| Autor: |
Baati, Nadia, Nanchen, Annik, Stoessel, Francis, Meyer, Thierry |
| Jazyk: |
angličtina |
| Rok vydání: |
2016 |
| Předmět: |
|
| Zdroj: |
Chemical Engineering Transactions, Vol 48 (2016) |
| ISSN: |
2283-9216 |
| Popis: |
For efficient inherently safe design, awareness of all available options at the appropriate decision-making moment is key. Simulations offer both timely availability and large screening possibilities. Therefore computer- aided product design gained in popularity during the recent years and models of various physico-chemical properties were developed. Yet, predictions of safety related data are still limited. Hence, thermal stability derived from Differential Scanning Calorimetry (DSC) is analysed and simulated with two molecular-based modelling approaches: Group Contribution Method (GCM) and Quantitative Structure-Property Relationships (QSPR). Predictive models are developed and evaluated over fitting and predictive abilities for five properties extracted from the DSC curves. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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