Učni načrt predmeta

Predmet:

Molekulsko modeliranje s teorijo gostotnega funkcionala (DFT): molekule, površine in trdnine

Course:

Molecular modeling using density functional theory: molecules, surfaces, and bulk solids

Študijski program in stopnja / Study programme and level	Študijska smer / Study field	Letnik / Academic year	Semester / Semester
Nanoznanosti in nanotehnologije, 3. stopnja		1	1
Nanosciences and Nanotechnologies, 3rd cycle		1	1

Vrsta predmeta / Course type

Izbirni / Elective

Univerzitetna koda predmeta / University course code:

NANO3-904

Predavanja Lectures	Seminar Seminar	Vaje Tutorial	Klinične vaje work	Druge oblike študija	Samost. delo Individ. work	ECTS
15	15			15	105	5

*Navedena porazdelitev ur velja, če je vpisanih vsaj 15 študentov. Drugače se obseg izvedbe kontaktnih ur sorazmerno zmanjša in prenese v samostojno delo. / This distribution of hours is valid if at least 15 students are enrolled. Otherwise the contact hours are linearly reduced and transfered to individual work.

Nosilec predmeta / Course leader:

prof. dr. Anton Kokalj

Sodelavci / Lecturers:

Jeziki / Languages:

Predavanja / Lectures:

slovenščina, angleščina / Slovenian, English

Vaje / Tutorial:

Pogoji za vključitev v delo oz. za opravljanje študijskih obveznosti:

Prerequisits:

Vsebina:

Content (Syllabus outline):

Temeljna literatura in viri / Readings:

Cilji in kompetence:

Objectives and competences:

Študent se bo najprej seznanil z osnovami teorije gostotnega funkcionala (angl. DFT) in tako pridobil osnovna znanja, potrebna za praktično molekulsko modeliranje. Namen tega predmeta je naučiti študenta samostojno »poganjati« molekulske simulacije in analizirati rezultate simulacij. Poudarek bo na uporabi prosto dostopnih in odprtokodnih programskih paketov in orodij, kot je npr. Quantum ESPRESSO ali kateri koli drug programski paket po izboru študenta.

V okviru tega predmeta bomo obravnavali tako (1) molekulske (molekule, nanodelce) kot (2) periodične sisteme (površine in trdnine) in razložili specifičnosti pri modeliranju obeh vrst sistemov. Obravnavali bomo praktični primer modeliranja površine in molekulske adsorpcije.

Splošne kompetence:
- obvladanje raziskovalnih metod, pomembnih za molekulsko modeliranje
- sposobnost uporabe molekulskega modeliranja na svojem specifičnem področju raziskav
- razvoj komunikacijskih veščin in komunikacije v mednarodnem okolju
- sposobnost samostojnega dela in timskega dela v skupini (v mednarodnem okolju)

Predmetnospecifične kompetence:
- študent se bo naučil, kako samostojno uporabljati molekulsko modeliranje, tj. kako zgraditi adekvaten model iz osnovnih gradnikov v nizu korakov molekulskega modeliranja in kako »poganjati« molekulske simulacije

Students will be first introduced to the fundamentals of Density-Functional-Theory as to gain the basic knowledge needed for practical molecular modeling. The purpose of this course is to teach the students how to make molecular simulations with a computer on their own and how to analyze the results. The emphasis will be given to free-software and opensource tools, such as Quantum ESPRESSO or any other software package of student’s preference.

This course will provide a link between (1) finite (molecules, clusters, nanoparticles) and (2) extended systems (surfaces and bulk solids) by teaching the student about specifics in modeling the two kinds of systems. A practical example of modeling surfaces and adsorption thereon will be given.

General competences:
- the student will learn research methods relevant for ab initio molecular modeling
- the student will learn how to exploit molecular modeling in her/his specific area of research
- the student will develop communication skills to present research achievements in an international environment
- the student will learn to work independently and in a team (in an international environment)

Course-specific competences:
- the student will learn how to start a molecular modeling project from scratch, that is, to build a fully-fledged model from basic constituents in a series of molecular modeling steps

Predvideni študijski rezultati:

Intendeded learning outcomes:

Metode poučevanja in učenja:

Learning and teaching methods:

Načini ocenjevanja:

Delež v % / Weight in %

Assesment:

Seminar

50 %

Seminar

Ustni izpit

50 %

Oral exam

Reference nosilca / Lecturer's references:

1.	POBERŽNIK, Matic, COSTA, Dominique, HEMERYCK, Anne, KOKALJ, Anton. Insight into the bonding of silanols to oxidized aluminum surfaces. The Journal of Physical Chemistry. C, Nanomaterials and interfaces, ISSN 1932-7447, 2018, vol. 122, no. 17, str. 9417-9431, doi: 10.1021/acs.jpcc.7b12552. [COBISS.SI-ID 31359783].
2.	POBERŽNIK, Matic, KOKALJ, Anton. Origin of surprising attractive interactions between electronegative oxygen adatoms on aluminum surfaces. The Journal of Physical Chemistry. C, Nanomaterials and interfaces, ISSN 1932-7447, 2016, vol. 120, no. 45, str. 25915-25922, doi: 10.1021/acs.jpcc.6b08894. [COBISS.SI-ID 29992743].
3.	KOKALJ, Anton. Ab initio modeling of the bonding of benzotriazole corrosion inhibitor to reduced and oxidized copper surfaces. Faraday Discussions, ISSN 1359-6640, 2015, vol. 180, str. 415-438, doi: 10.1039/C4FD00257A. [COBISS.SI-ID 28748327].
4.	KOKALJ, Anton, COSTA, Dominique. Molecular modeling of corrosion inhibitors. V: WANDELT, Klaus (ur.). Encyclopedia of interfacial chemistry : surface science and electrochemistry. Oxford: Elsevier. 2018, str. 332-345, doi: 10.1016/B978-0-12-409547-2.13444-4. [COBISS.SI-ID 31421735].
5.	KOKALJ, Anton. Computer-aided design of the reaction site in heterogeneous catalysis. V: MEYERS, Robert A. (ur.). Encyclopedia of complexity and systems science, (SpringerLink). New York: Springer, 2014, str. 1-41, doi: 10.1007/978-3-642-27737-5_89-3. [COBISS.SI-ID 28690215].