重点介绍液上气相色谱法与基团贡献法。
Headspace gas chromatography method and group contribution method are emphatically introduced.
首次用基团贡献法估算了沸点下表面张力。
New group contribution methods of estimating the surface tension at boiling point were proposed for the first time.
本文综述各种用于液体混合物的基团贡献法。
The group contribution method for liquid mixtures are reviewed.
基团贡献法可用来关联并预测反相高效液相色谱保留值。
The correlation and prediction of retention were realized by group contribution method in RP HPLC.
采用浊度滴定法测定和基团贡献法估算了酚酞基聚醚砜的溶解度参数。
The solubility parameter of phenolphthalein poly (ether sulfone) (PES-C) was determinated by using turbidity titration method, and estimated by using group contribution method.
随着绿色溶剂和新型聚合物材料需求的增加，基团贡献法CAMD将大有应用前景。
With the increase of the demand for green solvents and new polymers, the CAMD based on group contribution method will apply widely in these fields.
提出了估算含氧化合物的正辛醇/水分配系数的基团贡献法———GC-K3基团贡献法。
New method named GC-K3 group contribution method for the esxtimation of the octanol-water of oxygenous compounds is presented.
利用基团贡献法可预测化合物的性质，还能用于化合物的计算机辅助分子设计(CAMD)。
Group contribution method can be used not only to estimate the properties of compounds, but also in computer-aided molecular design (CAMD).
应用基团贡献法计算生物高聚物及共混、共聚的玻璃化转变温度，计算结果与实验值吻合较好。
The calculating results are in good agreement with experimental values by using group - contribution technique to calculate glass transition temperature of biopolymers and its blends and copolymers.
针对体系的非理想过程，采用UNIFAC基团贡献法计算液液平衡常数，解决了实验数据不足造成的局限。
As to the non-linear process of the system, we calculate the constant of the Liquid-liquid equilibrium by making use of the UNIFAC Method to solve the problem of the lack of experimental data.
预测结果表明线性和非线性基团贡献法的预测效果都很好，相比而言，非线性方法对生物降解性的预测更准确。
However, nonlinear group contribution method can provide a superior fit to biodegradation and produce a lower prediction error than the linear group contribution method.
已开发出的解码软件成功地实现了结构代码向联结矩阵的转化，从而为基团贡献法组合相应的基团奠定了基础。
A decoding software system is also developed, which can be used to convert the structure code concerned into connection matrix method.
本文研究了采用基团贡献法和分子动力学模拟计算和预测燃料物性的理论方法，对高密度燃料的物性进行了计算。
In this work, the theoretic methods including group contribution method and molecular dynamics simulation are used to estimate the properties of high-density fuels.
利用对数线性模型，以及UN IFAC基团贡献法对溶质的溶解度进行了估算，发现估算值与测定值吻合得较好。
The solute solubility in cosolvent systems has also been estimated using a Ig - linear solubility model and UNIFAC method. The calculated results were in good agreement with the experimental values.
本文论述了基于基团贡献法CAMD的基本原理，以及在溶剂和聚合物等领域分子设计的应用，对分子设计的计算方法也作了简单的介绍。
The principle of the CAMD based on group contribution method and its applications in solvents and polymers design were described in detail. And the methodology used in CAMD was also introduced.
本文研究结果表明，基团贡献法和分子动力学模拟能够较准确地计算高密度燃料的各种物性，可以为高密度燃料的设计及合成提供预测和指导。
In summary, group contribution method and MD simulation can properly calculate the properties of high-density fuel. They may providing a guidance for fuel design and synthesis.
本文研究结果表明，基团贡献法和分子动力学模拟能够较准确地计算高密度燃料的各种物性，可以为高密度燃料的设计及合成提供预测和指导。
In summary, group contribution method and MD simulation can properly calculate the properties of high-density fuel. They may providing a guidance for fuel design and synthesis.
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