Molecular-based Chemical Engineering

Recommended Prerequisites

Linear Algebra and Analytic Geometry; Calculus I, II and III; General Chemistry; Physics I and II; Programming and Numerical Methods; Modeling, Simulation and Optimization.

Teaching Methods

Theoretical and practical sessions. The theoretical lectures are expository. The practical are intended for problem solving, both in the classroom and in the computational laboratory. The syllabus topics include the use of molecular modeling and simulation packages, which gives the students the necessary skills for solving a comptational project proposed to them, to be solved during the semester (outside the classroom). 

Learning Outcomes

This course asks students to integrate the knowledge acquired in basic sciences (mathematics, chemistry and physics) and computing science, aiming at giving them a solid training in the latest methods of modelling and molecular simulation, whose application to chemical engineering addresses scales of organization of matter that complement the traditional large scale considered in classical Process Engineering. Thus, this curricular unit will give the students skills in the use of several state-of-art computer codes of varying complexity (from molecular to quantum mechanics), targeted to the fundamental study and development of new materials in Product Engineering perspective. 

Work Placement(s)

No

Syllabus

- Molecular modelling and simulation in chemical product engineering

- Molecular modeling/simulation packages

- Molecular mechanics methods

- The very basics of quantum mechanics

- Elements of ab initio and density functional theory (DFT) methods

- Semi-empirical methods

- Classical molecular dynamics methods

Head Lecturer(s)

Pedro Nuno das Neves Lopes Simões

Assessment Methods

Assessment
Frequency: 50.0%
Project: 50.0%

Bibliography

- P. Atkins and R. Friedman, Molecular Quantum Mechanics, 5th Edition, Oxford University Press, 2020.

- K. Zhou, Molecular Dynamics Simulation - Fundamentals and Applications, Academic Press, 2020.

- D.A.B. Miller, Quantum Mechanics for Scientists and Engineers, Cambridge University Press, 2008.

- A. Hinchliffe, Molecular Modelling for Beginners, 2nd. ed., Wiley, 2008.

- F. Jensen, Introduction to Computational Chemistry, 2nd ed., Wiley, 2007.

- C.J. Cramer, Essentials of Computational Chemistry. Theories and Models, 2nd. ed., Wiley, 2004.