Theoretical studies on the infrared spectrum of the tetrahedral molecules R<Subscript>2</Subscript>MH<Subscript>2</Subscript> (R = D(H), CH<Subscript>3</Subscript>, OH; M = Ti,Zr, Hf)

Using Stuttgart/Dresden effective core potentials MWB28, MWB60, and GTO valence basis sets (8s7p6d)/[6s5p3d], (8s7p6d)/[6s5p3d] for Zr and Hf atoms and 6-311++G(3df,3pd) basis set for C, H, O, and Ti atoms, tight convergence criteria geometry optimizations and harmonic frequency calculations are performed at B3LYP and B3LYP/IEF-PCM levels of theory so as to model the gas phase and argon matrix infrared spectra of the tetrahedral molecules R₂MH₂ (R = D(H), CH₃, OH; M = Ti, Zr, Hf). Influence of the transition metal and/or substituent group on the symmetric and asymmetric stretching frequencies of the MH₂ fragment of the R₂MH₂ molecules is investigated at both the levels of theory. The modelling of the argon matrix effect improves the agreement between the calculated frequencies and the experimental ones. The calculated argon matrix to gas phase frequency shifts is compared reasonably to the experimental argon to neon matrix shifts.     

摩擦接触问题的比例边界等几何B可微方程组方法

摩擦接触问题是计算力学领域最具挑战性的问题之一,接触系统的泛函具有非线性、非光滑的特点,导致接触算法的收敛性与精确性难以保证.因此将比例边界等几何分析(scaled boundary isogeometric analysis,SBIGA)与B可微方程组(B dierential equation,BDE)相结合,提出了求解二维摩擦接触问题的比例边界等几何B可微方程组方法.在比例边界等几何坐标变换的基础上,通过虚功原理推导了关于边界控制点变量的接触平衡方程,表示成B可微方程组形式的接触条件可被严格满足,求解B可微方程组的算法的收敛性有理论保证.此比例边界等几何B可微方程组方法(SBIGA-BDE)只需在接触体边界进行等几何离散,使问题降低一维,能精确描述接触边界,并可通过节点插入算法进行真实接触区域的识别.此外,由于几何建模和数值分析使用相同的基函数,节约了划分网格的时间.以赫兹接触问题和悬臂梁摩擦接触问题为例,通过与解析解及数值计算软件ANSYS计算结果进行对比,验证了该方法求解二维摩擦接触问题的有效性及高精度等特点.      

Photocatalytic degradation of rhodamine B by dye-sensitized TiO_2 under visible-light irradiation

Perylene tetracarboxylic diimide (PTCDI),widely used in organic photovoltaic devices,is an n-type semiconductor with strong absorption in the visible-light spectrum.There has been almost no study of the PTCDI-sensitized TiO2 composite used to photocatalytically degrade pollutants.In this study,PTCDIand copper phthalocyanine tetrasulfonic acid (CuPcTs)-sensitized TiO2 composites were prepared using a hydrothermal method.The morphologies and structures of the two composites were characterized by X-ray diffrac...     

Cathepsin B-responsive nanodrug delivery systems for precise diagnosis and targeted therapy of malignant tumors

The tumor microenvironment (TME) significantly influences cancer evolution and therapeutic efficacy. Targeting biofunctional molecules to the TME has long been appreciated as a means of raising local drug concentrations and reducing systemic toxicities. The booming nanotechnology field has realized the importance of cathepsin B to derive a variety of intelligent enzyme-responsive nanosized drug delivery systems (nanoDDS) to improve treatment responses and clinical outcomes. In this tutorial review, after introducing the molecular structure and physiological/pathological functions of cathepsin B, the outstanding achievements of cathepsin B-responsive nanoplatforms in the precise diagnosis, targeted therapy, and synergistic theranostics of malignant tumors are systematically described. Finally, the challenges of enzyme-substrate incompatibility, low diagnostic sensitivity, mass production and biocompatibility of multifunctional nanoDDS are considered in order to successfully promote them to clinical applications     

正交各向异性厚板的边界元解法

本文利用 Hormander 算子法和平面波分解法导出了计入剪切变形的正交各向异性厚板的基本解。建立了计入剪切变形的正交各向异性厚板的边界积分方程。文中详细地讨论了基本解的数值计算,并用边界元法分析了一些算例。     

阴-非离子表面活性剂存在下在DMF介质中用镉试剂2B测定银的研究

本文研究了在阴-非离子表面活性剂SDS-TritonX-100存在下,用Cadion 2B分光光度法测定银,发现DMF介质的增溶、增敏、增稳效果均好.配合物的最大吸收波长为560nm,表现摩尔吸光系数为1.23×10~5L·mol~(-1)·cm~(-1),Ag(Ⅰ)在0—18μg/25ml范围内服从比耳定律.该方法操作简便、快速,选择性好,可直接用于废水中微量银的测定,结果满意.     

空间参数曲线的双目标能量极小化方法及其应用

能量极小化方法已广泛用于平面曲线的构造,而在空间曲线构造方面的应用尚少。首先介绍了空间参数曲线的弯曲能和扭曲能,然后提出了一种以弯曲能和扭曲能同时极小为目标的空间参数曲线构造方法,最后以空间三次Bézier曲线为例,探讨了该方法在曲线的构造、延拓、平滑等问题中的应用。所提出的方法更符合空间参数曲线既需考虑弯曲又需考虑扭曲的特点。     

荧光反猝灭法测定药剂中卡托普利

建立荧光反猝灭法测定卡托普利(CAT)的体系.碘(I-3)与罗丹明B(RhB)缔合作用使罗丹明B荧光信号强度减弱直至荧光猝灭,而卡托普利可将I-3还原为I-,使体系荧光信号再现.在2～20μmol·L-1范围内荧光强度再现值ΔF与卡托普利浓度有线性关系:ΔF=-8.438+10.774c(r=0.9986),检出限为3...     

Notes on D-optimal designs

The purpose of this paper is to exhibit new infinite families of D-optimal (0, 1)-matrices. We show that Hadamard designs lead to D-optimal matrices of size (j, mj) and (j − 1, mj), for certain integers j ≡ 3 (mod 4) and all positive integers m. For j a power of a prime and j ≡ 1 (mod 4), supplementary difference sets lead to D-optimal matrices of size (j, 2mj) and (j − 1, 2mj), for all positive integers m. We also show that for a given j and d sufficiently large, about half of the entries in each column of a D-optimal matrix are ones. This leads to a new relationship between D-optimality for (0, 1)-matrices and for (±1)-matrices. Known results about D-optimal (±1)-matrices are then used to obtain new D-optimal (0, 1)-matrices.