Chapter 3 - Molecular-Level Modeling and Simulation in Process Safety

Abstract

Molecular modeling is the science (or art) of representing molecular structures numerically and simulating their behavior with the equations of quantum and classical physics. Investigating chemical and material problems at an atomistic scale through capturing and understanding molecular interactions requires effective implementation of molecular modeling or computational chemistry techniques. Enabling ourselves to perform modeling at the molecular level empowers us with the ability to dig deeper into the characteristics of hazardous chemicals and processes, which are otherwise difficult and expensive to get through experimental observations. Application of molecular modeling has significantly increased in recent years and among others has been used in design and development of novel materials, drug discovery, protein engineering, microelectronics, and hydrogen storage. In here, we demonstrate how we can benefit from proven molecular modeling techniques for addressing process safety concerns.