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On the Estimation of Hazard Potential for Chemical Substances

There is considerable interest in means for predicting reactivity hazard potential from chemical structure. Such means are intended to provide measures of the likelihood that a given chemical composition can undergo rapid self-reaction, i.e., that it can detonate or deflagrate. The means to be discussed are most useful in predicting behavior under unconfined conditions. As they are computational in nature, they can be deployed quickly and easily to wide ranges of compositions, whether or not these have ever been made. Comparison with better-known compositions is facilitated and can provide additional guidance. In this paper we provide critical reviews of some commonly used hazard evaluation systems, including the oxygen balance system, and ASTM CHETAH. We also provide a review of our recent studies aimed at the development of more powerful screening systems. Read more

Polymerization Modeling for Relief Systems Design

This 1,3-Buatadiene Polymerization Case Study was presented to the DIERS User Group on April 28-30, 2003 in Philadelphia, PA. Some conclusions that can be drawn from this presentation include: Free radical polymerization models should be run in parallel with thermally initiated polymerization models, It is possible for a free radical/anion initiated polymerization to “jump-start” thermally initiated polymerizations if sufficient initiator is present, and polymerization models are simple and can easily be applied in SuperChems™ for DIERS or other simulation computer codes for performing relief design for reactive systems and process optimization as well. Read more

Reactive Storage Vessels Presentation

How to Determine if your Insulation is Going to Work Read more

Reactivity Expert Demonstration

A web-based framework for managing chemical reactivity hazards. Read more

Reactivity Expert Presentation

A web-based framework for managing chemical reactivity hazards. Read more

Reactivity Expert System for Recognizing Reactivity Hazards

Recognizing reactivity hazards of pure chemicals and mixtures is critical for managing risks in processing industries, emergency response activities, and waste treatment facilities. A binary interaction matrix is a simple tool for summarizing reactivity information and it is always a good practice to generate compatibility matrix for the system of interest. The generation of such matrix is a complex task and may involve several man-hours. This paper discusses reactivity expert system, a computerized algorithm that has several databases of interactions and generates compatibility matrix between chemicals. The reactivity expert system also displays available regulatory and toxicity information for a chemical, if available. We applied the reactivity expert system as a screening tool for 167 CSB incidents and it successfully screened 126 of 127 incidents where chemicals involved were specified. Read more