Coarse-Grain Modellering af Cumene i RUMD

Christian Kjeldbjerg Kristensen & Jesper Rye Olsen

Studenteropgave: Fagmodulprojekt

Abstrakt

In this project a coarse-grain model of cumene is constructed. A simulation of the molecular dynamics of the model is conducted in RUMD, with a Lennard-Jones potential as the potential function. It is shown that the coarse-grain model is a good fit to the experimental data if the Lennard-Jones exponents 9 and 5 is used, while the and σ for the Lennard-Jones sphere representing the benzene-ring are respectively 6.4789 Å and 1170 kJ/mol. Furthermore it is shown that the model-liquid is a strongly correlating liquid with an average γ equal to 5.06

UddannelserFysik, (Bachelor/kandidatuddannelse) Bachelor
SprogDansk
Udgivelsesdato2016
Antal sider42
VejledereThomas Schrøder

Emneord

  • Cumene
  • Roskilde simpel
  • RUMD
  • stærkt korrelerende
  • #3£
  • Coarse-Grain modelling
  • Molecular dynamics
  • density-scaling
  • Lennard-Jones
  • Jonesy
  • Jonas brothers
  • isopropylbenzen
  • Bajer