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

Abstract

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.

Keywords

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

Data

Language: Slovenian
Year of publishing:
Typology: 2.11 - Undergraduate Thesis
Organization: UL FKKT - Faculty of Chemistry and Chemical Technology
Publisher: [J. Šiler Hudoklin]
UDC: 544.272(043.2)
COBISS: 84584963 Link will open in a new window
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Downloads: 43
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Other data

Secondary language: English
Secondary title: Simulation of ionic liquids using Monte Carlo method
Secondary abstract: 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.
Secondary keywords: ionic liquids;simulation;Monte Carlo method;core-softened water;
Type (COBISS): Bachelor thesis/paper
Study programme: 1000373
Embargo end date (OpenAIRE): 1970-01-01
Thesis comment: Univ. v Ljubljani, Fak. za kemijo in kemijsko tehnologijo, UNI Kemija
Pages: 33 str.
ID: 13381030