Modelling Molecular Self-Organisation

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Focusing on self-organizing chemical systems, this book integrates concepts from soft matter and complexity science, beginning with a review of nanotechnological applications and modeling challenges. It emphasizes Monte Carlo methods, demonstrating their effectiveness in reproducing experimental observations and predicting phase diagrams. The introduction of a new Agent Based algorithm enhances the study of molecular self-organization, leveraging artificial intelligence to achieve lower energy configurations and streamline phase diagram calculations for rigid organic molecules.