一类分数阶Langevin方程block-by-block算法的数值分析

分数阶Langevin方程有重要的科学意义和工程应用价值，基于经典block-by-block算法，求解了一类含有Caputo导数的分数阶Langevin方程的数值解.Block-by-block算法通过引入二次Lagrange基函数插值，构造出逐块收敛的非线性方程组，通过在每一块耦合求得分数阶Langevin方程的数值解.在0<α<1条件下，应用随机Taylor展开证明block-by-block算法是3+α阶收敛的，数值试验表明在不同α和时间步长h取值下，block-by-block算法具有稳定性和收敛性，克服了现有方法求解分数阶Langevin方程速度慢精度低的缺点，表明block-by-block算法求解分数阶Langevin方程是高效的.     

吲哚咔唑类异构体芳香性的研究

分别采用拓扑共振能(E_TR)和环电流(RC)方法对吲哚咔唑类化合物的全局芳香性进行了研究.根据E_TR结果,预测所有化合物都具有芳香性.分别用键共振能(BRE)和回路共振能(CRE)方法揭示了它们的局部芳香性.BRE和CRE研究结果表明,在吲哚咔唑类化合物中,由于六元环内电子的离域化程度比五元环内电子的离域化程度强,因此六元环比五元环表现出较强的局部芳香性.此外,外部六元环比中间六元环具有较强的局部芳香性.计算得到的RC结果表明,所有化合物都产生反磁性环电流,化合物产生的反磁性RC强度与它们的¹H NMR化学位移之间具有很好的一致性.     

C-伪预解式的逼近

引入了C-伪预解式的概念,并讨论了它的一些性质及收敛性,最后给出了C-伪预解式收敛的一个充分条件.     

基于比率的三种群混合扩散模型的动力学行为

讨论了一类基于比率的非自治三种群混合扩散模型,三种群间既有捕食关系又有竞争关系.我们研究了该模型的动力学行为:包括一致持久性,全局渐近稳定性,周期解,概周期解的存在唯一性.表明即使食饵种群在某些孤立的斑块中可能绝灭,也可以通过适当选取扩散率来保证系统持续生存.     

Isolation and Crystal Structure of Ent-kaurane Diterpenes from Rubus corchorifolius L. f.

In this study, ent-Kaurane-3β,16β,17-triol(1) and ent-kaurane-2α,16β,17-triol(2), were isolated from the leaves of Rubus corchorifolius L. f. Their structures were elucidated based on extensive spectroscopic analysis. NMR experiments identified the two compounds and X-ray crystallographic analysis confirmed their crystal structures. The crystal of 1 belongs to monoclinic with space group P21 and a = 10.7641(3), b = 7.2789(3), c = 11.7862(4) , β = 95.275(3)°, V = 919.55(6) 3, Z = 2, C20H34O4, Mr = 322.49 g/mol, Dc = 1.230 g/m3, F(000) = 376, λ = 1.54178 , μ = 0.661 mm-1, R = 0.0319, and wR = 0.0811 for 10889 observed reflections(Ⅰ 2σ(Ⅰ)). The crystal of 2 is classified as orthorhombic with space group P212121 and a = 10.7641(3), b = 12.72224(19), c = 21.3929(3) , V = 1748.94(4) 3, Z = 4, C20H34O4, Mr = 322.47, Dc = 1.225 Mg/m3 F(000) = 712, λ = 1.54184 , μ = 0.625 mm-1, R = 0.0303 and w R = 0.0759 for 10470 observed reflections(Ⅰ 2σ(Ⅰ)). Meanwhile, the compound revealed low inhibitory activities toward Hep G2, MCF-7, and SCG-7901 cells.     

Stereoselective interactions of chiral dipeptides on amylose based chiral stationary phases

Dipeptides are stereo-specifically involved in several biological functions that are challenging to separate enantiomerically. Elution order of enantiomers is an important issue in chiral chromatography. Amylose tris-(3,5-dimethylphenylcarbamate) chiral stationary phase(CSP) is the best and most-widely-used CSP in chiral separations, but experimental data of enantiomeric separation of dipeptides on this CSP is lacking. Simulation studies were conducted to determine the order of elution and the chiral recognition mechanism of didpetides on this CSP. Results indicated that the docking energy of SR-enantiomers were higher than SS-antipodes. The range of docking energies for SR-enantiomers was -7.44 to -5.92 kcal/mol with CSP, but -7.15 to -5.87 kcal/mol for SS-stereoisomers. Therefore it is predicted that SS-enantiomer will elute first, followed by SR-antipode. Furthermore, hydrogen bondings, van der Waal’s interactions and electrostatic interactions were observed among SR- and SSenantiomers and chiral grooves of CSP. The number of hydrogen bonds was one in each enantiomer binding except S-Ala-R-Tyr, which contained two hydrogen bonds. No hydrogen bond was found in S-Ala-R-Trp, S-Leu-S-Trp, and S-Leu-S-Tyr dipeptides bindings. The chiral recognition mechanisms dictate different strengths of stereoselective bindings of the enantiomers on CSP.     

M-矩阵线性互补问题模系多分裂迭代方法的收敛性

首先证明了M-矩阵的H-相容分裂都是正则分裂,反之不成立.这表明对于M-矩阵而言,其正则分裂包含H-相容分裂.然后针对系数矩阵为M-矩阵的线性互补问题,建立了两个收敛定理:一是模系多分裂迭代方法关于正则分裂的收敛定理;二是模系二级多分裂迭代方法关于外迭代为正则分裂和内迭代为弱正则分裂的收敛定理.     

一类弱奇性Volterra积分微分方程的级数展开数值解法

本文考察了一类弱奇性积分微分方程的级数展开数值解法,并给出了相应的收敛性分析.理论分析结果表明,若用已知函数的谱配置多项式逼近已知函数,那么方程的数值解以谱精度逼近方程的真解.数值实验数据也验证了这一理论分析结果.     

广义线性多乘积问题的完全多项式时间近似算法

本文针对广义线性多乘积极小化问题,通过一系列的线性规划问题的解提出一种求其全局最优解的完全多项式时间近似算法,并给出该算法的计算复杂性,且数值算例验证该算法是可行的.     

具有非线性热源项的耦合杆系统

主要以经典的算子半群理论为依据,研究了一类具有非线性热效应的耦合杆系统的长时间行为.首先在齐次边界条件和初始条件下,证明了系统解的存在唯一性;其次通过渐近先验估计,证明了系统有界吸收集的存在性;最后利用算子半群的分解技巧,得到了系统全局吸引子的存在性.