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Molecular Simulations

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Molecular simulations are computational techniques used to model and analyze the behavior of molecular systems at the atomic or molecular level. These simulations employ physical principles and algorithms to predict properties, interactions, and dynamics of molecules, facilitating insights into chemical processes, material properties, and biological functions.
This introductory chapter traces the development of the molecular theory of fluids as it has evolved over roughly the last 200 years. Many of the modern variations of molecular theory applied to fluids originated in the last quarter of... more