20.500.12556/RUL-143364 Rose water in random porous media associative replica Ornstein-Zernike theory study The properties of water are vastly affected by its local environment or in other words the system in which water is present. There are many systems in which water is confined in pores of different sizes and shapes. We studied the system in which porous media consisted of quenched Lennard-Jones disks and water modelled as rose water which was allowed to move inside pores. Associative replica Ornstein–Zernike theory was used to calculate the properties of the system. The accuracy of the theory under different conditions was tested against Monte Carlo simulations. The advantage of the theory is that it is magnitudes faster than computer simulations. From pair distribution functions calculated with the theory, the effects of different conditions on the structure of the system was investigated. We also studied how different conditions such as fluid temperature, fluid density, matrix density and matrix particle size affect a fraction of bonded molecules, excess internal energy and isothermal compressibility. replica rose water integral equation theory Monte Carlo voda lastnosti vode porozni medij Monte Carlo simulacije true false true Angleški jezik Slovenski jezik Članek v reviji 2022-12-16 13:40:32 2022-12-16 13:40:32 2023-01-20 03:37:34 0000-00-00 00:00:00 2022 0 0 12 str. pt. A, art. 120682 Vol. 368 2022 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.27 0167-7322 10.1016/j.molliq.2022.120682 128026883 1-s2.0-S0167732222022218-main.pdf 1-s2.0-S0167732222022218-main.pdf 1 928761ECC6A471A0056C0ADE623040FB a249707194ee9b8df4be480c41729be246712022ff543d93bd9fe962706cfed0 e815985b-7d3f-11ed-9c94-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=165013 https://www.sciencedirect.com/science/article/pii/S0167732222022218 1 a75214ef-7d3e-11ed-9c94-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=165012 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0