Simulacija molekulske dinamike za sistem delcev s potencialom z več karakterističnimi dolžinami

Rutar, Rok (author), Urbič, Tomaž (mentor)

Z računalniškimi simulacijami sem obravnaval dvodimenzionalni sistem delcev s parskim potencialom z več karakterističnimi dolžinami. V nalogi sem uporabil metodo molekulske dinamike v izohorno-izotermnem – NVT in pa izobarno-izotermnem – NPT ansamblu. Parski potencial so sestavljali 3 členi, ki so ustrezali Fermi-Diracovi distribuciji, in pa dodaten eksponenten člen. Vsi so sferično simetrični. Potencial so predlagali M. A. A. Barbosa, E. Salcedo in M. C. Barbosa za napoved eno- in tridimenzionalnega sistema z več kritičnimi točkami, ki bi ločile med plinsko fazo in različnimi tekočimi fazami različnih gostot. V tej nalogi sem simuliral obnašanje dvodimenzionalnega sistema s sorodnim potencialom.

• Language: Slovenian
• Keywords: molekulska dinamika, računalniške simulacije, sferično simetrični potencial, anomalni sistem
• Work type: Bachelor thesis/paper
• Typology: 2.11 - Undergraduate Thesis
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Year: 2023
• PID: 20.500.12556/RUL-149530
• COBISS.SI-ID: 164127235
• Publication date in RUL: 07.09.2023

Secondary language

• Language: English
• Title: Molecular Dynamics Simulations for a System of Particles with a Multiple Characteristic Length Potential

Abstract

I simulated a twodimensional system of particles with a pair potential with multiple characteristic lengths. I used molecular dynamics for an isochoric-isothermal system – NVT and for an isobaric-isothermal system – NPT. The intermolecular potential was made up of 3 functions like the Fermi-Dirac distribution function and of 1 exponential function. The interaction depends only on the distance between the particles. It was proposed by M. A. A. Barbosa, E. Salcedo and M. C. Barbosa to evaluate a onedimensional and a threedimensional sistem with multiple critical points that would separate a gaseous and different liquid phases. I used their proposed potential to simulate a twodimensional system.

• Keywords: molecular dynamics, computer simuations, potential with spherical symmetry, anomalous sistem