| 초록 |
When designing the new chemical process, it is vital to assess the risk of reactions in the chemical industries. It is useful to evaluate the heat release of the reactions as the preliminary screening procedures for reactive chemical hazard evaluation. The potential heat energy can be calculated by the physical properties of the materials included in the reactions. But it is not easy to get those data, especially for the new materials or the high molecular substances. Considerable researches have been studied about determining physical property values from a compound’s molecular structures. In order to improve the prediction of the physical properties in accuracy and applicability, we extended the database in large numbers, modified the existing group contribution methods and then established new method for predicting the physical properties using neural networks. The results from the new estimation method are found to be more reliable and applicable. It can play an important part in the thermal hazard assessment in terms of the expenses and times. |
