Integral equation theory study of the two dimensional SRSS model

Turk, Matevž (avtor), Urbič, Tomaž (avtor)

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.

• Jezik: Angleški jezik
• Ključne besede: integral equation, liquids, 2-dimensional systems, structure, thermodynamics
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FKKT - Fakulteta za kemijo in kemijsko tehnologijo
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2025
• Št. strani: 13 str.
• Številčenje: Vol. 1244, art. 115036
• PID: 20.500.12556/RUL-166398
• UDK: 544.27
• ISSN pri članku: 2210-271X
• DOI: 10.1016/j.comptc.2024.115036
• COBISS.SI-ID: 221512451
• Datum objave v RUL: 10.01.2025

Gradivo je del revije

• Naslov: Computational and theoretical chemistry
• Založnik: Elsevier
• ISSN: 2210-271X
• COBISS.SI-ID: 4840474

Licence

• Licenca: CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by/4.0/deed.sl
• Opis: To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: integralna enačba, tekočine, 2D sistemi, struktura, termodinamika