Simulating the Physics of Oleogels: Mathematical Models and Monte Carlo Computer Simulation

This chapter is divided into four parts: (1) General considerations of statistical mechanics and thermodynamics; (2) Introductory electrostatics; (3) Metropolis Monte Carlo (MMC) method; and (4) Examples of application. Part 1 focuses on fundamental concepts with emphasis on the Potential of Mean Force (PMF) and the radial correlation function g(r). Part 2 covers elementary electrostatics, which is important for understanding molecular interactions such as those of triacylglycerols via their partial charges. Part 3 describes the MMC method and addresses the question of whether the sequence of MMC steps is equivalent to the time-development of the system. Finally, Part 4 presents four examples of systems related to oleogels, utilizing computer simulation and experimental techniques, with a detailed example of using the PMF technique. This chapter is essential for those seeking to deepen their understanding of molecular interactions and MMC computer simulation methods with potential applications in the fields of oleogels.