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- Base on the nonequilibrium solvation theory, the numerical calculation formulas for the conductor-like-screening-model(COSMO) 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(COSMO)的相关公式.
- Keywords Nonequilibrium solvation;Electron transfer;Spectral shift;Numerical algorism;Two sphere model; 非平衡溶剂化;电子转移;光谱移动;数值解;双球模型;
- Keywords hydrogen bond;nonequilibrium solvation effect;electron transfer;solvent reorganization energy;spectral shift; 氢键;非平衡溶剂化效应;电子转移;溶剂重组能;光谱移动;
- Keywords nonequilibrium solvation;electron transfer;spectral shift;solvent reorganization energy;solvent effect;explicit solvent model;continuous medium theory; 非平衡溶剂化;电子转移;光谱移动;溶剂重组能;溶剂效应;显溶剂模型;隐溶剂模型;连续介质理论;
- Nonequilibrium solvation 非平衡溶剂化
- This process is known as solvation. 这个过程称为溶剂化。
- It is in such a nonequilibrium state that lives last and develop. 生命就是在这种非平衡态中延续、发展的。
- Mine debris flow clough is a nonequilibrium opening system which is influnced by various factors. 矿山泥石流沟是受各种因素影响的远离非平衡态的开放系统。
- Polymorphism, solvation, or particle size has an important effect on bioavailability. 多态现象、溶剂化作用或粒度大小对生物利用度有重要影响。
- Any debris flow clough is a nonequilibrium opening system which is influnced by warious factors. 任何一条泥石流沟都是受到各种因素影响的远离非平衡态的开放系统。
- The new drug substance must meet its original specifications for crystalline form and/or solvation. 原料药必须符合有关晶形和溶剂化物的原定规格。
- The rotational nonequilibrium phenomenon in a CW DF chemical laser was experimentally studied. 在连续波DF化学激光实验中研究了转动非平衡现象。
- An new uncoupled method was introduced to simulate numerically nonequilibrium flow which had the stiffness problem. 给出一种计算化学非平衡流动的解耦方法。
- Nonequilibrium molecular dynamics simulation method is used to calculate the thermal conductivity of Si nanowires. 摘要采用非平衡态分子动力学方法模拟了硅纳米线的热传导性能,并对其主要影响因素作了分析。
- They are preferentially solubilized within the bulk of the solution and excluded from the solvation layers of macromolecular surfaces. 他们大部分在优先溶解、排除溶剂高分子表面层。
- Thus, it is further evidence for the application of the Lee-Yang theory in a wider class of nonequilibrium systems. 因此,进一步验证了李-杨平衡相变理论能够应用到更为广泛的非平衡系统。
- Carbonium ions in solution derive much of their stability from solvation effects and are formed more easily in more polar media. 正碳离子在溶液中由溶剂效应获得更高的稳定性,而且在极性较高的介质中更容易形成。
- TRPO process with nonequilibrium extraction technique will be promising to remove actinides from HLLW. 后者对用TRPO 煤油溶液处理我国生产堆高放废液有着良好的应用前景。
- Any of various processes of combination,such as hydration,solvation,or complex - ion formation,depending on relatively weak chemical bonding. 缔合靠相对弱的化学束缚而产生的化合过程的一种,如水合、融合或结合
- A dynamic nonequilibrium stage model of multicomponent distillation processes is developed in this paper. 提出了-种通用的多元精馏过程非平衡级动态模型。