prikaz prve stranice dokumenta Dynamics of self-assembled monolayers of molecular machines on the water/air interface
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master's thesis
Dynamics of self-assembled monolayers of molecular machines on the water/air interface
Zagreb: University of Zagreb, Faculty of Science, 2022. urn:nbn:hr:217:196352
Matasović, Lujo
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

Cite this document

Matasović, L. (2022). Dynamics of self-assembled monolayers of molecular machines on the water/air interface (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:196352

Matasović, Lujo. "Dynamics of self-assembled monolayers of molecular machines on the water/air interface." Master's thesis, University of Zagreb, Faculty of Science, 2022. https://urn.nsk.hr/urn:nbn:hr:217:196352

Matasović, Lujo. "Dynamics of self-assembled monolayers of molecular machines on the water/air interface." Master's thesis, University of Zagreb, Faculty of Science, 2022. https://urn.nsk.hr/urn:nbn:hr:217:196352

Matasović, L. (2022). 'Dynamics of self-assembled monolayers of molecular machines on the water/air interface', Master's thesis, University of Zagreb, Faculty of Science, accessed 04 November 2024, https://urn.nsk.hr/urn:nbn:hr:217:196352

Matasović L. Dynamics of self-assembled monolayers of molecular machines on the water/air interface [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2022 [cited 2024 November 04] Available at: https://urn.nsk.hr/urn:nbn:hr:217:196352

L. Matasović, "Dynamics of self-assembled monolayers of molecular machines on the water/air interface", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2022. Available at: https://urn.nsk.hr/urn:nbn:hr:217:196352

Metadata
TitleDynamics of self-assembled monolayers of molecular machines on the water/air interface
Title (croatian)Dinamika samoudruženih monoslojeva molekularnih strojeva na međupovršini voda/zrak
AuthorLujo Matasović
MentorJiří Kaleta https://orcid.org/0000-0002-5561-7580 (mentor)
Committee memberIvana Biljan (predsjednik povjerenstva)
Committee memberVladimir Stilinović (član povjerenstva)
Committee memberDavor Kovačević (član povjerenstva)
Committee memberIvan Kodrin (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2022-07-06, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Abstract
We present a computational study of self-assembled monolayers (SAMs) of several functional molecules which share a triptycene core and differ in the number of anchoring groups and functional mounts (photoswitches or light-driven motors). Structural properties of different SAMs on the water-air interface are explored by nanoscale molecular dynamics carried out in the tight-binding DFT formalism, as well as by static meta-GGA DFT calculations. Both approaches give similar results, revealing that tilting and bending in SAMs is significant in all investigated systems. Molecular dynamics shows that SAMs tilt collectively, although the motion of individual machines is not strongly correlated. Functional heads, triptycenes and anchoring groups are found to strongly affect SAM properties, and a structure bearing two triptycene units and three anchoring groups is identified as the most promising future synthetic target. Finally, the computational results are validated by comparing them with previously performed experiments (anisotropic spectroscopy and ellipsometry).
Abstract (croatian)
U ovom radu računalnim su metodama istraženi samoudruženi monoslojevi (SAM) niza funkcionalnih molekula koje se razlikuju po funkcionalnoj jedinici (sklopka ili svjetlom upogonjeni motor) i broju veznih skupina, a dijele tripticensku jezgru. Strukturna svojstva različitih SAM-ova na međupovršini voda-zrak istražena su nanosekundnom molekulskom dinamikom provedenom u formalizmu DFT modela čvrste veze, te meta-GGA DFT statičkim izračunima. Oba pristupa daju slične rezultate i otkrivaju da su, u svim proučavanim sustavima, molekule značajno nagnute i savinute. Rezultati molekulske dinamike pokazuju da je nagibanje SAM-ova kolektivan proces, iako gibanje individualnih strojeva nije korelirano. Također, potvrđeno je da funkcionalne glave, tripticeni i vezne skupine značajno utječu na svojstva monoslojeva, te je kao glavni kandidat za sintezu novih funkcionalnih materijala identificiran molekulski sustav s dvije tripticenske jedinice i tri vezne skupine. Usporedbom s prethodno provedenim eksperimentima (anizotropnom spektroskopijom i elipsometrijom) potvrđeni su računalni rezultati.
Keywords
Keywords (english)
Languageenglish
URN:NBNurn:nbn:hr:217:196352
Study programmeTitle: Graduate university studies in chemistry; specializations in: Research programme
Course: Research programme
Study programme type: university
Study level: graduate
Academic / professional title: magistar/magistra kemije (magistar/magistra kemije)
Type of resourceText
File originBorn digital
Access conditionsOpen access
Embargo expiration date: 2024-07-06
Terms of useLicence In copyright icon
Created on2022-07-12 12:30:46