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

diplomsko delo

Rok Rutar (Author), Tomaž Urbič (Mentor)

Abstract

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.

Keywords

računalniške simulacije;sferično simetrični potencial;anomalni sistemi;termodinamske količine;diplomska dela;

Data

Language:	Slovenian
Year of publishing:	2023
Typology:	2.11 - Undergraduate Thesis
Organization:	UL FKKT - Faculty of Chemistry and Chemical Technology
Publisher:	[R. Rutar]
UDC:	544.272(043.2)
COBISS:	164127235
Views:	16
Downloads:	8
Average score:	0 (0 votes)
Metadata:

Other data

Secondary language:	English
Secondary title:	Molecular Dynamics Simulations for a System of Particles with a Multiple Characteristic Length Potential
Secondary 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.
Secondary keywords:	molecular dynamics;computer simulations;potential with spherical symmetry;anomalous system;Molekularna dinamika;Termodinamika;Univerzitetna in visokošolska dela;
Type (COBISS):	Bachelor thesis/paper
Study programme:	1000373
Embargo end date (OpenAIRE):	1970-01-01
Thesis comment:	Univ. v Ljubljani, Fak. za kemijo in kemijsko tehnologijo, UNI Kemija
Pages:	45 str.
ID:	19908969