Molecular modelling: from principle to application in materials science (4992) |
| Language of instruction : English |
| Credits: 3,0 | | | | | Period: semester 1 (3sp) | | | | | 2nd Chance Exam1: Yes | | | | | Final grade2: Numerical |
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Sequentiality
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Mandatory sequentiality bound on the level of programme components
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The student should have prior knowledge of the following general topics in physics/chemistry: - basic concepts from quantum mechanics/chemistry
- basic concepts from Newtonian mechanics
- the concepts of chemical bonding and crystal structure
- basic knowledge of the electronic structure of molecules and solids
- basic concepts from computational modelling
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In this course, the student studies the fundamentals of molecular modelling. The focus is on the use of force field models and the dynamics of systems at atomic and molecular scales. The student delves into the underlying theoretical and computational concepts, and gains practical experience in using these methods for real-life applications. The various concepts are covered in four topics.
Topics: - Statistical Methods
- Types of Ensembles and their scope
- (Metropolis) Monte Carlo
- The role of a random-number generator
- Deeper discussion of force fields
- The construction of a force field
- Different existing force fields: which is the best one?
- Dynamics, mechanics, and kinematics of atomic systems (e.g., conformal analysis of molecules, mechanics in solids, vibrational spectra)
- Thermodynamic properties
- Time-dependent properties
- Complex systems
- modelling of proteins
- modelling of multi-atom defects in solids
- modelling of solutions
- Cheminformatics as a stepping stone to Big Data
- Molecular descriptors
- Drug-discovery
- Database research
- De novo design
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Lecture ✔
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Practical ✔
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Response lecture ✔
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Case study ✔
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Seminar ✔
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Workshop ✔
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Semester 1 (3,00sp)
| Evaluation method | |
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| Oral evaluation during teaching period | 30 % |
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| Transfer of partial marks within the academic year | ✔ |
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| Conditions transfer of partial marks within the academic year | The student achieves a minimum of 10/20. |
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| Oral exam | 70 % |
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| Transfer of partial marks within the academic year | ✔ |
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| Conditions transfer of partial marks within the academic year | The student achieves a minimum of 10/20. |
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| Additional information | For students with an exam contract the scheduled presentation during the teaching period is replaced with an alternative, individual assignment during the exam period. |
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Second examination period
| Evaluation second examination opportunity different from first examination opprt | |
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| Compulsory textbooks (bookshop) |
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Textbook 1:
Essentials of Computational Chemistry: Theory and Models, C. Cramer
ISBN: 9780470091821 |
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| Compulsory course material |
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Course notes, powerpoint slides, selected (review) articles: Blackboard Obligatory software on personal hardware (laptop): Python and KNIME (free to install) |
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| Remarks |
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The textbook is also used in '4995 Computational modelling in health and medicine'. |
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Learning outcomes Master of Materiomics
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- EC
| EC 3. The graduate of the Master of Materiomics programme has insight in how modelling or synthesis methods predict and affect functional properties and is able to design sustainable materials based on in-operando functionality making optimal use of the synergy between computational and experimental methods. | | | - DC
| DC3.8 The student has knowledge of computational concepts and methods. [learning pathway interdisciplinarity - identification: the student knows which phenomena are studied in the various disciplines and which methods and theories are used] | | | | - BC
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| DC3.9 The student is able to relate experimental and computational concepts and methods and combine both to enhance his/her understanding of material behavior and to predict it with a view to functionality. [learning pathway interdisciplinarity - coordination: the student is able to make connections between different perspectives] | | | | - BC
| | - EC
| EC 2. The graduate of the Master of Materiomics programme can combine chemical and physical principles enabling the discovery of new material concepts based on an interdisciplinary approach. | | | - DC
| DC2.9 The student is able to assess which concepts, models and methods from different perspectives are most useful in a specific context. The student uses this assessment in selecting the best perspectives. [learning pathway interdisciplinarity - reflection: the student considers different perspectives and is able to reflect critically on them] | | | | - BC
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| EC 6. The graduate of the Master of Materiomics programme is able to communicate in both written and spoken form and to take a well-argued position in a scientific discussion, going from a general to a specialist level, adapted to the target audience. | | | - DC
| DC6.3 The student is able to take and defend a logically constructed position, based on relevant and scientifically supported arguments. | | | | - BC
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| EC 4. The graduate of the Master of Materiomics programme is able to autonomously consult, summarise and critically interpret international scientific literature, reference it correctly and use it to explore and identify new domains relevant to the field. | | | - DC
| DC4.4 The student is able to use relevant scientific literature to solve materials-related problems and/or to identify and explore new areas relevant to the field. | | | | - BC
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| EC 10. The graduate of the Master of Materiomics programme is able to autonomously acquire new knowledge and monitor, evaluate and adjust one’s learning process. | | | - DC
| DC10.3 The student is able to autonomously acquire, process, and critically interpret new information. | | | | - BC
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| | EC = learning outcomes DC = partial outcomes BC = evaluation criteria |
| Offered in | Tolerance3 |
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2nd year Master of Materiomics traject opleidingsonderdelen
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exchange materiomics keuze
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Exchange Programme materiomics
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1 Education, Examination and Legal Position Regulations art.12.2, section 2. |
| 2 Education, Examination and Legal Position Regulations art.15.1, section 3. |
3 Education, Examination and Legal Position Regulations art.16.9, section 2.
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