Chemical Engineering of Molecular Basis

Recommended Prerequisites

Linear Algebra and Analytic Geometry; Calculus I, II and III; General Chemistry; Physics I and II; Applied Computing; Modeling, Simulation and Optimization.

Teaching Methods

The lectures are based on 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, in this case to perform computational exercises.

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 modeling 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.

Work Placement(s)

No

Syllabus

   I -  Computational chemistry, molecular modeling and simulation: an overview

  II - Molecular modeling/simulation packages

 III -  Molecular mechanics methods

 IV - The basics of quantum mechanics

  V -  Ab initio and density functional theory (DFT) methods

 VI - Semi-empirical methods

VII -  Classical molecular dynamics methods.

Head Lecturer(s)

Pedro Nuno das Neves Lopes Simões

Assessment Methods

Assessment
Exam: 50.0%
Project: 50.0%

Bibliography

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

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

- Alcácer, L. Introdução à Química Quântica Computacional. IST Press, Lisboa, 2007.

- Gasteiger, J.; Engel, T. (eds.). Chemoinformatics - A Textbook, Wiley-VCH, Weinheim, 2003.

- Young, D.C. Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems, Wiley, 2001.