Particle-based simulations

URL study guide

Omschrijving

Contents of the course:

Being able to predict the flow, mixing, segregation and diffusion of particles, and the formation of large-scale patterns, is important in the design and optimization of transport, separation and mixing systems, as well as reactors and micro-reactors. An recurring problem is that, besides the geometry of the system, the details of the interactions between the particles determine the patterns that emerge on larger scales. Modern simulation techniques allow us to investigate this link between particle interactions and large scale phenomena, to understand them better, and to make accurate predictions. In the course Particle-based simulations, the student gets to know and understand the most commonly used simulation techniques, and will apply them to simple problems.

This course is recommended to any student who wishes to deepen his/her knowledge and understanding of physical transport phenomena and material properties of complex fluids and granular materials.

Below a list of topics per meeting.

1. Goals of particulate modeling and simulation
2. General principles of particle-based simulations
3. Dimensionless numbers and scales
4. The microscopic world (molecular dynamics)
5. The mesoscopic world (colloidal systems, Brownian dynamics, hydrodynamics)
6. The macroscopic world (granular systems, inhomogeneities, dissipation)

Doelstellingen

a) Aim of the course and acquired skills:

Knowledge component : students will obtain knowledge about

- goals of particle-based simulations;
- generic structure of particle-based simulation programs;
- distinction between different levels of problems (micro, meso and macro);
- different classes of particle-based simulation methods applied in chemical and physical engineering practice;
- the possibilities and limitations of each of the above methods (what are the basic assumptions? what can be done in a reasonable amount of time?)
- theoretical background and practical implementation of different aspects such as forces, neighbourlists and Brownian motion (diffusion);
- theoretical background of hydrodynamics and possibilities to include these in simulations.

Skills component : students will acquire skills in

- giving arguments for the most suitable simulation method for a given problem;
- executing an existing simulation program (preparing input files and running);
- translating a desired measurement (for example a self-diffusion coefficient) to a relevant measurement in a simulation program (for example a mean-square displacement);
- programming such a relevant measurement in an existing simulation code;
- analysing the results of the above measurement.

Attitude component : students will acquire an attitude of

- accuracy: the computer is merciless; if you make a programming error, or an error in the input file, the program will crash or the output will be senseless;
- caution: the results of a model are as good as the appropriateness of its assumptions and the accuracy of the parameters that are used;
- attentiveness: always check if the output is reasonable; if the order of magnitude of the results is unexpected, recheck your code and input.

b) Other acquired skills

Programming and report writing

Beoordelingsmethode