate ligand

Two new complexes of [Mn(2-MPyzCI)₂Cl₂].H²O (1) and [Mn(2-MPyzCI)₂(H₂O)₂](NO₃)₂ (2) were synthesized from the reaction of MnX₂.4H₂O (X=Cl^? and NO₃^?) with 2-cyanopyrazine in methanolic solution. The chelating methyl pyrazine-2-carboximidate (2-MPyzCI) ligand is formed via the methanolysis of 2-cyanopyrazine. Although coordination environment around manganes(II) ions is similar, but these complexes are different in geometrical position of 2-MPyzCI ligands. As both compounds are synthesized under the same reaction conditions, the only difference between these two complexes are counter ions and changing of geometrical position of ligands can be considered as a result of influence of the counter-anions on the molecular structures.     

蛋白质空间结构预测的一种优化模型及算法

用理论方法预测蛋白质结构有两个难点,第一是要有一个合理的势函数,第二是要有一个有效的寻优方法找到势函数的全局极小点,本文采用联合残基力场建立了蛋白质空间结构预测模型,然后用我们给出的一种改进模拟退火算法搜索势函数的全局极小点,对脑啡肽的空间结构进行了预测和分析。     

SYMPLECTIC COMPUTATION OF HAMILTONIAN SYSTEMS (I)

AbstractWe get τ6-terms of the formal energy of the mid-point rule, and use the mathematical pendulum to test the convergence of the formal energy.     

GENERALIZED FRACTIONAL TRACE VARIATIONAL IDENTITY AND A NEW FRACTIONAL INTEGRABLE COUPLINGS OF SOLITON HIERARCHY

Based on fractional isospectral problems and general bilinear forms, the gener-alized fractional trace identity is presented. Then, a new explicit Lie algebra is introduced for which the new fractional integrable couplings of a fractional soliton hierarchy are derived from a fractional zero-curvature equation. Finally, we obtain the fractional Hamiltonian structures of the fractional integrable couplings of the soliton hierarchy.     

Geometric Hermite interpolation by spatial Pythagorean-hodograph cubics

It is shown that, depending upon the orientation of the end tangents t₀,t₁ relative to the end point displacement vector p=p₁–p₀, the problem of G¹ Hermite interpolation by PH cubic segments may admit zero, one, or two distinct solutions. For cases where two interpolants exist, the bending energy may be used to select among them. In cases where no solution exists, we determine the minimal adjustment of one end tangent that permits a spatial PH cubic Hermite interpolant. The problem of assigning tangents to a sequence of points p₀,...,p_n in R³, compatible with a G¹ piecewise-PH-cubic spline interpolating those points, is also briefly addressed. The performance of these methods, in terms of overall smoothness and shape-preservation properties of the resulting curves, is illustrated by a selection of computed examples.