20.500.12556/RUL-170558 Molekulska dinamika Mercedes-Benzovega modela vode v 2D kanalih Molecular dynamics Mercedes-Benz model of water in 2D channels Z metodo molekulske dinamike smo raziskali vedenje tekoče vode v utesnjenem okolju, modeliranem kot statični dvodimenzionalni kanal, sestavljen iz Lennard-Jonesovih diskov. Molekule vode smo opisali z Mercedes-Benzovim modelom. Simulacije smo izvedli v kanoničnem ansamblu pri štirih različnih temperaturah in konstantni gostoti. Najprej smo obravnavali simetrični kanal brez selektivnih interakcij, nato še asimetrični primer z dodanimi »rokami«, ki omogočajo tvorbo vodikovih vezi. Analizirali smo delež molekul, ki vstopijo v kanal, prostorsko porazdelitev gostote in relativne zadrževalne čase. Rezultati kažejo, da višja temperatura poveča dinamiko sistema, medtem ko funkcionalizacija sten povzroči lokalno preferenco za eno izmed sten. Kljub temu ostajata tako število molekul vode kot njihovo zadrževanje v prostorsko omejenih okoljih razmeroma majhna. V primeru asimetričnega sistema smo opazili dodatno zmanjšanje časa zadrževanja vode, kar pripisujemo prehodnemu sidranju molekul ob robovih kanala kot možnemu mehanizmu za ta pojav. Using molecular dynamics simulations, we investigated the behavior of liquid water in a confined environment modeled as a static two-dimensional channel composed of Lennard-Jones disks. Water molecules were described using the Mercedes-Benz model. Simulations were performed in the canonical ensemble at four different temperatures and constant density. We first examined a symmetric channel without selective interactions, followed by an asymmetric configuration with added “arms” enabling the formation of hydrogen bonds. We analyzed the fraction of molecules entering the channel, the spatial density distribution, and the relative retention times. The results show that higher temperature increases the system's dynamics, while wall functionalization induces a local preference for one of the channel walls. Nevertheless, both the number of water molecules and their retention in confined environments remain relatively low. In the asymmetric system, we observed a further reduction in water retention time, which we attribute to transient anchoring of molecules at the channel edges as a possible mechanism underlying this behavior. molekulska dinamika Mercedes-Benz model utesnjeni sistemi molecular dynamics Mercedes-Benz model confined systems true false false Slovenski jezik Angleški jezik Diplomsko delo/naloga 2025-07-09 10:35:02 2025-07-09 10:35:12 2025-07-31 10:52:57 0000-00-00 00:00:00 2025 0 0 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 25600 244428035 Spasovska_Anja_-_Molekulska_dinamika_Mercedes-Benzovega_modela_vode_v_2D_kanalih.pdf Spasovska_Anja_-_Molekulska_dinamika_Mercedes-Benzovega_modela_vode_v_2D_kanalih.pdf 1 A06E29FD64111D9B900613D3F7DAD4D7 774e0148bc843ce2fecf2769665989c5a531766ae70a5f045e900aa7155204a1 b7f5e342-5c9d-11f0-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=212586 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0