Molecular Modelling of Fluids - CENG97037
The goal of this course is to provide students with the background and skills needed to appreciate and understand the application of molecular theory and simulation in modelling fluids and fluid mixtures. Some of the theoretical fundamentals (statistical thermodynamics, distribution functions, perturbation theories) and modern computational methods (Monte Carlo and molecular dynamics) will be developed in lectures and applied in a number of case studies to be carried out during the timetabled sessions.
The specific objectives of the course include:
• An understanding of the basis of statistical thermodynamics as applied
to fluid systems.
• The development of the statistical associating fluid theory (SAFT) as an
advanced molecular-based equation of state for the thermodynamic properties of complex fluid mixtures.
• An understanding of the modelling of fluid phase equilibria of mixtures
with equations of state.
• An exploration of the role of modern molecular-simulation techniques in
modelling the thermodynamic, structural and dynamical properties of fluids
Thermodynamics 1 - CENG40005
The aim of thermodynamics is the study of the inter-conversion of heat, work, and other forms of energy. The first-year course provides an understanding of the description of one-component multi-phase systems covering both fundamental aspects of the subject and practical applications. Multi-component and chemically-reacting systems are treated in the second year-course.