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Machine learning-based atom contribution method for the prediction of surface charge density profiles and solvent design
atom contribution computer-aided molecular design decomposition-based algorithm machine learning
2023/6/19
Solvents are widely used in chemical processes. The use of efficient model-based solvent selection techniques is an option worth considering for rapid identification of candidates with better economic...
A New Group-Contribution Method for Critical Properties
group-contribution method critical property purecompoundminipage
2009/4/28
In the paper, an estimating method for critical properties in group-contributionmethod is presented. For eliminating the influence of adjacent group anddistinguishing isomers, the new method includi...
A group contribution method for estimating the vapour pressures of α-pinene oxidation products
contribution method vapour pressures α-pinene oxidation products
2009/1/7
A prediction method based on group contribution principles is proposed for estimating the vapour pressure of α-pinene oxidation products. Temperature dependent contributions are provided for the foll...
SIMPOL.1: a simple group contribution method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds
vapor pressures enthalpies vaporization multifunctional organic compounds
2008/11/7
The SIMPOL.1 group contribution method is developed for predicting the liquid vapor pressure poL (atm) and enthalpy of vaporization Δ Hvap (kJ mol-1) of organic compounds as functions of temperature (...