20.500.12556/RUL-171783 Lastnosti vode v bližini ravnih sten Properties of water near straight walls Voda ob faznih mejah spremeni svoje obnašanje in tudi vpliv na topljence. V tem magistrskem delu sem ob modelni gladki steni preučeval spremembo gostotnih profilov, preferenčne orientacije in dielektričnost vode ter spremembe interakcij, induciranih s topilom. V ta namen sem uporabil lasten program za simulacijo molekulske dinamike ob modelni steni. S primerjavo izračunanih lastnosti vode z obstoječimi podatki sem ugotovil, da uporabljena modelna gladka stena, ustreza nekaterim realnim faznim mejam, kot so npr. diamantna površina. Pokazal sem tudi, da lahko stena močno vpliva na interakcije, inducirane s topilom. Z rezultati simulacij pokažem, kako stena vpliva na strukturo vode okoli topljencev, in to strukturo povežem s potencialnimi krivuljami interakcij. Te interakcije, ki se delijo na hidrofobne in hidrofilne, se pogosto uporabljajo kot modelna razlaga sil, ki vodijo zvijanje proteinov. Z rezultati simulacij pokažem, da je prisotnost sten pomembna pri takšni uporabi in predstavim interpretacijo rezultatov pri razlagi denaturacije proteinov. Water changes its properties near phase boundaries and changes its effects on solutes. In this work I therefore studied the change in density, orientation profiles and dielectric properties of water near model flat walls; and the change in solvent-induced interactions. For this purpose, I developed a program for molecular dynamics simulation near a model wall. By comparing calculated water properties with existing data, I show that our model wall fits well with some realistic potentials, such as a diamond surface. I also show that a wall can significantly affect solvent induced interactions. With simulation results I show how a wall affects the structure of water around solutes and connect this structure with potential curves of this interaction. These interactions, separated into hydrophobic and hydrophilic, are often used as qualitative explanation of forces involved in protein folding. With our results, I show a wall potential is important to this use and present an interpretation of our results in an explanation of protein denaturation. fazne meje gladka stena hidrofobne interakcije hidrofilne interakcije phase boundary flat wall hydrophobic interaction hydrophilic interaction true false false Slovenski jezik Angleški jezik Magistrsko delo/naloga 2025-09-02 13:30:01 2025-09-02 13:30:10 2025-10-10 08:58:25 0000-00-00 00:00:00 2025 0 0 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 25539 252620547 Flajsar_Nejc_-_Lastnosti_vode_v_blizini_ravnih_sten.pdf Flajsar_Nejc_-_Lastnosti_vode_v_blizini_ravnih_sten.pdf 1 D83E51CB3DDCC51DE4897B6DCF7D99F1 b61e579c0f354e0940f5bafb39114a5df050bf2ddd4512599ae4705c3f481428 0b4ea116-87f0-11f0-9328-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=215251 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0