基团贡献法

采用基团贡献法计算得邻二甲苯+苯乙烯二元体汽液相平衡数据，并进而确定了该体系的Wilson方程模型参数。

UNIFAC equation is used to calculate the VLE data of o-xylene + styrene system , and the parameters of Wilson equation are also estimated for this system .

以基团贡献法为基础，采用计算机辅助分子设计方法中的遗传算法设计了链状、环状和单环芳烃三类萃取剂；

The chain compounds , compounds ring and mononuclear aromatics were designed by combining Mod . UNIFAC group contribution method with modified genetic algorithm .

基于~1HNMR测定和基团贡献法预测石油馏分的热化学性质

Thermochemical property prediction on basis of ~ 1 H NMR determination for petroleum fractions

AMP方程的基团贡献法预测含氧物系的蒸气压

The estimation of oxygenated hydrocarbons ' vapor pressure by group contribution of AMP equation

针对影响其安全性最主要的参数，采用基团贡献法、BP神经网络、多元线性回归、偏最小二乘法和支持向量机进行物性参数预测。

Then the main physical parameters were predicted by group contribution method , BP neural network , multiple linear regression , partial least squares and support vector machine .

本文还利用基团贡献法对实测所得试样的损耗模量（E〃）&温度曲线下积分面积（LA）与理论计算值进行了比较，并初步讨论了影响材料阻尼性能的因素。

The loss areas ( LA ) of the samples were compared with the theoretical value calculated via group contribution method , and the results were discussed simply .

推算CFCS替代物导热系数的新的基团贡献法

A new contribution method used in the thermal conductivity calculation for CFC S substitues

UNIFAC基团贡献法预测加压下的二元共沸点

Prediction of binary azeotrope at superatmospheric pressures by UNIFAC method

UNIFAC基团贡献法对合成硝基麝香固液平衡的研究

Prediction of solid-liquid equilibrium to synthetic nitro-musk by using UNIFAC group-contribution method

利用UNIFAC基团贡献法计算液相活度系数。

The liquid-phase activity coefficients are calculated by UNIFAC group contribution method .

UNIFAC基团贡献法预测混合制冷剂的气液相平衡

Estimation of refrigerant mixture phase equilibrium with UNIFAC model

计算活度系数的UNIFAC基团贡献法（Ⅱ）

UNIFAC group contribution method for estimating activity coefficients (ⅱ)

UNIFAC基团贡献法&推算二元和多元非电解质液体混合物表面张力

Prediction of Surface Tension of Binary and Multicomponent Non-electrolyte Liquid Mixtures by UNIFAC Group Contribution Method

UNIFAC基团贡献法是目前流行的一种重要的推算相平衡的方法。

UNIFAC group-contribution method is a very important method to be used to calculate the phase equilibrium .

用Benson基团贡献法计算了碳酸二甲酯的热力学数据△Hf0、△Gf0和热容Cp。

The standard heat of formation , free energy and heat capacity of dimethyl carbonate ( DMC ) are calculated by the method of group contribution .

UNIFAC基团贡献法在体系中的应用填补了一些UNIFAC&r~∞参数数据，共回归了9个亚基团的44个基团交互作用参数。

Application of UNIFAC group-contribution method 44 interaction group-parameters of 9 sub - groups was fitted for complementing the parameters of UNIFAC & r ∞ .

此外，利用基团贡献法分析了HFC类阻燃剂对火焰传播的抑制效率，提出了一个基于火焰传播速度的最小惰化浓度估算公式。

In addition , based on the group contribution method theory , the inhibition efficiency on flame propagation speed and the estimated formula of the minimum inerting concentration of HFC flame retardant were established .

用GC-K1基团贡献法估算烃类物质的正辛醇-水分配系数

Estimation of Octanol-Water Partition Coefficient of Hydrocarbon by GC-K1 Group Contribution

以基团贡献法为桥梁，总结定量结构性能关系，从NMR结构信息预测了燃料的蒸发焓和燃烧焓，与热力学实验结果吻合良好。

Quantitative structure-property relations ( QSPR ) between NMR information and vaporization enthalpy or entropy on the basis of group contribution method were used to predict these thermodynamic properties of endothermic hydrocarbon fuels , which were in good agreement with the experimental data .

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 ) .

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 .

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 .

用三水平基团贡献法、AFC碎片常数法和分子连接性指数法分别预测烃类化合物的正辛醇水分配系数，结果表明，新模型的平均相对偏差为555%，均优于其它3种方法。

Compared with previous three-level group-contribution approach , atom / fragment contribution method ( AFC ) and molecular connectivity method , the average relative error of the new method was 5.55 % and was obviously superior to other three methods .

据此，利用它们的内压和摩尔体积的实验值建立了一个lVm的基团贡献法，它能用来预测各种液态有机物，包括聚合物在298.15K时的内压值。

Therefore , using their experimental values of internal pressure and molar volume , a group contribution method of lVm , which can be used to predict the internal pressure of various organic liquids contained polymeric liquids at 298.15K is established .

用基团贡献法计算222种有机溶质298.15K在水中无限稀偏摩尔体积，平均误差为1.18cm~3/mol，平均百分误差为1.25%。

By using this method , 298.15K dilute partial molar volumes of 222 organic solutes in water were calculated . The average error is 1.18 cm ~ 3 / mol and the average percentage error is 1.25 % .

结果表明，闪点预测值与实验值符合良好，绝对平均绝对误差6.0K，绝对平均相对误差2.15%，优于传统基团贡献法所得结果。

The results show that the predicted flash points are in good agreement with the experimental data , with the absolute mean absolute error being 6.0 K , and the absolute mean relative error being 2.15 % , which are superior to those of traditional group contribution methods .

结合图论和基团贡献法进行分子设计

A Novel Molecular Design Strategy Combining Group Contribution Methods with Graphics

基团贡献法预测胜利原油350℃常压重油气液平衡

/ prediction of vapor liquid equilibrium by using group contribution method

微机模拟基团贡献法估算物性

Microcomputer Simulation of Group Contribution Methods in Estimation of Physical Properties

用ndM-GP模型和基团贡献法预测石油馏分临界性质的探索

Predicting critical properties of petroleum fractions with group contribution method