20.500.12556/RUL-137663 Računalniške simulacije anomalnih tekočin z interakcijami z mehko sredico v dveh dimenzijah Computer simulations of anomalous fluids with core-softened interactions in two dimensions 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. 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. Monte Carlo molekulska dinamika voda anomalije Monte Carlo molecular dynamics water anomalies true false false Slovenski jezik Angleški jezik Diplomsko delo/naloga 2022-06-24 12:35:00 2022-06-24 12:35:05 2022-09-15 04:15:37 0000-00-00 00:00:00 2022 0 0 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 14861 116067843 Medos_Gregor_-_Racunalniske_simulacije_anomalnih_tekocin_z_interakcijami_z_mehko_sredico_v_dveh_.pdf Medos_Gregor_-_Racunalniske_simulacije_anomalnih_tekocin_z_interakcijami_z_mehko_sredico_v_dveh_.pdf 1 69B8A1CB3EDF010679D9551343CF6772 1f04b1a4178f8dbd7aaa55e1bd2adb1932203b436c5c0594adeb5d9ae63793ac 1eacc4ff-f3a9-11ec-8aca-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=157699 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0