Dinâmica Molecular
Descrição
Objectives
The aim of the course is to provide students the fundamentals of molecular simulation applied to the prediction of thermodynamic and thermophysical properties of fluids. The approach is essentially "hands-on". It is expected that at the end of the course, students are able to use one of the available simulation programs and obtain properties of a common fluid.
Syllabus
1. Historical perspective and aplications. 2. Models and potentials 3. Basic principles of simulation 3.1 Periodic boundary conditions 3.2 Cut-off 3.3 Thermodynamic averages and fluctuations 3.4 Structural quantities 3.5 Long range corrections. 4. Molecular dynamics 5. Monte Carlo 6. Simulation of Thermophysical properties 6.1 Equilibrium properties 6.2 Interfacial properties 6.3 Transport properties.
Cross Competence Component
Soft Skills will be developed with several presentation: Case studies and Simulation Project. Interpersonal skills will be particularly developed, namely Group Work and Leadership, as well as the Creativity component. Case- studies will be particularly useful not only for developing Critical and Innovative thinking but also for learners to gain greater contact with Information and Media Literacy from the user's perspective.
Programming And Computing Component
Computing and programming are intrinsic to the subject of this course.
Ethical Principles
All members of a group are responsible for the group´s work. In any assessment, every student shall honestly disclose any help received and sources used. In an oral assessment, every student shall be able to present and answer questions about the entire assignment and solution.