Browsing Institutt for kjemi by Author "Eriksen, Nora Meling"
Now showing items 1-2 of 2
-
A thermodynamic study of the hydrogen dissociation by the Small System Method and the reactive force field ReaxFF
Eriksen, Nora Meling (Master thesis, 2016)The aim of this thesis was to study the reaction 2H=H2 using the reactive interaction potential ReaxFF. This was done by performing a thermodynamic study, using the ReaxFF and the Small System Method (SSM). The results ... -
Thermodynamic Properties of Hydrogen Dissociation Reaction from the Small System Method and Reactive Force Field ReaxFF
Trinh, Thuat; Eriksen, Nora Meling; Bedeaux, Dick; Kjelstrup, Signe (Journal article, 2017)We present thermodynamic properties of the H2 dissociation reaction by means of the Small System Method (SSM) using Reactive Force Field (ReaxFF) simulations. Thermodynamic correction factors, partial molar enthalpies and ...