Code: | Q3023 | Acronym: | Q3023 | Level: | 300 |
Keywords | |
---|---|
Classification | Keyword |
OFICIAL | Chemistry |
Active? | No |
Responsible unit: | Department of Chemistry and Biochemistry |
Course/CS Responsible: | Bachelor in Chemistry |
Acronym | No. of Students | Study Plan | Curricular Years | Credits UCN | Credits ECTS | Contact hours | Total Time |
---|---|---|---|---|---|---|---|
L:Q | 0 | study plan from 2016/17 | 3 | - | 6 | 56 | 162 |
At the end of this course the student should be able to:
1- Relate macroscopic thermodynamic properties of liquids and gases to their atomistic behavior.
2- Discuss and distinguish the different limitations of applicability of Molecular Dynamics and Monte Carlo simulations.
3-Know how to launch computations based on these two methods and to interpret the results.Theoretical topics:
Practical applications:
1. Using GROMACS simulation program.
2. Using visualization programs / handling of MD results (VMD and Xmgrace).
3. Running simple simulations of gases and liquids; solvated ions in water and other solvents.
4. Molecular simulation for the direct study of phase equilibrium.
5. Simulations of isotherms of adsorption of gases in solid surfaces.
Classes take place in a room equipped with video projector and computers/terminals (one per student).
Synchronization between presentation of theoretical topics and direct application on the computer by the students.
Individual practical works (computer simulations) which promote students' autonomy and discussion with colleagues and teacher, having as motivation the need to solve the problem in question.
designation | Weight (%) |
---|---|
Trabalho prático ou de projeto | 50,00 |
Apresentação/discussão de um trabalho científico | 20,00 |
Teste | 30,00 |
Total: | 100,00 |
designation | Time (hours) |
---|---|
Estudo autónomo | 56,00 |
Frequência das aulas | 56,00 |
Trabalho laboratorial | 50,00 |
Total: | 162,00 |