Syllabus ( CED 628 )
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Basic information
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| Course title: |
Computational Methods in Catalysis Research |
| Course code: |
CED 628 |
| Lecturer: |
Assoc. Prof. Dr. Murat Oluş ÖZBEK
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| ECTS credits: |
7.5 |
| GTU credits: |
3 (3+0+0) |
| Year, Semester: |
1/2, Fall and Spring |
| Level of course: |
Third Cycle (Doctoral) |
| Type of course: |
Area Elective
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| Language of instruction: |
English
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| Mode of delivery: |
Face to face , Group study
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| Pre- and co-requisites: |
None |
| Professional practice: |
No |
| Purpose of the course: |
This course aims to give information on the quantum chemical and computational techniques applied in the catalysis research and their application on the basic level. For this goal, the course aims to transfer the following: 1) theoretical information on the computational chemistry techniques, 2) theoretical information on the catalytic reactions, 3) the application of these information on the homogeneous non-catalytic reacions, and 4) heteregeneous catalytic reactions by using a proper software.
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Learning outcomes
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Upon successful completion of this course, students will be able to:
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Gaining information on quantum chemical methods
Contribution to Program Outcomes
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Define and manipulate advanced concepts of Chemical Engineering in a specialized way
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Develop an awareness of continuous learning in relation with modern technology
Method of assessment
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Written exam
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Homework assignment
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Seminar/presentation
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Term paper
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Model molecules and reactions using quantum chemical methods
Contribution to Program Outcomes
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Define and manipulate advanced concepts of Chemical Engineering in a specialized way
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Understand relevant research methodologies and techniques and their appropriate application within his/her research field
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COMPETENCIES
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Develop an awareness of continuous learning in relation with modern technology
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Find out new methods to improve his/her knowledge.
Method of assessment
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Written exam
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Homework assignment
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Seminar/presentation
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Term paper
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Investigate heterogeneous catalytic reactions using quantum chemical methods.
Contribution to Program Outcomes
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Define and manipulate advanced concepts of Chemical Engineering in a specialized way
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Understand relevant research methodologies and techniques and their appropriate application within his/her research field
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COMPETENCIES
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Understand relevant health and safety issues and demonstrate responsible working practices
Method of assessment
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Written exam
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Homework assignment
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Seminar/presentation
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Term paper
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Contents
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| Week 1: |
Introduction to quantum chemistry |
| Week 2: |
Theoretical basis of quantum chemistry
Information on the software to be used |
| Week 3: |
Modeling of the molecules using DFT |
| Week 4: |
Modeling the chemical reactions using DFT
Homework 1 |
| Week 5: |
Output analysis for the DFT models and reactions. |
| Week 6: |
Introduction to heterogeneous catalysis and catalytic reactions
Midterm Exam 1 |
| Week 7: |
Introduction to heterogeneous catalysis and catalytic reactions
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| Week 8: |
Types of heterogeneously catalyzed reactions |
| Week 9: |
Preparing catalyst surface models
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| Week 10: |
Modeling the basic adsorption systems
Assigning end of term projects |
| Week 11: |
Investigation of the catalytic surface reactions |
| Week 12: |
Computing activation barriers |
| Week 13: |
Output analysis of catalytic reaction models |
| Week 14: |
Project submission and presentations |
| Week 15*: |
-- |
| Week 16*: |
Final exam |
| Textbooks and materials: |
Lecture Notes
Theoretical Heterogeneous Catalysis (World Scientific Lecture and Course Notes in Chemistry), R.A. van Santen, orld Scientific Publishing Company (July 22, 1991) |
| Recommended readings: |
Molecular quantum mechanics Atkins, P. W., Oxford University Press, 2005.
Physical chemistry Atkins, P. W., de Paula J., Oxford University Press, 2006.
Quantum chemistry Levine, Ira N., 1937- Upper Saddle River, N.J. : Prentice Hall, c2000.
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* Between 15th and 16th weeks is there a free week for students to prepare for final exam.
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Assessment
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| Method of assessment |
Week number |
Weight (%) |
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| Mid-terms: |
6 |
20 |
| Other in-term studies: |
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0 |
| Project: |
10 |
30 |
| Homework: |
4 |
20 |
| Quiz: |
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0 |
| Final exam: |
16 |
30 |
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Total weight: |
(%) |
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Workload
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| Activity |
Duration (Hours per week) |
Total number of weeks |
Total hours in term |
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| Courses (Face-to-face teaching): |
3 |
14 |
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| Own studies outside class: |
3 |
14 |
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| Practice, Recitation: |
0 |
0 |
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| Homework: |
10 |
1 |
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| Term project: |
8 |
5 |
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| Term project presentation: |
1 |
1 |
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| Quiz: |
0 |
0 |
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| Own study for mid-term exam: |
0 |
0 |
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| Mid-term: |
10 |
2 |
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| Personal studies for final exam: |
15 |
2 |
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| Final exam: |
3 |
1 |
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Total workload: |
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Total ECTS credits: |
* |
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* ECTS credit is calculated by dividing total workload by 25.
(1 ECTS = 25 work hours)
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