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Termodinamske lastnosti mešanic vode in amonijaka ter vode in metanola
Žibert, Taja (Author), Urbič, Tomaž (Mentor) More about this mentor... This link opens in a new window

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Abstract
Z računalniškimi simulacijami Monte Carlo (MC) smo v izotermno-izobarnem sistemu določili termodinamične in strukturne lastnosti mešanic amonijak-voda ter metanol-voda. Zanimale so nas čiste mešanice in solvatacija nepolarnega topljenca v neskončnem razredčenju obeh preučevanih mešanic. Pri tem smo uporabili dvodimenzionalne modele Mercedes-Benz (MB). Molekuli vode in amonijaka lahko opišemo podobno. Obe sta sestavljeni iz enega Lennard-Jonesovega diska, razlikujeta se v pripadajočem številu simetričnih rok glede na možnosti tvorbe vodikovih vezi. Modelni metanol je sestavljen iz diska, ki sta mu dodani dve roki in predstavlja hidroksilno skupino, ter dodatnega diska, ki predstavlja metilno skupino. Pri izračunu termodinamičnih lastnosti smo določili, kako se gostota, razteznostni koeficient, koeficient izotermne stisljivosti in toplotna kapaciteta pri konstantnem tlaku spreminjajo z naraščajočo temperaturo in deležem bodisi amonijaka bodisi metanola v ustrezni mešanici. V nadaljevanju smo izrisali posnetke preučevanih sistemov, parske porazdelitvene funkcije in naredili analizo vodikovih vezi ter analizo velikosti skupkov.

Language:Slovenian
Keywords:računalniška simulacija Monte Carlo, model Mercedes-Benz, vodne mešanice, solvatacija nepolarnega topljenca, termodinamične in strukturne lastnosti
Work type:Master's thesis/paper (mb22)
Tipology:2.09 - Master's Thesis
Organization:FKKT - Faculty of Chemistry and Chemical Technology
Year:2020
COBISS.SI-ID:30387203 This link opens in a new window
Views:143
Downloads:67
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Secondary language

Language:English
Title:Thermodynamic properties of water-ammonia and water-methanol mixtures
Abstract:
Thermodynamic and structural properties were determined by Monte Carlo simulations in isothermal-isobaric system. We were interested in pure ammonia-water and methanol-water mixtures and also in solvation of nonpolar solute in infinite dilution of ammonia-water and methanol-water mixtures. We used two-dimensional Mercedes-Benz type of model. Water and ammonia model can be similarly described. They are both represented as a Lennard-Jones disk with hydrogen bonding arms, but differ in the number of those arms. MB methanol model is represented as a Lennard-Jones disk with two hydrogen bonding arms as a hydroxyl group and one additional disk as a methyl group. When calculating thermodynamic properties, we determined how the density, the thermal expansion coefficient, the isothermal compressibility and the heat capacity at constant pressure change with increasing temperature and fraction of ammonia or methanol in the corresponding mixture. Then we have drawn snapshots of studied systems, radial distribution functions and have made an analysis of hydrogen bonding and an analysis of formed clusters.

Keywords:Monte Carlo simulations, Mercedes-Benz model, aqueous solutions, solvation of nonpolar solute, thermodynamic and structural properties

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