Molecular Simulation Studies on Thermophysical Properties

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Focusing on molecular simulation fundamentals, the book covers statistical mechanics, Monte Carlo, and molecular dynamics techniques. It delves into force-field models and their parameterization, alongside methods for analyzing simulation outputs to extract thermophysical and structural properties. Specific examples, including studies on HFO compounds as working fluids, highlight the practical applications of molecular simulations in understanding complex materials. This resource is designed for both researchers and students seeking a deeper insight into molecular simulation methodologies.