Browsing Fakultet for ingeniørvitenskap (IV) by Journals "Chemical Physics Letters"
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Predicting Mechanical Response of Crosslinked Epoxy using ReaxFF
(Journal article; Peer reviewed, 2014)The development of improved epoxy resins can be greatly facilitated using molecular dynamics (MD) techniques. Because molecular-level failure events can play a significant role in epoxy mechanical behavior, the reactive ... -
Thermodynamic Properties of Hydrogen Dissociation Reaction from the Small System Method and Reactive Force Field ReaxFF
(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 ...