20.500.12556/RUL-166398 Integral equation theory study of the two dimensional SRSS model The integral equation theory of liquids was used to study anomalies in the purely repulsive core-softened 2-dimensional system. The thermodynamics and structure was assessed and anomalous regions determined. In the model, the particles are repelling each other through an isotropic core-softened potential with two characteristics lengths. The first is a hard core with one diameter and the second a soft corona at larger distance. Integral equation theory, based on the Ornstein–Zernike equation, is a fast method to study phase diagrams and thermodynamics. Beside the Ornstein–Zernike that connects total and director correlation functions another relations is needed called closure relation which cannot be obtained in an exact form and it is always some approximation. Various approximations exist with each of its own advantages and disadvantages. In this work we extensively tested hyper-netted chain, Percus–Yevick, Kovalenko–Hirata, Rogers–Young, modified Verlet and soft mean spherical closure. Convergence domain was established for each closure. Rogers–Young Verlet closure gave best results for this model where it converges. integral equation liquids 2-dimensional systems structure thermodynamics integralna enačba tekočine 2D sistemi struktura termodinamika true false true Angleški jezik Slovenski jezik Članek v reviji 2025-01-10 09:07:29 2025-01-10 09:07:30 2025-01-11 04:01:41 0000-00-00 00:00:00 2025 0 0 13 str. Vol. 1244, art. 115036 Feb. 2025 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.27 2210-271X 10.1016/j.comptc.2024.115036 221512451 1-s2.0-S2210271X24005759-main.pdf 1-s2.0-S2210271X24005759-main.pdf 1 1B881A2B0D8E457202814BA2DCA970F3 16ad85426c4b94ae6887b12b2ec3c3b07323754726e1796b08f0bc18c488bc2b 81fae18a-cf29-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=197992 https://www.sciencedirect.com/science/article/pii/S2210271X24005759 1 36cf7543-cf29-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=197990 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0