Conductance of a single molecule C60-SnPc heterojunction

Geometries of molecule-molecule interfaces strongly influence the current passing from one molecule to another. The contact conductance of molecule-molecule junctions which consist of fullerene and tin phthalocyanine molecules is investigated with a low-temperature scanning tunneling microscope. Two types of molecules are deposited onto Cu(111). Fullerene molecules are transferred to tips through controlled contact of STM tips on molecules. The molecule-molecule junctions are formed by approachi...     

基于第一性原理量子输运模拟的并行计算

为了解决基于第一性原理分析计算大尺度量子输运体系时遇到的耗时长久问题,挖掘密度泛函理论与非平衡格林函数相结合方法(DFT+NEGF方法)在自洽迭代过程中的计算热点,就计算电子密度矩阵时的能量点积分和计算格林函数时的矩阵求逆/乘法运算提出MPI/Open MP并行计算方案.能量点积分采用MPI多进程并行方案,在数据初始化时需要将稀疏矩阵和积分能量点依照轮询调度算法分配给各进程.矩阵求逆/乘法的并行化既可调用ScaLAPACK子程序实现又可调用IntelMKL数学库中的OpenMP多线程加速函数实现.由于不同能量点计算的独立性,能量点积分采用的MPI并行计算获得近乎线性的加速比曲线.由于Open MP多线程并行采用的是基于共享内存的数据交换机制以及线程间切换通信开销小,矩阵求逆/乘法运算的OpenMP并行实现在计算效率上要优于而在程序的可扩展性上要劣于MPI多进程并行实现.     

Effects of CO2 activation on porous structures of coconut shell-based activated carbons

In this paper, textural characterization of an activated carbon derived from carbonized coconut shell char obtained at carbonization temperature of 600 °C for 2 h by CO₂ activation was investigated. The effects of activation temperature, activation time and flow rate of CO₂ on the BET surface area, total volume, micropore volume and yield of activated carbons prepared were evaluated systematically. The results showed that: (i) enhancing activation temperature was favorable to the formation of pores, widening of pores and an increase in mesopores; (ii) increasing activation time was favorable to the formation of micropores and mesopores, and longer activation time would result in collapsing of pores; (iii) increasing flow rate of CO₂ was favorable to the reactions of all active sites and formation of pores, further increasing flow rate of CO₂ would lead carbon to burn out and was unfavorable to the formation of pores. The degree of surface roughness of activated carbon prepared was measured by the fractal dimension which was calculated by FHH (Frenkel-Halsey-Hill) theory. The fractal dimensions of activated carbons prepared were greater than 2.6, indicating the activated carbon samples prepared had very irregular structures, and agreed well with those of average micropore size.     

A rapidly convergent series for calculation of the interaction between two similar plane double layers for Na(2)SO(4) type asymmetric electrolytes at positive surface potential

A rapidly convergent series for calculation of the interaction energies between two similar plane double layers for Na(2)SO(4) type asymmetric electrolytes at positive surface potential was obtained by introducing a parameter lambda into an elliptical integral. When the dimensionless surface potential is less or equal to 20, the number of the series terms required to obtain the interaction energies with six significant digits is not more than 2. The accurate numeral results were given and they can be used to check up the validity of approximate expressions obtained. The present results are also fit for CaCl(2) type asymmetric electrolytes at negative surface potential.     

A rapidly convergent series for calculation of the interaction between two similar plane double-layers for z+/z- = -2 asymmetric electrolytes at positive surface potential

A rapidly convergent series for calculation of the interaction energies between two similar plane double-layers for z+/z- = -2 asymmetric electrolytes at positive surface potential are obtained by introducing a parameter lambda in elliptical integral. When dimensionless surface potential is less or equal to 20, the number of the series terms required to obtain the interaction energies with six significant digits are not more than 4. The accurate numeral results are given and they can be used to check up the validity of approximate expressions people obtain. The present results are also fit for z+/z- = -1/2 asymmetric electrolytes at negative surface potential.     

