KEMS9613 CH4: Conductor-like Screening Model for Real Solvents (COSMO-RS) (JSS31) (2 cr)

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Study level:
Advanced studies
Grading scale:
Pass - fail
Language:
English
Responsible organisation:
Faculty of Mathematics and Science
Curriculum periods:
2022-2023, 2023-2024

Description

Conductor-like Screening Model for Real Solvents (COSMO-RS) combines quantum chemistry with statistical thermodynamics to calculate condensed-phase thermodynamic properties of organic (and inorganic) molecules. COSMO-RS can be used for example in liquid-liquid extraction calculations, to find activity coefficients of compounds in different mixtures or to calculate Henry’s law coefficients. The course includes an introduction to the COSMO-RS theory, but the focus is on learning to calculate the various properties starting from the quantum chemical calculations to create input files for the property calculations.

Learning outcomes

Students will learn basic principles of Conductor-like Screening Model for Real Solvents (COSMO-RS). After the course, students are able to calculate thermodynamic properties of organic molecules using COSMO-RS theory.

Description of prerequisites

Bachelor in a science field

Completion methods

Method 1

Description:
Mandatory class attendance and computer exercises.
Evaluation criteria:
The course will be graded either pass or fail. In order to pass, all computer exercises must be completed during the course.
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Parts of the completion methods
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Participation in teaching (2 cr)

Type:
Participation in teaching
Grading scale:
Pass - fail
Evaluation criteria:
The course will be graded either pass or fail. In order to pass, all computer exercises must be completed during the course.
Language:
English
Study methods:

Lectures, computer exercises. Mandatory class attendance.

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