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Computational Material Science and Process Simulation 1 (CMPS1)6 ECTS (englische Bezeichnung: Computational Material Science and Process Simulation 1)
Modulverantwortliche/r: Michael Engel Lehrende:
Erik Bitzek, Wolfgang Peukert
Start semester: |
SS 2017 | Duration: |
1 semester | Cycle: |
jährlich (SS) |
Präsenzzeit: |
60 Std. | Eigenstudium: |
120 Std. | Language: |
Englisch |
Lectures:
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Numerische Methoden in den Werkstoffwissenschaften - Atomistische Methoden
(Vorlesung mit Übung, 2 SWS, Erik Bitzek, block seminar 26.4.2017-21.6.2017 Wed, 10:15 - 11:45, 0.157-115; block seminar 28.6.2017-26.7.2017 Wed, 8:30 - 10:00, 0.157-115; Start: 03.05.2017)
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Modellbildung in der Partikeltechnik / Numerical Methods in Particle Technology
(Vorlesung, 2 SWS, Wolfgang Peukert, Tue, 08:15 - 09:45, 0.154-115)
Inhalt:
Atomistic modeling:
Introduction to atomistic simulation methods in the context of multiscale modeling and to general concepts behind modeling and simulation
Introduction to the working environment for scientific computing (revision)
Revision of the basics of solid state physics, statistical physics and quantum mechanics
General theory of atomistic simulations
Advanced methods for the generation of atomistic samples
Molecular dynamic integration algorithms for different
thermodynamic ensembles (NVE,NVT,NPT)
Energy minimization algorithms and structure optimization
Introduction to Density Functional Theory
Determination of defect properties
Atomic interaction potentials, including EAM, BOP and Tight-Binding Methods
Advanced analysis and visualization methods for atomistic samples
Monte Carlo and kinetic Monte Carlo methods
Modeling thermally activated events: transition state theory, nudged elastic band calculations, hyperdynamics
Numerical methods:
Application of modern numerical simulation methods in the field of particle technology
Insight to the fields of application of numerical methods for problems regarding particle technology
Overview of the following methods and topics: single particles in fluids, hybrid models for adhesion and sintering, Stokesian and Brownian dynamics, populations balance models including computational fluid dynamics, flow sheet simulation
Repetition of principle basics of particle technology
Lernziele und Kompetenzen:
Atomistic modeling:
The aim of the course is to build the theoretical basis required to perform and analyze cutting-edge atomistic simulations in materials science, and to provide the students with a “computational toolbox” for the most common tasks in atomistic modeling. The focus of this course lies on direct hands-on teaching. The students will work on multiple little projects related to current research topics. This will enable the students to independently perform simulations using classical MD codes like IMD and QuantumEspresso for DFT calculations.
Numerical methods:
The lecture enables the students from disciplines other than Chemical and Bioengineering to develop an understanding of relevant problems in the field of particle technology.
Literatur:
Studien-/Prüfungsleistungen:
Numerical Methods in Materials Science - Atomistic Modelling (Prüfungsnummer: 1911)
- Untertitel: Review
- Prüfungsleistung, Hausarbeit, benotet, 3 ECTS
- Anteil an der Berechnung der Modulnote: 50.0 %
- Erstablegung: SS 2017, 1. Wdh.: WS 2017/2018
Numerical Methods in Particle Technology (Prüfungsnummer: 1912)
- Untertitel: Oral exam
- Prüfungsleistung, mündliche Prüfung, Dauer (in Minuten): 30, benotet, 3 ECTS
- Anteil an der Berechnung der Modulnote: 50.0 %
- Prüfungssprache: Englisch
- Erstablegung: SS 2017, 1. Wdh.: WS 2017/2018
1. Prüfer: | Wolfgang Peukert |
Numerical Methods in Materials Science - Atomistic Modelling (Prüfungsnummer: 1911)
- Untertitel: Oral exam
- Prüfungsleistung, mündliche Prüfung, Dauer (in Minuten): 30, benotet, 3 ECTS
- Anteil an der Berechnung der Modulnote: 50.0 %
- Prüfungssprache: Englisch
- Erstablegung: SS 2017, 1. Wdh.: WS 2017/2018
Numerical Methods in Particle Technology (Prüfungsnummer: 1912)
- Untertitel: Review
- Prüfungsleistung, Hausarbeit, benotet, 3 ECTS
- Anteil an der Berechnung der Modulnote: 50.0 %
- Erstablegung: SS 2017, 1. Wdh.: WS 2017/2018
1. Prüfer: | Wolfgang Peukert |
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