Title
Energetski pejzaži i predviđanje struktura naprednih i bio-inspirisanih materijala, ispitivanje materijala na bazi biogenih jedinjenja kalciuma
Creator
Škundrić, Tamara, 1988-
CONOR:
125359113
Copyright date
2024
Object Links
Select license
Autorstvo-Nekomercijalno-Bez prerade 3.0 Srbija (CC BY-NC-ND 3.0)
License description
Dozvoljavate samo preuzimanje i distribuciju dela, ako/dok se pravilno naznačava ime autora, bez ikakvih promena dela i bez prava komercijalnog korišćenja dela. Ova licenca je najstroža CC licenca. Osnovni opis Licence: http://creativecommons.org/licenses/by-nc-nd/3.0/rs/deed.sr_LATN. Sadržaj ugovora u celini: http://creativecommons.org/licenses/by-nc-nd/3.0/rs/legalcode.sr-Latn
Language
Serbian
Cobiss-ID
Theses Type
Doktorska disertacija
description
Datum odbrane: 09.05.2025.
Other responsibilities
Academic Expertise
Prirodno-matematičke nauke
Academic Title
-
University
Univerzitet u Nišu
Faculty
Prirodno-matematički fakultet
Group
Odsek za hemiju
Alternative title
Energy landscapes and structure predictions of advanced and bio-inspired materials, investigation of materials based on bio-genic calcium compounds
Publisher
[T. M. Škundrić]
Format
245 listova
description
Bibliografija: str. 237-244.
Biografija: list 236.
description
Applied and Iidustrial chemistry
Abstract (en)
In order to develop new advanced materials, different known (Si-B) and unknown (Cr-Si-N) systems were investigated. Various quantum-chemical methods were used to find new possible meta(stable) structures in the given systems, and all potential structural candidates were then locally optimized at the ab initio level. The local optimization is based on density functional theory (DFT) and was performed with different functionals to compare the results.
Bio-inspired materials obtained from biologically readily available, cheap and renewable materials with a high content of calcium compounds were also investigated. After appropriate chemical and thermal preparation and activation, these materials can represent a cost-effective and sustainable source of calcium oxide, which can be successfully used as a catalyst in the production of alternative fuels.
Authors Key words
energetski pejzaži, predviđanje struktura, napredni i bio-inspirisani matrijali, biogena jedinjenja kalcijuma
Authors Key words
energy landscapes, structure prediction, advanced and bio-inspired materials, biogenic calcium compounds
Classification
502.171 : (66.017/.18+669.891)
Subject
P410;
T150
Type
Tekst
Abstract (en)
In order to develop new advanced materials, different known (Si-B) and unknown (Cr-Si-N) systems were investigated. Various quantum-chemical methods were used to find new possible meta(stable) structures in the given systems, and all potential structural candidates were then locally optimized at the ab initio level. The local optimization is based on density functional theory (DFT) and was performed with different functionals to compare the results.
Bio-inspired materials obtained from biologically readily available, cheap and renewable materials with a high content of calcium compounds were also investigated. After appropriate chemical and thermal preparation and activation, these materials can represent a cost-effective and sustainable source of calcium oxide, which can be successfully used as a catalyst in the production of alternative fuels.
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