Chemistry: Statistical Thermodynamics and Molecular Simulation

<p>Dive into the world of statistical thermodynamics and molecular simulation. Learn more about the concepts of entropy, free energy and temperature. Acquire specialized understanding of molecular dynamics and Monte Carlos simulation and how they are used in modern chemistry research.</p><p>KEMM48. The objective of the course is to enable students to acquire basic knowledge of statistical mechanics. An important objective is to enable students to acquire specialised understanding of the concept of entropy and thereby bridge the opposition between a microscopic approach (statistical mechanics) and a macroscopic one (thermodynamics). </p> <p>The course is about understanding and deriving macroscopic (thermodynamic) properties, such as pressure and phase behaviour, based on the atomic/microscopic properties of a large number of molecules, using statistical mechanics or statistical thermodynamics.</p> <p>Students also acquire a basic and rigorous understanding of entropy, free energy and temperature. In the course you learn more about the principles of both molecular dynamics (MD) and Monte Carlo (MC) simulations and how they are used in modern chemistry research. </p> <h3><strong>Course content</strong></h3> <p><em>Lectures and calculation exercises</em>: The course starts with an introduction of basic concepts of statistical mechanics. Thermodynamic transformations are compared with equivalent ensembles within statistical mechanics. Approximate theories of liquids and solutions. Simulation methods. Calculation exercises are used to practise the different tools and arguments of statistical mechanics.</p> <p><em>Laboratory sessions and written assignments.</em></p>