Numerical Simulation Applied to Chemical Engineering

Code:

M.EQ007

Acronym:

SNAEQ

Keywords
Classification	Keyword
OFICIAL	Technological Sciences (Chemical Engineering)

Instance: 2021/2022 - 1S

Active?	Yes
Responsible unit:	Department of Chemical and Biological Engineering
Course/CS Responsible:	Master in Chemical Engineering

Cycles of Study/Courses

Acronym	No. of Students	Study Plan	Curricular Years	Credits UCN	Credits ECTS	Contact hours	Total Time
M.EQ	31	Syllabus	2	-	6	52	162

Teaching language

Suitable for English-speaking students

Objectives

To provide theoretical and applied knowledge on modelling and simulation methodologies for the design and operation of industrial processes. Brief introduction to molecular simulation. In particular:
- Strengthening of computer programming competencies.
- Application of methodologies for process modelling and simulation.
- Training in CFD – Computational Fluid Dynamics.
- Introduction to molecular simulation.

Learning outcomes and competences

Identification and application of modelling and simulation methodologies for the study of industrial processes.
Use of a high level programming language.
Implementation of algorithms, development of procedures, and programming.
Use of CFD tools for process analysis, design and control.
Use of ANSYS/FLUENT (or equivalent; e.g. OpenFOAM) for solving transport and reaction problems.
Use of opensource tools for molecular dynamics simulation (e.g. GROMACS)

Working method

Presencial

Pre-requirements (prior knowledge) and co-requirements (common knowledge)

Basic knowledge on computer programing and transport phenomena.

Program

1. Modelling and Simulation
Continuous and discrete models; examples. Numerical methods for solution of differential equations. Structured programming and coding. Introduction to molecular simulation applied to chemical engineering. Use of opensource programs (e.g. GROMACS).

2. Introduction to CFD
- Numerical principles of CFD.
- Process modelling and simulation using CFD.

3. Training in ANSYS/FLUENT (or similar CFD software)
- Simulation projects using CFD.
- Development of geometrical models for process equipment.
- Simulation of momentum transport, heat transfer and chemical reaction in an industrial reactor.

Transition year MIEQ -> M.EQ (2021/22, 1st Semester)
In this year of transition, the students that were approved previously in “Industrial Informatics I” from the old MIEQ degree, will have an adapted program with the following components:
1 – Introduction to Linux environment
2 – Introduction to molecular dynamics simulation applied to Chemical Engineering. Use of opensource programs (e.g. GROMACS)
3 – Revisions about CFD and Ansys Fluent
4 – Development of a project in ANSYS Fluent
5 – Introduction to OpenFOAM – numerical methods and discretization of the equations
6 – Development of a project in OpenFOAM

Mandatory literature

H. K. Versteeg; An introduction to computational fluid dynamics. ISBN: 0-582-21884-5
F. Moukalled, L. Mangani, M. Darwish; The Finite Volume Method in Computational Fluid Dynamics: An Advanced Introduction with OpenFOAM® and Matlab. , 2016. ISBN: 978-3-319-34864-3
Steven C. Chapra, Raymond P. Canale; Numerical methods for engineers. ISBN: 978-007-126759-5
John D. Anderson, Jr; Computational fluid dynamics. ISBN: 0-07-113210-4
Allen B. Downey; Think Python. ISBN: 978-1-449-33072-9

Teaching methods and learning activities

Classes will be based on the presentation of the theoretical themes of the course unit, and on problem solving and examples of application.

Software

OpenFOAM
Ansys Academic Research CFD
Python 3

Evaluation Type

Distributed evaluation without final exam

Assessment Components

Designation	Weight (%)
Participação presencial	10,00
Trabalho escrito	15,00
Apresentação/discussão de um trabalho científico	15,00
Trabalho prático ou de projeto	60,00
Total:	100,00

Amount of time allocated to each course unit

Designation	Time (hours)
Estudo autónomo	60,00
Frequência das aulas	52,00
Trabalho escrito	48,00
Total:	160,00

Eligibility for exams

Max. of 25% of absences in classes, according to current regulations of FEUP.

Calculation formula of final grade

15% Participation in classes and homeworks + 15% Essay about molecular dynamics simulation + 20% Test on numerical methods and python programming + 30% Report of a CFD project + 20% Oral presentation.

Transition year MIEQ -> M.EQ (2021/22, 1st Semester) - students that were approved previously in “Industrial Informatics I” from the old MIEQ degree:
20% Participation in classes and homeworks + 30% report about a CFD project in Ansys Fluent + 30 % Report about a CFD in OpenFOAM + 20% Oral preentation.

Special assessment (TE, DA, ...)

Practical exam including the development of a modeling and simulation project using ANSYS/WORKBENCH/DESIGN MODELLER/FLUENT (40%); Written report of a CFD project (30%); Essay (15%); Test on numerical methods and python programming (15%).

Transition year MIEQ -> M.EQ (2021/22, 1st Semester) - students that were approved previously in “Industrial Informatics I” from the old MIEQ degree:
Written report of a CFD project in Ansys Fluent (30%); Written report of a CFD project in OpenFOAM (40%); Oral presentation (30%). 

Classification improvement

Practical exam including the development of a modeling and simulation project using ANSYS/WORKBENCH/DESIGN MODELLER/FLUENT (40%); Written report of a CFD project (30%); Essay (15%); Test on numerical methods and python programming (15%).

Transition year MIEQ -> M.EQ (2021/22, 1st Semester) - students that were approved previously in “Industrial Informatics I” from the old MIEQ degree:
Written report of a CFD project in Ansys Fluent (30%); Written report of a CFD project in OpenFOAM (40%); Oral presentation (30%).