Liu Xiaoya

Study of analytic potential energy function and stability for PuOn + with density functional theory

The theoretical study of PuOn + (n=1,2,3) using a density functional method shows that PuO+ (X6Si-) and PuO2+ (X5Si-, 7Si-, 9Si-) ions are stable and the PuO3+ (4Si+, 6Si+) ion is unstable. The analytic potential energy functions of X6Si- for PuO+ and X5Si-, 7Si-, 9Si- for PuO2+ have been derived and their force constants and spectroscopic data have been calculated.

Potentional Energy Function and Stability of PuO n

用密度泛函Ｂ３ＬＹＰ方法对ＰｕＯ＾ｎ＋（ｎ＝１，２，３）分子离子进行了理论研究。结果表明，ＰｕＯ＾＋、ＰｕＯ＾２＋分子离子能稳定存在，电子状态是Ｘ＾６∑＾－（ＰｕＯ＾＋）、Ｘ＾５（ＰｕＯ＾２＋）、＾９∑＾－（ＰｕＯ＾２＋、＾７∑＾－（ＰｕＯ＾２＋），导出了相应的几何性质，力学性质和光谱数据。ＰｕＯ＾３＋分子离子不能稳定存在。

Self-Assembled HA/PDM Particles and Emulsification Properties

The anionic biomacromolecule, hyaluronic acid (HA), and cationic monomer, 2-(dimethylamino) ethyl methacrylate (DM), were used to construct an opposing charge polymer/monomer complex. Positively charged poly(2-(dimethylamino)ethyl methacrylate) (PDM) was prepared when DM monomers polymerized in aqueous solution. Self-assembly between PDM and HA was driven by electrostatic interaction, and HA/PDM complex colloid particles were formed in the aqueous medium. The HA/PDM complex structure was characterized by Fourier transform-infrared (FTIR) spectroscopy. The self-assembly behavior between HA and PDM, and the influence of polymerization time on HA/PDM complex colloid particle size, were investigated by dynamic laser scattering (DLS). Morphologies of the colloid particles were characterized by transmission electron microscopy (TEM). The influence of pH on the size and zeta potential of the colloid particles was investigated, and the emulsification of the colloid particles was preliminarily explored. The results showed that no HA/DM complex aggregates were formed before the polymerization of DM monomers. Spherical HA/PDM particles were spontaneously formed through electrostatic interaction between HA and PDM, coinciding with the gradual polymerization of DM. Particle sizes gradually decreased and stabilized with increasing polymerization time. The HA/PDM particles were pH sensitive and possessed improved emulsification properties compared with uncomplexed HA and PDM.

PEDOT:PSVMA/AuNPs导电墨水的合成及应用

本文以苯乙烯磺酸钠（SS）、7-（4-乙烯基苄氧基）-4-甲基香豆素（VM）和丙烯酸（AA）作为反应单体，合成了一种光敏性双亲共聚物 PSVMA，利用1HNMR与UV-Vis光谱对其结构和组成进行了表征。以PSVMA 作为软模板和掺杂剂，氯金酸作为氧化剂，通过化学氧化法聚合得到水分散的PEDOT：PSVMA/AuNPs导电复合物，平均粒径是66.7±0.5 nm。将其作为基础墨水，调节配方制得了 PEDOT：PSVMA/AuNPs 喷墨打印墨水，分别以相纸和PET膜为基材制得了图案化的柔性导电膜，该柔性导电膜具有较好的导电性，经紫外光引发导电膜中的香豆素基团二聚后，其耐水性大大提高。

Surface Hydrophilicity of Spherical Micelle from Self-Assembly of Random Copolymer: A Dissipative Particle Dynamics Simulation

Coarse-grained models with different ratios of numbers of hydrophilic particles to hydrophobic particles were built for amphiphilic random copolymers. The surface hydrophilicity of spherical micelles formed from self-assembly of amphiphilic random copolymers in solution was investigated via dissipative particle dynamics (DPD) simulations. The simulations showed that solid spherical micelles are formed from self-assembly of amphiphilic random copolymers in selective solvents. The surface hydrophilicity of spherical micelles is related to the content of hydrophilic particles and selectivity of the solvent. The surface hydrophilicity of spherical micelles increases with increasing content of hydrophilic particles. In addition, the surface hydrophilicity of spherical micelles increases with the increase of the repulsion parameters between hydrophobic particles and solvent, which is in good agreement with the experimental results. These findings can provide theoretical guidance for molecular design and experimental studies on self- assembly of amphiphilic random copolymers in solution.

Theoretical study on molecular reaction dynamics of the D+OT system

The atomic and molecular reaction dynamics for Si（1Dg）+H2（0，0）and H（2Sg）+SiH（0,0） have been studied on the potential energy function SiH2（X1A1） by Monte-Carlo quasi-classical trajectory approach.It is shown that the reaction Si（1Dg）+H2（0，0）has no threshold energy，and the principal product of this reaction is SiH2（X1A1）.However, the reaction H（2Sg）+SiH （0,0） gives a great number of products of the interchange reaction of H（2Sg）+SiH （0,0）→Si（1Dg）+H2（0，0），and it has also no energy threshold.