环己硅烷类液晶化合物的量子化学研究

运用AM1和PM3两种SCF-MO方法，通过能量梯度全优化计算，给出20种环己硅烷类（苯基乙烷系）液晶化合物的稳定几何构型、电子结构和基本性质．联系有机电子结构理论进行了细致的讨论．     

Waterborne polyurethane assembly multifunctional coating for hydrophobic and antibacterial fabrics

Surface modification of fabrics is a powerful strategy that can endow fabrics with desired effects while keeping the intrinsic properties. Herein, an ordinary strategy, dipping-drying based layer-by-layer self-assembly (LbL) coating, is reported to functionalize fabrics’ surfaces. Firstly, the novel cation waterborne polyurethanes (QAHDPU) and anion waterborne polyurethanes (HDPU) are successfully designed and synthesized. By incorporating targeted molecule, hydantoin diol (HD) and quaternary ammonium salt with long alkyl chain (DOQA), the QAHDPU are antibacterial and hydrophobically functionalized. Taking advantage of strong adhesion, waterborne polyurethanes (WPUs) are physically bonded to surfaces of fabrics to generate durable antibacterial and hydrophobic fabrics. The QAHDPU with long alkyl chain combined with rough and porous fabric surface fabricates hydrophobic fabric surface, which can prevent bacteria from adhering to the fabrics. Furthermore, the coated fabrics present excellent antibacterial properties after chlorination, forming a second barrier against bacteria. The chlorinated coated fabrics, can inactivate 85.0–99.9% of Staphylococcus aureus and 85.0–97.7% of Escherichia coli with contact time of 60 min. The hydrophobic properties of coated fabrics are greatly improved with water contact angles of 122.0°–141.1°. In addition, the proposed method is applicable for a variety of fibers and expected to be used for industrial production.

Graphical abstract

     

High strength,high stiffness and toughness,defect-tolerant waterborne polyurethane with healing and antibacterial abilities

The nature creates many biomaterials such as spider silk which exhibits a combination of stiffness, strength and toughness. However, most of synthetic unfilled materials suffer from a trade-off between toughness and stiffness. Inspired by the structure of spider silk but beyond it, we proposed a novel molecular design to achieve transparent unfilled waterborne polyurethane (WPU) with simultaneously enhanced stiffness (280.9 MPa), tensile strength (25.1 MPa) and toughness (140.0 MJ/m³) as well as good elasticity (710%). The designed WPU comprised homogeneous continuous phase (soft segments) and diverse H-bonds (hard segments) dispersed in it. The increase of rigid molecular chain content and H-bonds contributed to the high stiffness of WPU. Furthermore, the mismatch of stiffness between hard domains and soft segments might promote crack deflection and branching, which endowed the robust WPU with fracture energy of 81.16 kJ/m². The robust WPU film could be healed to recover most of its original mechanical properties (strength for 24.4 MPa and elongation for 610%) under heating. In addition, the WPU films demonstrated good antibacterial performance against Staphylococcus aureus and Escherichia coli after chlorination.     

激光热效应对PPLN晶体倍频效率的影响

从准相位失配关系出发,研究了PPLN晶体倍频效率与温度的关系,针对温度对折射率与极化周期的影响,分析了激光热效应对准相位匹配系统谐波转换过程的影响。采用有限元分析法计算了PPLN材料内部温度分布状况,并对热效应影响下晶体内部倍频效率变化情况进行了计算。计算结果表明:在不同基频光功率密度下,在倍频过程中晶体温度及通光方向截面折射率的分布不同,在倍频晶体出射面倍频效率的分布也不同;随基频光功率密度增大,晶体整体温度与折射率增大,出射端面倍频效率分布随基频光功率密度变化而变化;与理想条件倍频系统相比,激光热效应对晶体倍频效率有一定的影响。