Prediction of the Glass Transition Temperature of Multicyclic and Bulky Substituted Acrylate and Methacrylate Polymers Using the Energy, Volume, Mass (EVM) QSPR Model
| Autor: | Bernard Waegell, Lon J. Mathias, Philippe Camelio, Veronique Lazzeri, Christopher C. Cypcar |
|---|---|
| Rok vydání: | 1996 |
| Předmět: |
chemistry.chemical_classification
Acrylate Polymers and Plastics Organic Chemistry Thermodynamics Polymer Molecular mechanics Force field (chemistry) Amorphous solid Condensed Matter::Soft Condensed Matter Inorganic Chemistry chemistry.chemical_compound chemistry Additive function Polymer chemistry Materials Chemistry Glass transition Repeat unit |
| Zdroj: | Macromolecules. 29:8954-8959 |
| ISSN: | 1520-5835 0024-9297 |
| DOI: | 10.1021/ma961170s |
| Popis: | Described here is a QSPR equation for calculating glass transition temperatures for acrylate and methacrylate polymers, especially those with bulky ester substituents. This approach is based on molecular mechanics calculations and exclusively involves a force field to describe a particular polymer system; i.e., no group additivity values are required. Results from two different force fields yielded similar results, indicating that this model is not dependent on a particular force field parameter set but rather on the atomic properties that the force field describes. The molecular mechanics calculation results (energy term), the repeat unit mass, and a measure of the volume surrounding the polymer segment (TSSV) were used to determine an energy density function that is related to experimental Tg values. This energy density function is important because it illustrates that the glass transition temperature of an amorphous polymer is related not only to the volume surrounding the polymer segment but also to i... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|