立方型+缔合状态方程模拟离子液体的pVT性质和汽液平衡(英文)

Combining Peng-Robinson (PR) equation of state (EoS) with an association model derived from shield-sticky method (SSM) by Liu et al., a new cubic-plus-association (CPA) EoS is proposed to describe the ther-modynamic properties of pure ionic liquids (ILs) and their mixtures. The new molecular parameters for 25 ILs are obtained by fitting the experimental density data over a wide temperature and pressure range, and the overall aver-age deviation is 0.22%. The model parameter b for homologous ILs shows a good linear relationship with their mo-lecular mass, so the number of model parameters is reduced effectively. Using one temperature-independent binary adjustable parameter kij, satisfactory correlations of vapor-liquid equilibria (VLE) for binary mixtures of ILs + non-associating solvents and + associating solvents are obtained with the overall average deviation of vapor pressure 2.91% and 7.01%, respectively. In addition, VLE results for ILs + non-associating mixtures from CPA, lattice-fluid (LF) and square-well chain fluids with variable range (SWCF-VR) EoSs are compared.     

高分子混合物pVT关系的计算

用链状流体分子热力学模型分别考查了聚苯乙烯／聚2，6－二甲苯醚（PS／PPO），聚苯乙烯／聚乙烯甲醚（PS／PVME），聚苯乙烯／聚丁二烯（PS／PBD0，聚醚砜／聚氧乙烯（PESP／PEO）等高分子共混物以及聚异丁烯／苯（PIB／B），聚异丁烯／环乙烷（PIB/C），聚二甲基硅氧烷／环已烷（PDMS／C）等高分子溶液的pVT关系，结果显示，用一个与温度无关的二相互作用可调参数可满意关联并预测所选体系的比体积。     

基于COSMO-RS模型研究基团修饰[EMIM][OAC]的离子液体对乙腈-水汽液平衡的影响

以1-乙基-3-甲基咪唑醋酸盐([EMIM][OAC])为基准,通过分别在阴阳离子上修饰胺基(-NH₂)、羟基(-OH)、腈基(-CN)、卤素(Br、F)等,虚拟设计了15 种阳离子和21 种阴离子组成的离子液体(IL)。采用基于COSMO-RS 模型的COSMOthermX 软件计算了所设计的离子液体对乙腈-水混合物恒压汽液相平衡的影响,探索了修饰基团的种类、离子液体结构对乙腈相对挥发度的影响规律。研究发现,在阳离子碳链上修饰-NH₂,阴离子(醋酸根和丙酸根)羰基的邻碳上进行单一的-OH 修饰能促进乙腈与水的分离,且阳离子修饰的-NH₂ 数越多,促进分离的效果越明显,其他嫁接方式未取得好的分离效果。虚拟设计的两种阳离子(1-胺乙基-3-甲基咪唑、2,2,2-三胺乙基-3-甲基咪唑)与3 种阴离子(羟基乙酸、2-羟基丙酸、2-羟基-3-胺基丙酸)组合的离子液体分离效果明显比[EMIM][OAC]好。     

及其计算

介绍的概念与分类,的计算以及拓扑学方法在计算中的应用。     

Monte Carlo模拟对称型三嵌段共聚高分子的吸附

The adsorption behavior of symmetric triblock copolymers, Am/2BnAm/2, from a nonselective solvent at solid-liquid interface has been studied by Monte Carlo simulations on a simple lattice model. Either segment A or segment B is attractive, while the other is non-attractive to the surface. Influences of the adsorption energy,bulk concentration, chain composition and chain length on the microstructure of adsorbed layers are presented.The results show that the total surface coverage and the adsorption amount increases monotonically as the bulk concentration increases. The larger the adsorption energy and the higher the fraction of adsorbing segments, the higher the total surface coverage is exhibited. The product of surface coverage and the proportion of non-attractive segments are nearly independent of the chain length, and the logarithm of the adsorption amount is a linear function of the reciprocal of the reduced temperature. When the adsorption energy is larger, the adsorption amount exhibits a maximum as the fraction of adsorbing segment increases. The adsorption isotherms of copolymers with different length of non-attractive segments can be mapped onto a single curve under given adsorption energy. The adsorption layer thickness decreases as the adsorption energy and the fraction of adsorbing segments increases, but it increhses as the length of non-attractive segments increases. The tails mainly govern the adsorption layer thickness.     

物质的性质与其表面曲率的关系

利用热力学方法推导了物质的沸点,熔点、相变热以及溶解热等同物质的表面曲率的关系。同时讨论了物质在分散度很大的情况下其蒸气压和溶解度随温度变化的规律。     

醇及其二元混合物过热现象的热力学分析

测量了甲醇、乙醇、异丙醇３种二元混合物的过热极限，根据热力学稳定性极限条件，导出利用形如ＰｅｎｇＲｏｂｉｎｓｏｎ状态方程求混合物过热极限的计算公式．计算结果与实测结果比较，发现二者吻合较好．     

尿素磷酸盐的制备

讨论了制备尿素磷酸盐的原料选择原则、原料配比对产率及原料利用率的影响、产品质量和产率的关系。并对制备过程进行了物料衡算。     

高分子混合物pVT关系的计算

用链状流体分子热力学模型分别考查了聚苯乙烯/聚2,6二甲基苯醚(PS/PPO)、聚苯乙烯/聚乙烯甲醚(PS/PVME)、聚苯乙烯/聚丁二烯(PS/PBD)、聚醚砜/聚氧乙烯(PESP/PEO)等高分子共混物以及聚异丁烯/苯(PIB/B)、聚异丁烯/环己烷(PIB/C)、聚二甲基硅氧烷/环己烷(PDMS/C)等高分子溶液的pVT关系.结果显示,用一个与温度无关的二元相互作用可调参数可满意关联并预测所选体系的比体积.     

基团物理温火 用图及其应用

基于物质由基团构成的观点,提出了基团物理温火　用的慨念并绘了不同基团的物理温火　用图.利用此图可方便求出不同物质的物理火　用.