溶剂化

Linear solvation energy relation was firstly introduced in the paper, and the method and step of gaining the special parameters of solvent and solute were introduced in detail, and these special parameters were used to selection and optimization of extractive agent in extractive distillation. The model of predicting activity coefficient at infinite dilution was established by linear solvation energy relation. By the above theory, several candidate solvents were selected to separate C5 fraction, and by experiment of vapor-liquid phase equilibrium at atmosphere pressure, the mixture of N-methyl-pyrrolidone including 4% water was used extractive agent of separating C5 fraction. Then binary vapor-liquid phase equilibrium of the some compound in C5 fraction and N-methyl-pyrolidone were determined at atmosphere pressure and correlated by NRTL equation. Isoprene being objective compound, experiments were operated in the laboratory-scale column; the processes were simulated by RadFrac model in ASPEN PLUS. And by the combination of experiment and simulation, the new process of separation of C5 was established.

本文首先对线性溶剂化能关系进行了分析介绍，也介绍了采用溶剂化能关系得到溶质溶剂特性参数的方法步骤，并将这些参数用于萃取精馏萃取剂的选择与优化；也通过线性溶剂化能关系式建立无限稀释活度系数预测模型，取得了一定的预测精度；将通过上述方法初选的溶剂进行了常压汽液平衡的测定研究，通过实验研究选定含水4%的N-甲基吡咯烷酮溶液做为C5分离的萃取剂，测定了大量N-甲基吡咯烷酮与C5组分的二元平衡数据，并进行关联计算；以异戊二烯为目标产物在实验室规模的精馏塔内进行了C5分离的实验研究，取得大量塔内数据；通过选用合适的热力学模型，采用ASPEN中RadFrac模块对分离过程进行模拟研究，通过实验与模拟相结合，建立了C5分离的新工艺，为将来的工业化打下了坚实的基础。

Of particular, hydrogen bonding which is a short-range force is not completely predictable from bulk electrostatics.

本文通过不同体系溶剂化性质的研究对离散—连续组合溶剂化模型进行了探讨。

Based on LSER method, the relationship between the acute toxicity of 26 substituted aromatic compounds on Photobacterium phosphoreum, Daphnia magna and fathead minnow and their theoritical solvatochromic parameters, the high correlation were found, it provided an example to introduce the quantum chemical parameters into QSAR study.

以线性溶剂化能相关理论为基础，利用理论溶剂化参数分析了26种取代芳香化合物对呆鲦鱼、发光菌和大型蚤的急性毒性，为成功地将量子化学参数引入QSAR研究探寻了一条新路。

On the other hand, in accordance with the principle of solvation, its high polymer dissolution and swelling and phosphatization for solvent, that is, they say polymers and solvent, solvent molecules on the polymer molecules of the forces generated from each other.

另一方面，在溶剂化的原则下，其高聚合物的溶胀和溶解与溶剂化作用有关，即常说的高分子聚合物和溶剂接触时，溶剂分子对高聚物分子相互产生的作用力。

In the second chapter, the candidate introduces the progresses of the laboratory in the area of nonequilibrium solvation theory.

首先介绍了经典的溶剂化理论的产生、发展和目前的状况，指出了当前非平衡溶剂化理论遇到的问题。

Base on the nonequilibrium solvation theory, the numerical calculation formulas for the conductor-like-screening-model have been established.

基于非平衡溶剂化理论，推导了用于非平衡溶剂化能数值计算的类导体屏蔽模型的相关公式。

Liquid-phase epoxidation of allyl chloride with hydrogen peroxide was carried out over Ti-MWW, a novel titanosilicate with the MWW structure, to synthesize epichiorohydrin selectively and effectively. Ti-MWW proved to be superior to the conventional TS-1 catalyst in both catalytic activity and product selectivity. Ti-MWW prefers aprotic solvents of acetone and acetonitrile, both of which can restrain the solvolysis of epichiorohydrin, whereas TS-1 favors a protic solvent of methanol.

研究了具有MWW结构的新一代钛硅分子筛Ti-MWW催化剂对烯丙基氯液相环氧化高效合成环氧氯丙烷的催化性能结果表明，Ti-MWW的催化活性以及产物选择性均优于传统的钛硅分子筛TS-1，对于Ti-MWW，合适的溶剂为非质子性溶剂丙酮和乙腈，在该溶剂中环氧化物不易发生溶剂化开环反应；而对于TS-1，合适的溶剂是质子性溶剂甲醇，但甲醇可导致醇醚副产物的生成。

The spectroscopically free anion and contact ion pairs are found in PC, EC, DMF, BL, DMSO and acetone solvents, and dimer of contact ion pairs in other solvents.

同时，本文还利用特征谱带的相对强度研究了锂离子在PC-DEC、PC-DMF、EC-DMC、DMSO-AN、DMSO-AN、DMF-THF等二元混合溶剂中的优先溶剂化，锂离子一般被DMF、DMSO分子优先溶剂化。

Based on the retention and Z (the number of solvent molecules involving in t he displacement from stationary-phase surface ), log I (a constant relating t o the affinity of 1 mol of solute to the bonded stationary phase ), and j (a const ant r elating to the affinity of 1 mol of solvent to the bonded stationary phase ), th e elution strength of acetic acid-water mobile phase was found to be stronger th a n that of methanol-water-TFA.

用参数Z （1 mol溶剂化溶质被溶剂化固定相吸附时从两者接触表面释放出置换剂的摩尔总数），log I （与1 mol溶质对固定相亲和势有关的常数）和j（与1 mol溶剂对固定相亲和势有关的常数）对9种蛋白质在此流动相体系中的保留进行了表征。

It is shown that in solution the ion pairs can exist in such different forms as contact ion pair, solvent-separated ion pair or free solvated ions. Solvent polarity influences not only the spectral properties of different forms, but the equilibrium between them as well, leading to change of physicochemical properties of the ion pairs.

观察到在溶剂中离子对可以各种形式存在，如紧密离子对、溶剂分隔离子对或溶剂化的自由离子，溶剂的极性不仅影响各种存在形式的光谱性质，而且影响它们之间的平衡关系，进而影响离子对体系的物理化学性质。

In the United States, chronic alcoholism and hepatitis C are the most common ones.

在美国，慢性酒精中毒，肝炎是最常见的。

If you have any questions, you can contact me anytime.

如果有任何问题，你可以随时联系我。