Sentence examples for based on group contribution from inspiring English sources

For aqueous solutions of single organic compounds directly measurement-based activity models and models based on group contribution methods, like UNIFAC, are available.

The thermodynamic properties of ILs were evaluated using the correlations based on group contribution methods.

Present data were combined with those obtained previously for several cyclic ethers and predictions of standard molar volumes based on group contribution approach were tested and analysed.

Predictive methodologies based on group contribution methods, such as UNIFAC, play a very important role in the design, analysis and optimization of separation processes found in oils, fats and biodiesel industries.

Therefore, the developed algorithm has the ability to combine a variety of property models based on group contribution expressions and topological indices based QSAR/QSPR's to track different property targets in molecular design.

Both CAFD and CAMD methodologies are based on Group Contribution (GC) approaches and hence the evaluation of solution alternatives for each is straightforward given the models and the group contributions.

Octanol/water partition coefficients (log Kow) were calculated on line with molinspiration methodology based on group contributions.

Linear and nonlinear property-structure relationships based on group contributions and/or topological indices (TIs) have been utilized.

Logarithm values of octanol water partition coefficients (log Kow) of polyfluorinated dibenzofurans (PFDFs) were calculated based on group contributions, and their thermodynamic properties in the ideal gas state at 298.15 K and 1.013 × 105 Pa were calculated using a combination of quantum mechanical computations performed with the Gaussian 03 program at the B3LYP/6-311G* level.

We found that when using the PRC method, there is a good fit between the regression data and the observed data in NIST-TECR (RMSE of 2.4 kJ/mol) while the methods based on group contributions do not fit the NIST-TECR data as well (RMSE of 8.5 kJ/mol for the PGC method and 9.9 kJ/mol for Jankowski et al. (2008)).

A structural group contribution approach based on group additivity is proposed to interpret experimental observations on the effect of oxygen functional groups on the sooting tendency of fuels using the example of C-5 oxygenated fuels.