20.500.12556/RUL-148403 Računalniške simulacije preprostih modelov vode Computer simulations of simple models of water 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. 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. modeli vode molekulska dinamika simulacije water models molecular dynamics simulation true false false Slovenski jezik Angleški jezik Diplomsko delo/naloga 2023-08-22 08:50:13 2023-08-22 08:50:14 2023-09-14 11:32:14 0000-00-00 00:00:00 2023 0 0 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 22687 162834435 Flajsar_Nejc_-_Racunalniske_simulacije_preprostih_modelov_vode.pdf Flajsar_Nejc_-_Racunalniske_simulacije_preprostih_modelov_vode.pdf 1 E8CFB5175ED95FA8459F0494E4515206 dda905ae4cf204730b71b3a3d3572d1ccd1cc362ccf75acf0fc6aade0024b7ba 1a2d6f95-40b8-11ee-b9d7-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=172621 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0