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Statistično-mehaničen dvodimenzionalni model solvatacije ter dinamičnih lastnosti vode
ID Kokelj, Nace (Author), ID Urbič, Tomaž (Mentor) More about this mentor... This link opens in a new window

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Abstract
S statistično mehaniko izotermno-izobarnega ansambla in enostavnim dvodimenzionalnim Mercedes-Benz (MB) modelom vode smo izračunali in ocenili termodinamične lastnosti vode za različne temperature in tlake z analitičnimi metodami. Obravnavali smo tudi solvatacijo hidrofobnih topljencev v MB vodi z metodo, ki so jo predlagali Lukšič in sodelavci. Z MB modelom smo obravnavali tudi dinamične lastnosti kot so difuzija, viskoznost in termična prevodnost. Kljub enostavnosti modela ta proizvede dobra ujemanja fizikalnih lastnosti z realno vodo.

Language:Slovenian
Keywords:statistična mehanika, Mercedes-Benz model vode, solvatacija, difuzija
Work type:Bachelor thesis/paper
Typology:2.11 - Undergraduate Thesis
Organization:FKKT - Faculty of Chemistry and Chemical Technology
Year:2025
PID:20.500.12556/RUL-171756 This link opens in a new window
COBISS.SI-ID:251663107 This link opens in a new window
Publication date in RUL:01.09.2025
Views:540
Downloads:148
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Secondary language

Language:English
Title:Statistical mechanical two-dimensional model of solvation and dynamic properties of water
Abstract:
We calculated and estimated the thermodynamic properties of water analytically on a range of temperatures and pressures with statistical mechanics of the isothermal-isobaric ensemble and the simple two-dimensional Mercedes-Benz (MB) model of water. We analysed the solvation of hydrophobic solutes in MB water with a method proposed by Lukšič et al. We also calculated the diffusion coefficient of water, viscosity and subsequently its thermal conductivity at different conditions with the MB model. Despite the model’s simplicity, it generates impressive trends of physical properties resembling real water.

Keywords:statistical mechanics, Mercedes-Benz model of water, solvation, diffusion

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