prikaz prve stranice dokumenta Analiza vodene otopine uree pomoću simulacija molekularne dinamike
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master's thesis
Analiza vodene otopine uree pomoću simulacija molekularne dinamike
2019. urn:nbn:hr:166:634623
Balić, Marijana
University of Split
Faculty of Science
Department of Physics

Cite this document

Balić, M. (2019). Analiza vodene otopine uree pomoću simulacija molekularne dinamike (Master's thesis). Split: University of Split, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:166:634623

Balić, Marijana. "Analiza vodene otopine uree pomoću simulacija molekularne dinamike." Master's thesis, University of Split, Faculty of Science, 2019. https://urn.nsk.hr/urn:nbn:hr:166:634623

Balić, Marijana. "Analiza vodene otopine uree pomoću simulacija molekularne dinamike." Master's thesis, University of Split, Faculty of Science, 2019. https://urn.nsk.hr/urn:nbn:hr:166:634623

Balić, M. (2019). 'Analiza vodene otopine uree pomoću simulacija molekularne dinamike', Master's thesis, University of Split, Faculty of Science, accessed 18 April 2024, https://urn.nsk.hr/urn:nbn:hr:166:634623

Balić M. Analiza vodene otopine uree pomoću simulacija molekularne dinamike [Master's thesis]. Split: University of Split, Faculty of Science; 2019 [cited 2024 April 18] Available at: https://urn.nsk.hr/urn:nbn:hr:166:634623

M. Balić, "Analiza vodene otopine uree pomoću simulacija molekularne dinamike", Master's thesis, University of Split, Faculty of Science, Split, 2019. Available at: https://urn.nsk.hr/urn:nbn:hr:166:634623

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Metadata
TitleAnaliza vodene otopine uree pomoću simulacija molekularne dinamike
Title (english)Dynamics of urea-water mixtures studied by molecular dynamics simulation
AuthorMarijana Balić
MentorBernarda Lovrinčević (mentor)
Committee memberBernarda Lovrinčević (predsjednik povjerenstva)
Committee memberŽeljka Sanader Maršić (član povjerenstva)
Committee memberŽarko Kovač (član povjerenstva)
GranterUniversity of Split
Faculty of Science
(Department of Physics)
Split
Defense date and country2019-09-26, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Physics
Abstract
Vodena otopina uree, koja ima mnogo zanimljivih svojstava, se već dugi niz godina aktivno istražuje, kako eksperimentalno tako i pomoću računalnih simulacija. U ovom radu sustav je analiziran korištenjem simulacija molekularne dinamike pri različitim molarnim udjelima uree u vodi \(X_{urea}\) = 0.01, 0.05, 0.10, 0.15, 0.20 i 0.25. Cilj nam je bio istražiti na koji način povećanje broja molekula uree u sustavu utječe na strukturu i dinamiku vode. U tu svrhu smo analizirali difuzijske koeficijente, radijalnu distribucijsku funkciju, autokorelacijsku funkciju brzine i pripadni vibracijski spektar. Zaključili smo da dodavanje molekula uree u vodu značajno ne mijenja vibracijsku dinamiku, ali učvršćuje mrežu vodikovih veza koja postaje krutija pa je difuzija molekula vode sporija.
Abstract (english)
The aqueous solution of urea, which has many interesting properties, has been actively investigated for many years, both experimentally and through computer simulations. In this paper, the system was analysed using molecular dynamics simulations at different molar fractions of urea in water \(X_{urea}\) = 0.01, 0.05, 0.10, 0.15, 0.20 and 0.25. Our goal was to investigate how increasing the number of urea molecules in the system affects the structure and dynamics of water. For this purpose we analysed the diffusion coefficients, the radial distribution function, the autocorrelation velocity function and the associated vibration spectrum. We concluded that the addition of urea molecules to water does not significantly alter the vibrational dynamics, but it does strengthen the hydrogen bond network, which becomes more rigid, so the diffusion of water molecules is slower.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:166:634623
Study programmeTitle: Physics; specializations in: major in teaching, major in Astrophysics, major in Biophysics, major in Enviromental physics, major in Computational physics
Course: major in Biophysics
Study programme type: university
Study level: graduate
Academic / professional title: magistar/magistra fizike (magistar/magistra fizike)
Type of resourceText
File originBorn digital
Access conditionsAccess restricted to students and staff of home institution
Terms of useLicence In copyright icon
Created on2019-11-06 09:51:16