低分子量聚丙烯酸钾的合成及其应用

采用水溶液聚合法制备了低分子量聚丙烯酸钾（PAAK），并作为新型消焰剂加入单基发射药中。通过火焰原子吸收光谱法测试了PAAK中钾的含量；用乌氏黏度计测定了特性黏度；采用DSC法研究不同pH值的PAAK与硝化棉（NC）的相容性；利用充氮氧弹法对添加PAAK、硝酸钾KNO₃、硫酸钾K₂SO₄的单基发射药的燃烧残渣进行了对比研究。结果表明，合成的PAAK中，钾的质量分数为15.21%，相对分子量在3 000左右，有利于和NC均匀混合，且在中性或微碱性（pH＝7.0~7.5）的情况与NC相容性良好。与传统的KNO₃、K₂SO₄消焰剂相比，PAAK能够和NC均匀混合，制备均质透明的单基发射药；PAAK发射药的燃烧残渣最少，占发射药质量的0.18%。     

The superlattice structure and self-adaptive performance of C–Ti/MoS2 composite coatings

To improve the self-adaptability of MoS₂ coating in different environments, the coatings were doped with functional C and Ti by unbalanced magnetron sputtering system. The clear superlattice structure with minimal modulation period was investigated by High Resolution Transmission Electron Microscope (HRTEM). The co-doped coatings have better mechanical properties due to the special structure and the formation of C–Mo, Ti–S and Ti–O bonds, and better lubrication performance in both high humidity and vacuum than those of the single-doped ones. The doped Ti not only facilitates the formation of the MoS₂ (002) basal plane, but also improves the oxidation resistance of the composite film. The degree of friction-induced graphitization on the wear tracks and the quality of transfer films on the wear scars are key factors affecting the lubrication performance of the composite film. In the high-humidity environment, the reasonable doping elements can promote the formation the high-quality transfer film by interacting with H₂O water molecules, which will benefit the lubrication of the coating better. Our findings deepen the understanding of MoS₂ composite coating and provide a new solution for improving the self-adaptability of the coating.     

蛋类礼盒包装结构的缓冲性能研究

目的研究蛋类礼盒包装结构的缓冲性能。方法以蛋类尺寸为基础,建立可发性聚乙烯(expandable polyethylene. EPE)缓冲单元结构和组合结构,进行静态仿真分析和实验验证,比较结构在形状、叠合层数、组合形式等参数变化时的载荷与位移。结果结构层数变化相同时,单元结构的极限载荷从143N增加到236 N,组合结构的极限载荷从224 N增加到476 N,均呈近线性增长。结论蛋类礼盒包装中,组合结构的承载能力优于单元结构,通过单元结构的组合,可满足不同蛋类的包装要求。     

La2O3对SiO2-CaO-Al2O3-MgO熔体黏度和结构的影响

使用分析纯物质模拟微晶玻璃熔体，分别采用柱体旋转法和拉曼光谱技术研究了La2O3含量对SiO2-CaO-Al2O3-MgO熔体黏度和结构的影响规律。结果表明：熔体黏度和黏流活化能随着La2O3含量的增加而降低；拉曼光谱表明La2O3能破坏硅酸盐结构（Qn），随着La2O3含量的增加，Q1、Q2的百分含量增加，Q3的百分含量减小，Q0的百分含量基本不变，表明熔体中非桥氧数量增加，熔体聚合度降低。La2O3在熔体中起网络修饰体的作用。     

Effect of strontium substitution on the structure and dielectric properties of unfilled tungsten bronze Ba4-xSrxSmFe0.5Nb9.5O30 ceramics

The effects of Sr²⁺ substitution for Ba²⁺ on phase structure, microstructure, dielectric and electric properties for Ba_4-xSr_xSmFe_0.5Nb_9.5O₃₀ (x = 0, 1, 2, 3 and 4) ceramics were systematically researched. X-ray diffraction patterns show that Ba_4-xSr_xSmFe_0.5Nb_9.5O₃₀ (x = 0, 1, 2 and 3) ceramics are tetragonal tungsten bronze compound with a space group of P4bm, while the sample for x = 4 is an orthorhombic structure compound. The result can be corroborated by the analysis of Raman spectroscopy. As the Sr²⁺ contents increase from 0 to 3, the full width at half maximum of Raman lines of all samples increase gradually, indicating that the degree of lattice distortion increase. All tetragonal tungsten bronze ceramics exhibited a broad permittivity peaks, accompanied by frequency dispersion, indicating all samples are relaxor. The electrical properties of BSSFN ceramics were further studied by complex impedance spectroscopy. XPS spectrum shows that Fe²⁺ and Fe³⁺ coexist in Ba_4-xSr_xSmFe_0.5Nb_9.5O₃₀ ceramics, and their proportion varies with the concentration of Sr²⁺.     

