基于Hamilton路模型的蛋白质结构预测的研究

提出一种基于Hamilton路模型的新方法研究蛋白质结构预测问题,为使结构匹配序列,把已知蛋白质的3D结构信息转化为一个加权的完全图Kn,则求这个特定空间结构所匹配的氨基酸残基序列问题转化为求Kn图的最小H路问题.用此方法研究了72个单链蛋白质结构,结果表明Kn图的最小H路对应此蛋白质的序列,图的顶点数n与最小H路总长度成正比.     

Synthesis, structural and magnetic properties of the nanocomposite Fe63B23Nd7Y3Nb3Cr1 magnets

The Fe₆₃B₂₃Nd₇Y₃Nb₃Cr₁ nanocomposite magnets in the form of sheets have been prepared by copper mold casting technique. The phase evolution, crystal structure, microstructural and magnetic properties have been investigated in the as-cast and annealed states. The as-cast sheets show magnetically soft behaviors which become magnetically hard by thermal annealing. The optimal annealed microstructure was composed of nanosize soft magnetic α-Fe (19-29 nm) and hard magnetic Nd₂Fe₁₄B (45-55 nm) grains. The best hard magnetic properties such as intrinsic coercivity, _jH_c of 1119 kA/m, remanence, B_r of 0.44 T, magnetic induction to saturation magnetization ratio, M_r/M_s=0.61 and maximum energy product, (BH)_max of 55 kJ/m³ was obtained after annealing at 680 °C for 15 min. The annealing treatment above 680 °C results in non-ideal phase grains growth, which degrade the magnetic properties.     

Population analysis solution to hardness enhancement in TiCxN1−x

We investigated the hardness enhancement in titanium carbonitrides (TiC_xN_1−x) by the population analysis method based on first-principles calculations. Populations for bonds TiC and TiN in TiC_xN_1−x (0.25<x<0.75) are all positive. The enhanced hardness for titanium carbonitrides is well explained by overlap population analysis. Intrinsic hardness of TiC_xN_1−x has been calculated based on the obtained overlap populations. The calculated results are in good agreement with the available experimental data.     

发射光谱研究多针对板电晕放电O活性原子特性

利用发射光谱技术在大气压下测量了空气中多针对板负直流电晕放电和正电晕流光放电产生的O(3p5 P→3s 5 S02777.4nm)活性原子发射光谱。在负电晕放电中,研究了放电功率、电极间距、N2含量和相对湿度等因素对O活性原子产生过程的影响;在正电晕流光放电阶段,研究了O活性原子相对密度在放电反应空间的分布特点。结果表明:O活性原子产量随放电功率的增加而增大,随电极间距增大而减少,随相对湿度和氮气含量的增加,其产量先增大后减少;O活性原子相对密度沿针尖轴向呈先增大后减小的趋势。     

Exponential networked synchronization of master-slave chaotic systems with time-varying communication topologies

The networked synchronization problem of a class of master-slave chaotic systems with time-varying communication topologies is investigated in this paper. Based on algebraic graph theory and matrix theory, a simple linear state feedback controller is designed to synchronize the master chaotic system and the slave chaotic systems with a time- varying communication topology connection. The exponential stability of the closed-loop networked synchronization error system is guaranteed by applying Lyapunov stability theory. The derived novel criteria are in the form of linear matrix inequalities (LMIs), which are easy to examine and tremendously reduce the computation burden from the feedback matrices. This paper provides an alternative networked secure communication scheme which can be extended conveniently. An illustrative example is given to demonstrate the effectiveness of the proposed networked synchronization method.     

A density functional theory study on parameters fitting of ultra long armchair （n, n） single walled boron nitride nanotubes

Armchair(n,n) single walled boron nitride nanotubes with n = 2-17 are studied by the density functional theory at the B3LYP/3-21G(d) level combined with the periodic boundary conditions for simulating the ultra long model.The results show that the structure parameters and the formation energies bear a strong relationship to n.The fitted analytical equations are developed with correlation coefficients larger than 0.999.The energy gaps of(2,2) and(3,3) tubes are indirect gaps,and the larger tubes(n = 4-17) have direct energy gaps.Results show that the armchair boron nitride nanotubes(n = 2-17) are insulators with wide energy gaps of between 5.93 eV and 6.23 eV.     

Controlling and synchronization of a hyperchaotic system based on passive control

In this paper, a new hyperchaotic system is proposed, and the basic properties of this system are analyzed by means of equilibrium point, Poincaré map, bifurcation diagram, and Lyapunov exponents. Based on the passivity theory, the controllers are designed to achieve the new hyperchaotic system globally, asymptotically stabilized at the equilibrium point, and also realize the synchronization between the two hyperchaotic systems under different initial values respectively. Finally, the numerical simulation results show that the proposed control and synchronization schemes are effective.     

碳纤维复合材料内部缺陷深度的定量红外检测

利用脉冲红外热成像技术对碳纤维复合材料试件内部的模拟脱黏缺陷的深度进行测量, 研究在被测物热属性参数未知情况下,碳纤维增强塑料中缺陷深度的测量方法. 分析了平板材料在脉冲热源激励下的一维热传导模型;给出了内部缺陷深度的红外测量原理; 选用对数温度二阶微分峰值时刻作为特征时间测量缺陷深度; 考虑单点标定测量深度可能产生较大的随机误差,提出利用最小二乘法多项式拟合建立阶梯件中阶梯深度与其对应的对数温度时间二阶微分曲线峰值时间两者之间的标定关系式的方法, 选择在相对误差平方和最小情形下的拟合关系式作为脱黏缺陷深度测量的标定关系式. 实验结果表明,利用该方法测量脱黏缺陷深度的精度优于单点法标定测量结果, 实现了在被检测材料热属性参数未知的情况下仍能较准确地测量脱黏缺陷深度.     

分子动力学模拟Cu(010)基体对负载Co-Cu双金属团簇熔化过程的影响

纳米团簇负载到基体上的结构演化和热稳定性是其走向技术应用的关键. 本文用分子动力学结合嵌入原子方法模拟了具有二十面体初始结构的Co₂₈₁Cu₂₈₀ 混合双金属团簇在Cu(010)基体上的熔化过程, 考察了基体的Cu原子可以自由移动(自由基体)和固定(固定基体)两种条件对负载团簇熔化的影响. 发现基体条件对团簇的熔化有明显的影响. 在自由基体上团簇原子的温度-能量曲线存在明显的团簇熔化时的能量突变点, 熔点为1320 K, 低于固定基体上团簇的熔点1630 K. 在升温过程中团簇的二十面体结构会在基体表面发生外延生长. 外延团簇随着温度增加发生表面预熔, 预熔原子会逐渐向基体表面扩散形成薄层, 直至完全熔化. 自由基体上团簇原子的嵌入行为会使原子的分布状态产生不同于固定基体上的演变.     

用于脉冲功率装置测量的混合式高压分压器

为准确测量脉冲放电电压,提出了固液混合式高压分压器的原理与结构,并进行了标定和实验测试。用简化模型分析了分压器系统的理想响应条件,讨论了两级分压的衰减特性,提出了控制误差的方法。通过负载标定,得到分压器脉冲电压频率响应大于2.9 MHz,最长脉冲宽度40 s,分压比(或衰减系数)为2.60 kV/V,测量误差小于5%。该高压分压器具有造价低、制作易,同时适于ns到s级脉冲电压的测量等优点,可以在实验室中得到应用。