diplomsko delo
Jan Šiler Hudoklin (Avtor), Tomaž Urbič (Mentor)

Povzetek

Monte Carlo simulacije so bile izvedene v NVT-ansamblu, da bi preučili termodinamske lastnosti ionskih raztopin v 2D-modelu core-softened vode z dodanimi ioni. Opazovane so bile strukture, ki nastanejo pri različnih razmerjih med ioni in vodnimi molekulami v ravnotežnem stanju sistema. Raziskovan je bil tudi vpliv gostote in temperature na oblikovanje teh struktur. Najprej so predstavljene osnovne lastnosti komponent sistema, voda in njene značilnosti in pogosti modeli vode, nato pa lastnosti, sestava ionskih tekočin in model ionske tekočine. Ustvarjen model ionske tekočine je zapisan v programskem jeziku Fortran ter dobljena simulacija pognana pod različnimi začetnimi parametri. Vzorčeni so bili notranja energija, kvadrat notranje energije in tlak. Primerjani so rezultati NVT Monte Carlo simulacije pri konstanti začetni gostoti delcev. Različni deleži ionov v simulaciji vplivajo na vrednosti notranje energije, tlaka in obliko struktur. Notranja energija z naraščanjem deleža ionov pada linearno, tlak z naraščanjem deleža ionov sprva pada linearno, ko se približuje čisti ionski snovi, pa doseže limito. Toplotna kapaciteta narašča z deležem ionov. Strukture, nastale pri nižjih deležih ionov, so verige ionov z izmeničnim nabojem, pore pri okoli 50 % ionov in kristal iz ionov s prazninami pri maksimalnem deležu ionov. Pore in praznine nastanejo zaradi konstantne gostote delcev na volumsko enoto, ti pa se kot ioni medsebojno vežejo na manjših razdaljah kot delci vode.

Ključne besede

ionske tekočine;računalniške simulacije;metoda Monte Carlo;core-softened voda;vodikova vez;ionska vez;termodinamske lastnosti;diplomska dela;

Podatki

Jezik: Slovenski jezik
Leto izida:
Tipologija: 2.11 - Diplomsko delo
Organizacija: UL FKKT - Fakulteta za kemijo in kemijsko tehnologijo
Založnik: [J. Šiler Hudoklin]
UDK: 544.272(043.2)
COBISS: 84584963 Povezava se bo odprla v novem oknu
Št. ogledov: 298
Št. prenosov: 43
Ocena: 0 (0 glasov)
Metapodatki: JSON JSON-RDF JSON-LD TURTLE N-TRIPLES XML RDFA MICRODATA DC-XML DC-RDF RDF

Ostali podatki

Sekundarni jezik: Angleški jezik
Sekundarni naslov: Simulation of ionic liquids using Monte Carlo method
Sekundarni povzetek: Monte Carlo simulations were performed in NVT ensemble. We studied thermodynamic properties of ionic solutions using 2D model of core-softened water with added ions. Structures that form at system equilibrium at different ion to water molecule ratios were observed, as well as effect pressure and temperature have on these structures and other thermodynamic properties of studied system. First basic components of the system are presented, water and its properties, anomalies and models, then constituents, properties and a model for ionic liquids. Model made to represent ionic liquids was written in Fortran programming language and resulting simulation run at various starting parameters. Internal energy, its square and pressure were sampled. Results from Monte Carlo simulation in NVT ensemble were compared at constant number of particles in a volume. Different ratios of ions to water affected internal energy and pressure as well as structures that formed. Internal energy decreases linearly with increasing shares of ions, while pressure decreases linearly at low ion ratios and reaches a limit when approaching pure ionic matter. Heat capacity grows with increasing ion to water ratios. Structures formed at low ion percentage are chains of ions with alternating charges, at around fifty percent ions pores are formed and crystal like ionic substance with cavities when just ions were simulated. Pores and cavities form because number of particles in a volume stays the same, while ions bond with each other much closer compared to water particles. At optimal starting density no cavities would appear.
Sekundarne ključne besede: ionic liquids;simulation;Monte Carlo method;core-softened water;
Vrsta dela (COBISS): Diplomsko delo/naloga
Študijski program: 1000373
Konec prepovedi (OpenAIRE): 1970-01-01
Komentar na gradivo: Univ. v Ljubljani, Fak. za kemijo in kemijsko tehnologijo, UNI Kemija
Strani: 33 str.
ID: 13381030