Molecular interactions of monosulfonate tetraphenylporphyrin (TPPS1) and meso-tetra(4-sulfonatophenyl)porphyrin (TPPS) with dimethyl methylphosphonate (DMMP)

The molecular interactions of monosulfonate tetraphenylporphyrin (TPPS₁) and meso-tetra(4-sulfonatophenyl)porphyrin (TPPS) with dimethyl methylphosphonate (DMMP) have been investigated by UV–vis and fluorescence spectroscopies. The association constants and interaction stoichiometries of the bindings were obtained through Benesi–Hildebrand (B–H) method. Particularly, both linear and nonlinear fitting procedures were performed to evaluate the possible 1:2 interactions. Experimental results showed that hydrogen-bonding interactions existed in both of the two systems, resulting in regular changes in the absorbance and fluorescence characteristics of the porphyrins. The association constants and stoichiometries determined from absorbance and fluorescence studies were in excellent agreement. Using a nonlinear fitting method, we demonstrated that the one-step 1:2 interaction took place in the TPPS₁–DMMP system, and the association constants were determined to be 71.4 M⁻¹ by absorbance measurements and 70.92 M⁻¹ by fluorescence measurements. The interaction stoichiometry of the TPPS–DMMP system was 1:1, and the association constants were determined to be 16.06 M⁻¹ by absorbance measurements and 16.03 M⁻¹ by fluorescence measurements. It was concluded that the interaction between TPPS₁ and DMMP was stronger than that between TPPS and DMMP.     

大型天文望远镜主镜镀膜技术

采取主镜镜面向上真空蒸镀制备方式,开展了大型天文望远镜主镜铝加介质保护反射膜技术研究。结合ZZS3200型镀膜设备真空室几何配置,对传统膜厚分布计算物理模型进行了修正,分别分析了铝膜与介质膜层膜厚均匀性。结果表明:理论分析与实验数据一致,直径2.4 m范围内膜厚不均匀性约5.5%。通过优化工艺,成功制备出1.8 m平面镜薄膜元件,在350~1 800 nm波段范围内,膜层平均反射率88.6%,通过了环境稳定性测验。     

GENERALIZED VARIATIONAL PRINCIPLESFOR VISCOELASTIC THIN AND THICK PLATES WITH DAMAGE

From the constitutive model with generalized force fields for a viscoelastic body with damage, the differential equations of motion for thin and thick plates with damage are derived under arbitrary boundary conditions. The convolution-type functionals for the bending of viscoelastic thin and thick plates with damage are presented, and the corresponding generalized variational principles are given. From these generalized principles, all the basic equations of the displacement and damage variables and initial and boundary conditions can be deduced. As an example, we compare the difference between the dynamical properties of plates with and without damage and consider the effect of damage on the dynamical properties of plates.     

激光烧结石墨烯铜复合材料温度场有限元模拟

在激光烧结石墨烯增强铜基复合材料的过程中,了解瞬时温度场分布对优化工艺参数、控制烧结质量有重要作用。建立了激光烧结预涂在42CrMo基板上的石墨烯铜的混合粉末的有限元模型。研究了激光烧结过程温度场分布,熔池的几何参数以及烧结层与基体的冶金结合宽度。为了验证模拟结果,使用与模拟相同的参数进行了单道激光烧结的实验。研究表明,热传导、热辐射和相变潜热在激光烧结过程的温度场分布中起重要作用。实验结果与模拟结果较为一致。所以可以依据模拟结果预测实验的温度场分布和熔池几何参数,同时也可以据此优化激光烧结参数。     

移动周期载荷作用下孔隙热弹性地基的动力学响应

根据孔隙热弹性线性理论,论文首先建立了在移动周期载荷作用下孔隙热弹性地基动力学响应分析的数学模型,其中提出了在周期性边界上必须满足的6类适当的条件,即界面位移相等、应力相等、孔隙百分比相等、温度相等以及在外法线方向孔隙发展相等和温度导数相等.在此基础上,分别采用微分求积法(DQM)和有限差分法(FDM)对控制方程进行空间和时间离散,并求解.作为算例,分别研究了在移动周期载荷和极限车载作用下孔隙热弹性地基的动力学响应,考察了车速对沉降、孔隙体积百分比和温度的影响.可以看到,论文提出的处理周期性问题DQM,具有精度高、收敛性好,计算效率高等特点.     

激光熔敷镍石墨烯立方氮化硼涂层的耐磨性能

在AISI 4140基体上采用预置材料激光熔敷的方法制备了镍石墨烯立方氮化硼(Ni-Graphene-CBN)复合材料涂层。X射线衍射(XRD)和Raman测试证明了石墨烯和CBN存在于所制备的涂层材料中。扫描电镜(SEM)图片给出了所制备的复合材料涂层的表面和断面形貌。进行了复合材料涂层的纳米机械性能和耐磨性的测试。测试结果表明:随着CBN含量的增加,复合涂层的硬度及弹性模量相应提高,分别由4.3 GPa提高到6.2 GPa和101 GPa提高到140 GPa; 同时其耐磨性也有明显改善,6% CBN含量的涂层摩擦系数由基体材料的0.2降低到0.15,最大磨损量降到基体磨损量的一半。     

碱金属碱土金属化合物标准熵的拓扑研究

定义离子极化力参数 gi.在分子拓扑图的邻接矩阵基础上 ,由 gi 建构极化力连接性指数 mG ,其中 0 G、1G对无机分子有良好的结构选择性 .计算了 6 4种碱金属、碱土金属的氧化物、卤化物、硫化物、硒化物等的 0 G、1G ,发现它们的标准熵与分子的大小及分子中的原子数正相关 ,而与分子中离子的极化力负相关 .这与其标准熵的递变规律相一致 .所以 ,化合物的 0 G、1G必然与其标准熵表现出良好的相关性 .研究结果表明 ,其预测值和实验值基本吻合 ,优于Latimer法以及Randic Kier连接性指数     

氟喹诺酮三唑酮衍生物抗增殖活性的CoMFA模型

应用比较分子力场分析法(CoMFA)研究了18种氟喹诺酮三唑啉酮衍生物对人白血病HL60细胞的体外抗增殖活性(pH).建立的模型在高相关系数值(R2=0.969)和交叉验证系数值(R2ev=0.473)方面显示出良好的相关和预测能力.空间场和静电场对pH的贡献分别为58.5％和41.5％.基于CoMFA等高线图,揭示了...     

Adsorption Behavior of Asymmetrical Triblock Copolymers at the Solid‐Liquid Interface by Monte Carlo Simulation

Summary: Monte Carlo simulation on a simple lattice model has been used to study the adsorption of asymmetrical triblock copolymers from a non‐selective solvent at the solid‐liquid interface. The size distributions of train, loop and tail configurations for those copolymers are obtained as well as other details of the adsorption layer microstructure. Also the influence of adsorption energy and the role of molecular symmetry are investigated. A segment‐density profile, the adsorption amount, the surface coverage, and the adsorption layer thickness have been determined. Finally, it is shown that the adsorption behavior of an asymmetrical copolymer can be predicted from the symmetrical copolymer.

Size distributions of the tail configuration for A_8−kB₂₀A_k.