Systematic Methodologies for Chemical Reaction Analysis

摘要

Efforts in new process development are often centered on the chemical reaction system. The development of an efficient experimental plan and an optimum condition recipe is the goal. In order to facilitate this, we have developed a systematic framework for reasoning and analyzing reaction systems and the available experimental data. This has increased R&D productivity by better targeting the research, through concurrent modeling and experimentation. Following the experimentation and development of an adequate reaction model, the system also provides tools for simulation and reactor optimization. The framework contains two components, the Knowledge Asset or the Reaction Database, and the Analysis Toolkit, which facilitates analysis of the reaction system. The Reaction Database includes a rich representation of reaction chemistry and kinetics in a relational database. The Analysis toolkit contains four modules. They include the Reaction Browser, Kinetic Estimator, Virtual experimenter, and Reactor Optimizer. The design of the software closely mimics the R&D workflow, therefore this tool has become part of the research lab infrastructure and has resulted in productivity gains in the experimentation. Furthermore, reactor optimization has led to improvements in the maximum yields for several processes.