Learning Outcomes
The course
• Provides specialized background in the field of molecular and process modeling, which enhances the capability for comprehension and successful application of existing technological know-how and development of novel methods in the field
• The students become capable of the utilization of the obtained knowledge for the solution of interdisciplinary problems which relate to chemical engineering of synthetic, natural and biological systems, while taking into consideration environmental, energy-related issues and ethical issues that may emerge.
• Enhances their ability to write technical essays after validation of experimental and/or theoretical data related to the study area of the course
Course Content (Syllabus)
Introduction to Computer Simulations: From molecular level to process simulation
Molecular simulations
- Introduction to Monte Carlo and molecular dynamics
- Computational techniques for determination of structure and physicochemical properties of materials
Prediction of thermodynamic properties of pure fluids and mixtures – Mean field theories
-Cubic equations of state,
-Activity coefficient models,
-EoS GE models,
- Association theories and models,
-The Statistical Associating Fluid Theory (SAFT),
The Cubic-Plus-Association equation of state,
The lattice fluid hydrogen Bonding EoS,
- Models for electrolyte solutions
- Applications to systems with Pharmaceuticals, amino acids and polypeptides, Partition coefficients of chemicals in environmental ecosystems.
- Thermodynamic models in Process Simulators (ASPEN Hysys etc)
Mesoscopic Modeling and simulation of equilibrium and transport processes
The Lattice Fluid as a model fluid and its connection to the Ising Model
Thermodynamics of the lattice fluid: Density Functional Theory (DFT) using:
‒ Monte Carlo Methods
‒ Mean Field Theory (MFT)
‒ Equilibrium inside a nanostructure: Wetting and non-wetting fluids
‒ Comparison with Monte Carlo methods using Lenard Jones fluids
Transport Processes using Lattice Fluids
‒ Dynamic Density Functional Theory (DDFT)
‒ DDFT with hydrodynamic interactions
‒ Connection with other transport theories
‒ Transport processes in nanostructures under complete and partial wetting
‒ Comparison with Molecular Dynamics using Lenard Jones fluids
Keywords
Molecular dynamics, Monte Carlo, Density Functional Theory, Equation of State Theories