Predicting Octanol/Water Partition Coefficients of Alcohol Ethoxylate Surfactants Using a Combination of Molecular Dynamics and the Conductor-like Screening Model for Realistic Solvents
| العنوان: | Predicting Octanol/Water Partition Coefficients of Alcohol Ethoxylate Surfactants Using a Combination of Molecular Dynamics and the Conductor-like Screening Model for Realistic Solvents |
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| المؤلفون: | Rolf E. Isele-Holder, Kai Leonhard, Peyman Yamin |
| المصدر: | Industrial & Engineering Chemistry Research. 55:4782-4789 |
| بيانات النشر: | American Chemical Society (ACS), 2016. |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | Octanol, Quantitative Biology::Biomolecules, 010304 chemical physics, Chemistry, General Chemical Engineering, Solvation, Thermodynamics, General Chemistry, Dihedral angle, 010402 general chemistry, 01 natural sciences, Industrial and Manufacturing Engineering, 0104 chemical sciences, Solvent, Partition coefficient, Molecular dynamics, chemistry.chemical_compound, Chain (algebraic topology), 0103 physical sciences, Principal component analysis, Organic chemistry, Physics::Chemical Physics |
| الوصف: | We present a hybrid modeling strategy for the prediction of octanol/water partition coefficients for alcohol ethoxylate surfactants of varying chain lengths. The strategy makes use of molecular dynamics (MD) simulations for the generation of molecular conformations in the presence of a solvent. A clustering of the conformations from the MD trajectories was carried out based on principal component analysis of their dihedral angles. Representative conformations thus selected were then used in the conductor-like screening model for realistic solvents (COSMO-RS). Each conformation has been assigned a weight using an equation derived on the basis of its probability of occurrence in the MD trajectory. Experimental partition coefficients were reproduced within conformation-independent accuracy of COSMO-RS despite the size and flexibility of the ethoxy chain otherwise posing a challenge on their solvation modeling. |
| تدمد: | 1520-5045 0888-5885 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::31d3c54c343e2c53fe439936ef11dc41 https://doi.org/10.1021/acs.iecr.5b04955 |
| رقم الأكسشن: | edsair.doi...........31d3c54c343e2c53fe439936ef11dc41 |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 15205045 08885885 |
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