Monte Carlo simulacije mehkih delcev

Prelog, Jaka (author), Urbič, Tomaž (mentor)

Z izrazom »mehka snov« mislimo na snovi, kot so koloidi, tekoči kristali, surfaktanti, polimeri itd. Lastnosti nekaterih od teh sistemov je mogoče modelirati s pomočjo Gaussovega potenciala. V tem diplomskem delu bomo predstavili rezultate, dobljene po modelu Gaussove sredice (angl. the Gaussian-core model, GCM). V ta namen smo izvedli obsežne Monte Carlo simulacije v kanoničnem (izohorno-izotermnem) – NVT in izotermno-izobarnem – NpT ansamblu ter opravili analizo termodinamičnih in strukturnih lastnosti za posamezni ansambel.

• Language: Slovenian
• Keywords: računalniška simulacija Monte Carlo, mehki delci, model Gaussove sredice, ansambel, termodinamične in strukturne lastnosti
• Work type: Bachelor thesis/paper
• Typology: 2.11 - Undergraduate Thesis
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Year: 2021
• PID: 20.500.12556/RUL-129960
• COBISS.SI-ID: 82765571
• Publication date in RUL: 09.09.2021

Secondary language

• Language: English
• Title: Monte Carlo simulations of soft particles

Abstract

The term »soft substance« refers to substances such as colloids, liquid crystals, surfactants, polymers, etc. The properties of some of these systems can be modelled using the Gaussian potential. In this work, we will present the results obtained according to the Gaussian-core model (GCM). For this purpose, we performed extensive Monte Carlo simulations in the canonical (isochoric-isothermal) – NVT and isothermal-isobaric – NpT ensemble and made an analysis of thermodynamic and structural properties for each ensemble.

• Keywords: Monte Carlo simulations, soft particles, the Gaussian-core model, ensemble, thermodynamic and structural properties