diplomsko delo
Nejc Flajšar (Author), Tomaž Urbič (Mentor)

Abstract

Voda je najpomembnejša snov, s katero imamo opravka, zato želimo njene lastnosti čim bolje opisati, kar je problematično, saj je voda anomalna tekočina. Obstaja veliko modelov vode, ki imajo različne prednosti in slabosti. V tem delu so opisani preprosti rigidni točkovni modeli, ki se uporabljajo za kvantitativne izračune. Opisane so metode molekulske dinamike, ki so potrebne za njihovo uporabo. Metode so bile uporabljene za lastni program. Z njim so bile izračunane osnovne termodinamske količine (temperatura, tlak, gostota, potencialna energija) za 5 različnih modelov vode (SPC, SPC/E, TIP4P, TIP4P-Ew, TIP4P/2005) ter še radialne porazdelitvene funkcije in 4 termodinamske lastnosti (izotermna stisljivost, razteznostni koeficient in toplotni kapaciteti) za SPC/E in TIP4P/2005 modela.

Keywords

modeli vode;molekulska dinamika;interakcije med delci;simulacije;diplomska dela;

Data

Language: Slovenian
Year of publishing:
Typology: 2.11 - Undergraduate Thesis
Organization: UL FKKT - Faculty of Chemistry and Chemical Technology
Publisher: [N. Flajšar]
UDC: 544.272(043.2)
COBISS: 162834435 Link will open in a new window
Views: 68
Downloads: 26
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Other data

Secondary language: English
Secondary title: Computer simulations of simple models of water
Secondary abstract: As water is the most important substance we use, we want to describe its properties as best we can. That is problematic, because water is an anomalous liquid. There are a lot of different water models, which have different strengths and weaknesses. In this work simple rigid point charge models are presented, which are commonly used to calculate quantitative properties. Methods for their use in molecular dynamics are described and used for creation of our own program. It is used to calculate basic thermodynamic quantities (temperature, pressure, density, potential energy) for 5 different models (SPC, SPC/E, TIP4P, TIP4P-Ew, TIP4P/2005) and radial distribution functions and 4 different thermodynamic properties (isothermal compressibility, thermal expansion coefficient and 2 heat capacities) for SPC/E and TIP4P/2005 models.
Secondary keywords: water models;molecular dynamics;simulation;Voda;Simulacijske metode;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: 33 str.
ID: 19833920