diplomsko delo
Tine Vravnik (Author), Igor Plazl (Mentor)

Abstract

V veliko primerih sodobnega opisovanja kemijskih reakcij postane število spremenljivk pri izračunih preveliko in je za pridobitev rešitev potrebno uporabiti numerične simulacijske metode. Ena izmed takšnih metod je tudi molekulska dinamika, ki se lahko na osnovi Newtonovih enačb gibanja uspešno uporablja za analizo in napovedovanje kemijskih in fizikalnih procesov, ki nastopajo pri kemijskih reakcijah. Predstavljene bodo teoretične osnove, ki jih je potrebno upoštevati pri numerični analizi kot tudi poenostavitve, ki močno zmanjšajo čas računanja in nemoteno delovanje algoritmov molekulske dinamike. Prav tako bodo predstavljeni izzivi in problemi s katerimi se soočajo raziskovalci na področju modeliranja kemijskih reakcij in nekaj primerov študije z molekulsko dinamiko.

Keywords

kemijske reakcije;modeliranje kemijskih reakcij;molekulske interakcije;klasična molekulska dinamika;Ab Initio molekulska dinamika;algoritem molekulske dinamike;mikroskopska analiza;diplomska dela;

Data

Language: Slovenian
Year of publishing:
Typology: 2.11 - Undergraduate Thesis
Organization: UL FKKT - Faculty of Chemistry and Chemical Technology
Publisher: [T. Vravnik]
UDC: 66:544.272(043.2)
COBISS: 22032899 Link will open in a new window
Views: 581
Downloads: 174
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Other data

Secondary language: English
Secondary title: Chemical reaction modelling by molecular dynamics
Secondary abstract: In many cases of modern chemical reactionsdescriptions, the number of variables in calculations becomes too large and numerical simulation methods are required to obtain solutions. One of such methods is molecular dynamics, based on Newton's equations of motion, and can be successfully used to analyze and predict chemical and physical processes involved in chemical reactions. Theoretical basics will be presented as well as simplifications that greatly reduce the computation time and smooth operation of molecular dynamics algorithms. The challenges and problems faced by researchers in the field of chemical reaction modelling and some examples of molecular dynamics studies will also be presented.
Secondary keywords: chemical reactions;classical molecular dynamics;Ab Initio molecular dynamics;microscopic analysis;
Type (COBISS): Bachelor thesis/paper
Study programme: 1000372
Thesis comment: Univ. v Ljubljani, Fak. za kemijo in kemijsko tehnologijo
Pages: 25 str.
ID: 11890314