北苍术和茅苍术挥发油成分的比较

采用气相色谱-质谱联用技术分析了北苍术和茅苍术的挥发油成分,分别鉴定出47和50种化学成分,并测定了其相对含量。 采用色谱指纹图谱八强峰法和分区法,根据色谱峰的保留时间把总离子流色谱图分为5个区,比较了北苍术和茅苍术的挥发油成分。 结果表明,在总离子流色谱图Ⅳ和Ⅴ区中,从北苍术和茅苍术中均检出苍术的主要药效成分β-桉叶油醇、苍术酮和苍术素,且相对含量较高。 这表明《中国药典》将北苍术、茅苍术统称为苍术具有一定的科学性。     

温压炸药坑道内爆炸冲击波的数值模拟研究

基于二次反应理论,采用AUTODYN程序对温压炸药(RDX/AP/AL/粘合剂=20/43/25/12,质量比)坑道内爆炸冲击波进行了数值模拟研究。将温压炸药与传统炸药TNT的计算结果进行了比较,结果表明:①在爆炸近区,温压炸药比TNT的爆炸冲击波超压峰值低。但在爆炸远区,温压炸药的爆炸冲击波超压峰值则逐渐超过了TNT,最高达到了TNT的1.48倍;温压炸药爆炸冲击波的冲量峰值始终高于TNT,约为TNT的1.33～1.43倍。②最小二乘拟合得到了温压炸药坑道内爆炸冲击波超压峰值随距离衰减的计算公式,具有一定参考价值。     

煤质硫含量紫外差分吸收测量方法研究

快速准确地测定煤质硫含量,可为企业、环境监督部门提供重要的技术依据。国内外已有多种煤质硫含量分析仪器,但或多或少存在令操作人员不满意的地方。提出一种基于紫外(UV)差分吸收光谱(DOAS)的煤质硫含量测量方法。针对分子数分数测量范围宽、光程短等问题,在传统算法的基础上,提出基于有限脉冲响应(FIR)滤波和四阶多项式非线性补偿的改进DOAS算法。搭建了实验测量系统,对5种标准煤样进行了实验研究。结果表明,测量系统的下限为0.014%,能够去除烟尘和背景气体的影响,降低系统的维护量,单次测量时间在4min左右,测量系统的重复性满足国家标准的要求。     

Nonlinear ion-acoustic structures in a nonextensive electron–positron–ion–dust plasma: Modulational instability and rogue waves

The nonlinear propagation of planar and nonplanar (cylindrical and spherical) ion-acoustic waves in an unmagnetized electron–positron–ion–dust plasma with two-electron temperature distributions is investigated in the context of the nonextensive statistics. Using the reductive perturbation method, a modified nonlinear Schrödinger equation is derived for the potential wave amplitude. The effects of plasma parameters on the modulational instability of ion-acoustic waves are discussed in detail for planar as well as for cylindrical and spherical geometries. In addition, for the planar case, we analyze how the plasma parameters influence the nonlinear structures of the first- and second-order ion-acoustic rogue waves within the modulational instability region. The present results may be helpful in providing a good fit between the theoretical analysis and real applications in future spatial observations and laboratory plasma experiments.     

多关节人体上肢运动的优化轨迹预测

研究了手端无约束条件下,多关节人体上肢点到点运动优化轨迹的预测. 首先建立了多关节上肢平面运动的动力学模型,根据最小功准则提出优化目标函数,将上肢点到点运动的优化轨迹求解问题转化为两点边值问题,设计了寻优的迭代算法,求得了上肢运动的优化轨迹与相应的速度变化曲线. 仿真结果表明: 平衡点位置或关节力矩平滑地变化,避免了肢体出现急加速-急减速的运动形式,减少了肢体运动时的能量消耗;手端的运动轨迹为近似直线,速度为单峰的钟形曲线,这与上肢优化运动的特征相吻合,也表明最小功准则可以有效预测多关节上肢运动的优化轨迹.