Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next

Chemical kinetic modeling plays a foundational role in fields ranging from energy to environmental science, pharmaceuticals, and advanced materials. The past two decades have seen remarkable progress, particularly in modeling gas-phase reactions for thermochemical processes, leading to impactful industrial applications such as steam cracking and air quality management. However, new challenges are emerging. The successful development of systematic methodologies for the description of gas-phase kinetics opens the possibility to apply the same approach to the study of more challenging systems. Here, we review recent advances, including ab initio transition state theory-based master equation estimation of…

• NA
  Nancy and Stephen Grand Technion Energy Program
• MD
  Ministero dell'Università e della Ricerca

  Awards: 20225228K5, P2022ZFNBL
• BE
  Basic Energy Sciences

  Award: DE-SC0014901
• HE
  H2020 European Research Council

  Award: 101142065