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A Study Of The Thermodynamics Of Small Systems And Phase Transition In Bulk Square Well-Hard Disk Binary Mixture, Gulce Kalyoncu

Graduate Theses and Dissertations

Under the umbrella of statistical mechanics and particle-based simulations, two distinct problems have been discussed in this study. The first part included systems of finite clusters of three and 13 particles, where the particles are interacting via Lennard Jones potential. A machine learning technique, Diffusion Maps (DMap), has been employed to the large datasets of thermodynamically small systems from Monte Carlo simulations in order to identify the structural and energetic changes in these systems. DMap suggests at most three dimensions are required to describe and identify the systems with 9 (N = 3) and 39 (N = 13) dimensions. At …