溶剂化

Hydrocyanic acid and water proceed via a five-centred transition states then transformed by its exterior hydrogen-bond; The results show that the activation energy of the isomerizing reaction in the aqueous phase is lower than that in the gas phase. It is likely that the hydrogen bonds formed in the complexes and the solvent effect play an important role.

计算结果表明，在水相中异构化过程的活化能比在气相中低，无论在气相还是在水相中异氢氰酸通过水氢键转化成氢氰酸容易些，而氢氰酸由水氢键转化成异氢氰酸相对要困难些，分子间氢键和溶剂化效应在异构化反应过程中起到重要的作用。

The solvent effects were investigated by means of the polarizable continuum model using THF as a solvent at B3LYP/6-31G level.

在B3LYP/6-31G水平上，以四氢呋喃为溶剂，采用可极化连续模型研究了溶剂化效应。

The solvent effects were studied with the conductor-like polarizable continuum model respectively in the solvents acetonitrile and water, and we found that the solvent effects reduce the activation energy, but the reduction is small, these reactions are not sensitive to the solvent polarity.

采用导电极化连续介质模型分别研究了在乙腈与水溶液中反应的溶剂化效应，发现这些溶剂可降低反应的活化能，但降低的程度比较小，反应速率变化不大。

A compromise between the implicit and explicit models, known as discrete-continuum, cluster-continuum, semicontinuum, orsupermolecule-continuum model, is to include several solvent molecules around the solute into the QM part, but the rest bulk solvent is treated with the continuum theory.

结果表明：(1)，离散—连续组合模型既在从头算水平考虑了溶质分子和第一溶剂化层中溶剂分子间的短程作用，又包含了溶剂效应的长程静电作用；既包括了量子力学的精确性，又利用了连续场的高效性。

The solvation structure and dynamical properties were analyzed in detail by comparing with aqueous systems.

同时，还详细研究了离子溶剂化圈内溶剂分子的取向分布和停留时间。

The reduction of energy of activation in the concerted path of the aminolysis of phenyl formate was found to be more significant than that in the neutral stepwise process due to the solvent effect of water, ethanol and acetonitrile.

水、乙醇和乙腈溶剂可降低协同途径的活化能，溶剂化效应的大小对溶剂的极性不敏感。

Aiming at the shortages of solvent-containing coating such as environment pollution , resource waste, low shield ability of one pass daubing coating and short life of efficient protection.

针对溶剂型涂料污染环境、浪费资源以及一道涂层隔离屏蔽能力低、有效保护时间短的问题，本文展开了对Al-Mg-Zn牺牲型涂料的无溶剂化研究。

And in contrary, aniline has the intensive association tendency. Thisbehavior is believed to some degree to be related to the nature of solvated segments.

但仍可看到含氯的溶剂(1，2－二氯乙烷和氯仿)以及丁酮的〓较低，而含氮的溶剂的〓则较高，可认为它在一定程度上反映了溶剂化链段的特性。

The binding free energy calculations by the following equation:〓 In first equation, the left parenthesis denotes the absolute free energies associated with complex system G〓 and unbound protein G〓, respectively, while the right parenthesis contains solvated inhibitor G〓 and solvent water G〓.

预测结合自由能的计算公式如下：〓ΔG〓是体系结合自由能，G〓是复合物的绝对自由能，G〓是未结合抑制剂的蛋白质绝对自由能，G〓被溶剂化的抑制剂绝对自由能，G〓溶剂水的绝对自由能。

For Et4NBF4/AN, the least ionic transfer and diffusion resistance led to an excellent capacitance retention property. For Bu4NBF4, due to the larger solvated ion diameter and higher ion transfer resistance, the capacitive performances were inferior to those of Et4NBF4 in terms of specific capacitance and power density.

实验结果表明：对于高微孔比率的电极材料，由于Et4N+的溶剂化离子半径小于Et4N+的溶剂化离子半径，因此，Et4NBF4体系下的电荷存储密度和有效表面利用率更高，电容性能优于Bu4NBF4。

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。