Ateneo - UPO

The course offers an introduction to nanomaterials and nanotechnology and it provides an in-depth understanding of the principles governing nano-materials properties and assembly into advanced functional devices.The course aims also at providing the students with the methods available for modeling the properties of molecules and materials mainly from the quantum mechanical point of view.Students are also introduced to light-matter interactions in semiconductor nano-structures and metallic nanostructures.About environmental applications, principle of environmental catalysis and modelling in catalysis are presented.The course provide the introduction to photocatalysis and examples.

1. Computational Materials Science An Introduction, Second Edition
By June Gunn Lee
ISBN 9781498749732
376 Pages 128 B/W Illustrations
Published November 28, 2016 by CRC Press

2. Computational Modeling of Inorganic Nanomaterials
Edited By Stefan T. Bromley, Martijn A. Zwijnenburg
ISBN 9780367783044
437 Pages
Published March 31, 2021 by CRC Press

3. Density Functional Theory: A Practical Introduction, 2nd Edition
David S. Sholl, Janice A. Steckel 
ISBN: 978-1-119-84086-2
January 2023
224 pages

4.Nanoscience and the Environment
1st Edition, Volume 7 - July 26, 2014
Latest edition
Imprint: Elsevier
Editors: Jamie R. Lead, Eugenia Valsami-Jones
Language: English
Hardback ISBN: 9780080994086
eBook ISBN: 9780080994154

5. Photocatalysis: Fundamentals and Perspectives
1st Edition
Edited by Jenny Schneider; Detlef Bahnemann; Jinhua Ye;Gianluca Li Puma;Dionysios D Dionysiou; Jenny Schneider; Detlef Bahnemann; Jinhua Ye;Gianluca Li Puma;Dionysios D Dionysiou
DOI: https://doi.org/10.1039/9781782622338
Hardback ISBN: 978-1-78262-041-9
Special Collection: 2016 ebook collection , ECCC Environmental eBooks 1968-2022
Series: Energy and Environment Series

6. Understanding Molecular Simulation From Algorithms to Applications
Authors: Daan Frenkel, Berend Smit
3rd Edition - July 13, 2023
Imprint: Academic Press
Language: English
Paperback ISBN: 9780323902922

The course aims also at providing the students with the methods available for modeling the properties of molecules and materials mainly from the quantum mechanical point of view.Objective of the course is that of giving examples of classes of functional materials for smart applications grounding on an in-depth understanding of the principles governing nano-materials properties and assembly into advanced functional devices but also at providing the students with the methods available for modeling. Focusing on the peculiar physical and chemical properties of the different material systems and their modelling, applications in the field of electronics, energy storage and photocatalysis are presented.

Having passed the Mathematics examinationKnowledge of Physics

Lectures

None

Oral examination

What is NANO? Introduction to nano- and quantum worlds. Nanotechnology today: an overview.Low-dimension systems and dependence of material properties from dimensions.Solid State.Description of a solid.The basic features of the electronic structure of materials.Modeling the properties of molecules and materials by Density Functional Theory.Modeling physico-chemical properties of nano-objects: the top-bottom and the cluster approach.Dynamic response of nanostructures.Introduction to light-matter interactions in semiconductor nano-structures and metallic nanostructures.Fullerenes, carbon nanotubes. Graphene and other 2D-materials.Nanostructured materials for energy storage devices.Environmental applications: adsorption, catalysis, photocatalysis, membranes, and sensors.Environmental fate and impact

Expected Learning OutcomesBy the end of the course, students will be able to:explain the fundamental principles of nanoscience and nanotechnology;describe the relationships between composition, structure, size, and the physical and chemical properties of nanomaterials;identify the main classes of semiconductor, metallic, and functional nanomaterials;explain the basic principles of light–matter interaction in nanostructured materials;describe the main theoretical and computational methods used to investigate molecules, surfaces, and materials, with particular emphasis on quantum-mechanical approaches;interpret basic results concerning electronic structure, density of states, optical properties, adsorption, and surface reactivity;explain the fundamental mechanisms of environmental catalysis and photocatalysis;describe charge generation, separation, transport, and recombination processes in photocatalytic materials;assess the role of band structure, defects, surfaces, and interfaces in determining photocatalytic performance;discuss representative applications of nanomaterials in electronics, energy storage, environmental remediation, catalysis, and photocatalysis;relate the structural and electronic properties of nanomaterials to their functional, catalytic, and photocatalytic behaviour;critically evaluate the advantages, limitations, stability, and potential environmental impact of nanomaterials and photocatalytic processes;select, at an introductory level, suitable theoretical and computational approaches for the study of molecular systems, materials, and photocatalytic processes;communicate scientific concepts, models, and results related to nanomaterials and their applications using appropriate technical language.