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Thermodynamics and Molecular Computations

"Processes as diverse as chemical production, bioreaction, creation of advanced materials, and environmental treatment are ruled by thermodynamics."

(Far left) Molecular-based understanding of crystallization and nucleation has the potential to improve the solvent selection and crystallization design processes, in turn streamlining pharmaceutical development. (Trout Group)

 

 

Thermodynamics governs processes as diverse as chemical production, bioreaction, creation of advanced materials, protein separation, and environmental treatment. Equilibrium, reversibility, energy, and entropy are basic to the analysis and design of these processes. The extension of classical thermodynamics to molecular scales by the use of statistical mechanics has made molecular simulation an increasingly valuable tool for the chemical engineer.