Computational Material Science and Process Simulation 1 (CMPS1)6 ECTS
(englische Bezeichnung: Computational Material Science and Process Simulation 1)
(Prüfungsordnungsmodul: Schwerpunktfach Computational Material Science and Process Simulation 1)

Lehrveranstaltungen:

• • Numerische Methoden in den Werkstoffwissenschaften - Atomistische Methoden
    (Vorlesung mit Übung, 2 SWS, Erik Bitzek, Do, 16:15 - 17:45, 0.157-115; Einzeltermine am 14.6.2018, 28.6.2018, 14:15 - 15:45, 0.157-115; Start: 19.04.2018)
  • Modellbildung in der Partikeltechnik / Numerical Methods in Particle Technology
    (Vorlesung, 2 SWS, Wolfgang Peukert, Do, 10:15 - 11:45, 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:

• Modeling Materials: Continuum, Atomistic and Multiscale Techniques by Ron Miller and Ellad Tadmor, Cambridge University Press (January 16, 2012)
  

• Lecture manuscript of Particle technology

• Relevant journal publications will be given as a handout in the lecture
  

Verwendbarkeit des Moduls / Einpassung in den Musterstudienplan:

1. Advanced Materials and Processes (Master of Science with Honours)
   (Po-Vers. 2014w | TechFak | Advanced Materials and Processes (Master of Science with Honours) | Masterprüfung | Schwerpunktfächer | Schwerpunktfach Computational Material Science and Process Simulation 1)

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 2018, 1. Wdh.: WS 2018/2019

1. Prüfer:

Erik Bitzek

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 2018, 1. Wdh.: WS 2018/2019

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 2018, 1. Wdh.: WS 2018/2019

1. Prüfer:

Erik Bitzek

Numerical Methods in Particle Technology (Prüfungsnummer: 1912)

Untertitel: Review

Prüfungsleistung, Hausarbeit, benotet, 3 ECTS

Anteil an der Berechnung der Modulnote: 50.0 %

Erstablegung: SS 2018, 1. Wdh.: WS 2018/2019

1. Prüfer:

Wolfgang Peukert