# Computational Materials Science

 Title Υπολογιστική Επιστήμη Υλικών / Computational Materials Science Code KY039 Faculty Engineering School Chemical Engineering Cycle / Level 1st / Undergraduate Teaching Period Spring Common No Status Active Course ID 20001031

### Programme of Study: PPS Tmīmatos CΗīmikṓn Mīchanikṓn (2021-sīmera)

Registered students: 0
OrientationAttendance TypeSemesterYearECTS
KORMOSElective CoursesSpring-5

 Academic Year 2018 – 2019 Class Period Spring Faculty Instructors Konstantinos Karatasos 39hrs Weekly Hours 3 Class ID 600125592

### Class Schedule

 Building Πολυτεχνείο - πτέρυγα Γ (ΤΗΜΜΥ & Τοπογράφων Μηχ.) Floor - Hall Φοιτητικό Εργαστήριο Φυσικής (628) Calendar Παρασκευή 15:00 έως 18:00
Course Type 2016-2020
• Scientific Area
Course Type 2011-2015
Specific Foundation / Core
Mode of Delivery
• Face to face
Digital Course Content
Language of Instruction
• Greek (Instruction, Examination)
Prerequisites
General Prerequisites
For the smooth and constructive attendance of the course, it is useful that the students possess the basic mathematical, physical and computational background that has been provided in the first 3 years of their studies.
Learning Outcomes
After the attendance and the successful examination, the students will be able to: -understand basic principles of statistical thermodynamics and molecular simulations -understand the approaches included in the calculations -choose between different simulation techniques depending on the information that needs to be extracted -perform simple simulations of materials in the gaseous, the liquid and the solid state -calculate physical properties of materials -analyze and compare the results of simulations with relevant experimental data
General Competences
• Apply knowledge in practice
• Retrieve, analyse and synthesise data and information, with the use of necessary technologies
• Work autonomously
• Work in teams
• Work in an international context
• Generate new research ideas
• Advance free, creative and causative thinking
Course Content (Syllabus)
Elements of statistical thermodynamics: probabilities, partition function, from probability to thermodynamics. 2. Simulations and Statistical Thermodynamics: Monte Carlo, Molecular Dynamics, Brownian Dynamics. 3. Computation of structural and thermodynamic properties of materials: radial distribution function and static structure factor, dynamic structure factor, density and compressibility, diffusivity, phase diagrams. 4.Comparison with experimentally determined quantities: X-ray and neutron scattering, inelastic neutron scattering, NMR spectroscopy, dielectric spectroscopy
Keywords
Statistical Thermodynamics, Molecular Simulations, Materials Properties
Educational Material Types
• Notes
• Slide presentations
• Multimedia
• Book
Use of Information and Communication Technologies
Use of ICT
• Use of ICT in Course Teaching
• Use of ICT in Laboratory Teaching
• Use of ICT in Communication with Students
Description
aside the in-person contact with the students during the lectures, constant communication with the teaching personnel is provided via the electronic platform of Blackboard, through which announcements are issued and publicized while additional study material becomes available (bibliography, homework). Part of the course is presented via an electronic projector (utilization of audiovisual resources) while the practical exercises are performed with the aid of computers
Course Organization
Lectures39
Project95
Written assigments14
Exams2
Total150
Student Assessment
Description
Α) 100% from the final exam (or 90% from the final exam and 10% from homework/exercises) B) 50% from an assigned project + 50% from the final exam (10% bonus from homework/exercises) Information related to the evaluation process is available in the e-learning platform
Student Assessment methods
• Written Exam with Short Answer Questions (Formative)
• Written Exam with Extended Answer Questions (Formative)
• Written Assignment (Formative)
• Written Exam with Problem Solving (Formative)
• Τελική εξέταση βασιζόμενη στην κατανόηση της διδαχθείσας ύλης
Bibliography
Course Bibliography (Eudoxus)
1. ΣΤΑΤΙΣΤΙΚΗ ΦΥΣΙΚΗ ΚΑΙ ΘΕΡΜΟΔΥΝΑΜΙΚΗ Κωδικός Βιβλίου στον Εύδοξο: 263 Έκδοση: 2η/2002 Συγγραφείς: ΟΙΚΟΝΟΜΟΥ Ε.Ν. ISBN: 960-7309-76-6 Τύπος: Σύγγραμμα 2. ΣΤΑΤΙΣΤΙΚΗ ΘΕΡΜΟΔΥΝΑΜΙΚΗ Κωδικός Βιβλίου στον Εύδοξο: 2703005 Έκδοση: 003/1993 Συγγραφείς: Γ. ΠΑΠΑΝΑΣΤΑΣΙΟΥ-Π. ΝΙΚΗΤΑΣ ISBN: 960-317-003-8 Τύπος: Σύγγραμμα Διαθέτης (Εκδότης): Όλγα Σιμώνη