Computational Strategies for Entropy Modeling in Chemical Processes

Computational simulations of entropy are important in understanding the thermodynamic forces that drive chemical reactions on a molecular scale. In recent years, various algorithms have been developed and applied in conjunction with molecular modeling techniques to evaluate the change of entropy in solvation, hydrophobic interactions, and chemical reactions. The aim of this review is to highlight four specific computational entropy calculation methods: normal mode analysis, free volume theory, two-phase thermodynamics, and configurational entropy modeling. The technical aspects, applications, and limitations of each method will be discussed in detail.

Automated summary

Computational simulations of entropy play a crucial role in understanding the thermodynamics of chemical reactions at the molecular scale. This review highlights four specific methods used for calculating entropy: normal mode analysis, free volume theory, two-phase thermodynamics, and configurational entropy modeling. The technical aspects, applications, and limitations of each method are discussed in detail.