20.500.12556/RUL-171763 Molekulska dinamika solvatacije nepolarnega topljenca v dvodimenzionalnem modelu vode Molecular Dynamics of Solvation of a Nonpolar Solute in a Two-Dimensional Water Model Z računalniškimi simulacijami molekulske dinamike smo preučevali lastnosti solvatacije Lennard-Jonesovega (LJ) diska v 2D modelu vode Mercedes-Benz (MB). Simulacije so potekale v NPT ansamblu. Z metodo termodinamične integracije s sklopitvenim parametrom smo računali Gibbsovo prosto energijo solvatacije nepolarnega topljenca v vodi. Preučevali smo tudi odvisnost le-te od temperature, tlaka in velikosti LJ delca. Za modeliranje interakcije med LJ in MB delci smo uporabili tri različne potenciale, od tega dva mehko-jedrna. Analizirali smo ponovljivost rezultatov in učinkovitost simulacij ter predlagali možne izboljšave. Using molecular dynamics computer simulations, we studied the solvation properties of a Lennard–Jones (LJ) disk in a 2D Mercedes–Benz (MB) water model. The simulations were carried out in the NPT ensemble. Employing the thermodynamic integration method with a coupling parameter, we calculated the Gibbs free energy of solvation of a nonpolar solute in water. We also investigated its dependence on temperature, pressure, and the size of the LJ particle. To model the interaction between LJ and MB particles, we used three different potentials, two of which were soft-core. We analysed the reproducibility of the results and the efficiency of the simulations, and proposed possible improvements. molekulska dinamika model Mercedes-Benz NPT ansambel termodinamična integracija mehko-jedrni potencial molecular dynamics Mercedes-Benz model NPT ensemble thermodynamic integration soft-core potential true false false Slovenski jezik Angleški jezik Diplomsko delo/naloga 2025-09-02 10:15:01 2025-09-02 10:15:07 2025-10-03 13:37:42 0000-00-00 00:00:00 2025 0 0 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 25599 251692547 Andolsek_Katja_-_Molekulska_dinamika_solvatacije_nepolarnega_topljenca_v_dvodimenzionalnem_model.pdf Andolsek_Katja_-_Molekulska_dinamika_solvatacije_nepolarnega_topljenca_v_dvodimenzionalnem_model.pdf 1 8EAAA0F6A290BCC62D69923FB1391C86 273e0c9766cc30e9b09109bc5bbb361c5c161a7ef6a30b70d95ac4c404d9da8e cb161d2c-87d4-11f0-9328-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=215207 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0