Prediction of polymer-solvent miscibility properties using the force field based quasi-chemical method PAC-MAC
| Autor: | Johannes G. E. M. Fraaije, Augustinus J. M. Sweere |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
chemistry.chemical_classification
Activity coefficient Polymers and Plastics Correlation coefficient Mean squared error Chemistry Organic Chemistry Charge density Thermodynamics 02 engineering and technology Polymer Flory–Huggins solution theory 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Miscibility Force field (chemistry) 0104 chemical sciences Computational chemistry Materials Chemistry 0210 nano-technology |
| Zdroj: | Polymer. 107:147-153 |
| ISSN: | 0032-3861 |
| DOI: | 10.1016/j.polymer.2016.11.024 |
| Popis: | We present a modification to the recently developed Pair Configuration to Molecular Activity Coefficient (PAC-MAC) method in order to obtain miscibility properties of multicomponent mixtures containing polymers. PAC-MAC is a force field based quasi-chemical method originally used for rapid calculation of binary phase diagrams of small molecules. A comparison with an experimental database, containing 779 Flory Huggins χ-interaction parameters of polymer solutions, results in a correlation coefficient of 0.837 and a total root mean squared error (RMSE) of 0.593. The highest accuracy is obtained for solutions containing polystyrenes (RMSE = 0.212) or polyacrylates (RMSE = 0.308). PAC-MAC and the competitive COSMO-RS model show comparable accuracy in the prediction of solvent activities, even though PAC-MAC only uses atomic point charges instead of a quantum mechanically calculated charge distribution. PAC-MAC is a quick method for obtaining a rough indication of the mixing free energy. |
| Databáze: | OpenAIRE |
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