diplomsko delo
Gregor Medoš (Author), Tomaž Urbič (Mentor)

Abstract

Z računalniškimi simulacijami smo preučevali strukturne, dinamične in termodinamske lastnosti anomalne tekočine z interakcijami z mehko sredico (CS), ki vsebuje podobne anomalije kot voda. V tej nalogi smo uporabili metodo Monte Carlo in metodo molekulske dinamike z Nose-Hooverjevim termostatom in Andersonovim barostatom za računalniške simulacije CS modela vode z dvema karakterističnima razdaljama, ki vsebuje več kot samo eno anomalno območje v dveh dimenzijah. Uporabljeni modelni potencial pripada družini CS potencialov, ki so Lennard-Jonesovi potenciali z dodano Gaussovo funkcijo. Simulacije so pokazale, da CS model vsebuje vsaj tri strukturna, dinamična in termodinamska anomalna območja, kjer so prisotne temperature maksimalne gostote (TMD), pri določenih tlakih v nizkotemepraturnem režimu.

Keywords

voda;anomalije;anomalne lastnosti;interakcije v tekočinah;računalniške simulacije;modeli vode;molekulska dinamika;Monte Carlo simulacije;diplomska dela;

Data

Language: Slovenian
Year of publishing:
Typology: 2.11 - Undergraduate Thesis
Organization: UL FKKT - Faculty of Chemistry and Chemical Technology
Publisher: [G. Medoš]
UDC: 544.272(043.2)
COBISS: 116067843 Link will open in a new window
Views: 99
Downloads: 25
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Other data

Secondary language: English
Secondary title: Computer simulations of anomalous fluids with core-softened interactions in two dimensions
Secondary abstract: We studied structural, dynamic and thermodynamic properties of an anomalous fluid with core-softened (CS) interactions, which has anomalies similar to water, using computer simulations. In this study we used the Monte Carlo method and molecular dynamics with a Nose-Hoover thermostat and an Anderson barostat for computer simulations of a CS model for water with two characteristic lengths, which has more than one anomalous region present in two dimensions. We used a model potential that belongs to a family of CS potentials, which are Lennard-Jones potentials with an added Gaussian function. Simulations have shown the CS model to produce at least three structural, dynamical and thermodynamics anomalous regions, where there are present temperatures of maximum density (TMD), at certain pressures in the low-temperature regime.
Secondary keywords: Monte Carlo method;molecular dynamics;water;anomalies;Univerzitetna in visokošolska dela;
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: 56 str.
ID: 15730069