高性能碳基储能材料的设计、合成与应用

电化学储能器件的性能很大程度上决定于其电极材料。碳材料具有来源广泛、化学稳定性好、易于调控、环境友好等优点，被广泛应用于各类能量存储系统，但仍存在能量密度低、倍率性能差等问题。本文从碳材料孔结构调控、杂原子掺杂、与金属氧化物复合三个角度，综述了构建高性能碳基储能材料的设计合成策略，介绍了其在锂/钠离子二次电池、超级电容器等领域的研究进展，对几种方法策略的优缺点进行了总结，并对未来的研究方向进行了展望。本文对高性能碳基储能电极材料的设计开发具有积极意义。     

高性能有机氟材料制备科学及应用进展

有机氟材料具有优异的热氧稳定性、耐化学腐蚀性、耐老化性、不黏性、电绝缘性以及极小的摩擦系数等特性，因此作为一种不可替代的材料广泛应用于高新技术产业。近年来高新技术产业发展对高性能有机氟材料的需求引发了学术界和工业界对氟材料的研究兴趣。依据本文作者的研究经历及有机氟材料的发展方向，本文介绍了氟树脂（新型含氟聚合物、电活性含氟聚合物、新型全氟磺酸聚合物、聚四氟乙烯3D打印）及氟橡胶（过氧化物硫化氟橡胶、耐低温氟醚橡胶、耐高温全氟醚橡胶、全氟聚醚基类玻璃橡胶）的制备科学及应用进展，特别阐述为了满足航空航天、能源、信息等高新技术产业需求发展的新一代高性能有机氟材料。本文也介绍了近期出现的聚四氟乙烯新成型技术及类玻璃氟橡胶。文章指出发展绿色环保和高效的高性能有机氟材料制备及成型加工方法是今后的发展方向。     

Generic mathematical programming formulation and solution for computer-aided molecular design

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.     

Electronic structure and absolute band edge position of tetragonal AgInS2 photocatalyst: A hybrid density functional study

Energy bands, effective mass of carriers, absolute band edge positions and optical properties of tetragonal AgInS₂ were calculated using a first-principles approach with the exchange correlation described by B3LYP hybrid functional. The results indicate that tetragonal AgInS₂ has a direct band gap of 1.93 eV, which reproduce well experimental value. Calculated effective masses of electrons and holes are both small which are beneficial to separation and migration of electron and hole pairs. This implies that AgInS₂ has good photocatalytic performance. The calculated optical characteristics indicate that AgInS₂ has a slight anisotropy for both the real and imaginary parts of the dielectric function and exhibits large optical absorption in the visible light region. Furthermore, the calculated band edge positions in (100), (010) and (001) surfaces indicate that tetragonal AgInS₂ is beneficial to the reduction and oxidation of water to hydrogen and oxygen under visible light irradiation.     

Blocked crystallization in capped ultrathin polymer films studied by molecular simulations

The crystallization of capped ultrathin polymer films is closely dependent on film thickness and interfacial interaction. Using dynamic Monte Carlo simulations, the crystallization behaviors of polymer films confined between two substrates were investigated. The crystallization rate of confined polymers is reduced with high interfacial interactions. Above a critical strength of interfacial interaction, polymer crystallization in the thin film is inhibited within the simulation time scales. An increase in film thickness leads to a rise in critical interfacial interaction. In thicker films, the chains have more space to change conformation to form crystal stems. In addition, there are fewer absorbed segments in confined chains for the thicker films, and thus the chains have stronger ability to adjust their conformation. Therefore an increase in film thickness can cause a reduction in the entropic barrier required for the formation of crystals and thus an increase in the critical interfacial interaction. © 2018 Society of Chemical Industry