Blar i Fakultet for naturvitenskap (NV) på tidsskrift "Chemical Physics Letters"
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Hill's nano-thermodynamics is equivalent with Gibbs' thermodynamics for surfaces of constant curvatures
(Journal article; Peer reviewed, 2018)We review first how properties of curved surfaces can be studied using Hill’s thermodynamics, also called nano-thermodynamics. We proceed to show for the first time that Hill’s analysis is equivalent to Gibbs analysis for ... -
Properties of transition metal doped cadmium sulfide hexamers and dodecamers
(Journal article; Peer reviewed, 2015)The electronic and geometrical properties of endohedrally and substitutionally doped Cd6S6 and Cd12S12 clusters were analyzed by means of Density Functional Theory. The results are compared to those of ZnS clusters of the ... -
Thermodynamic Characterization Of Two Layers Of CO2 On A Graphite Surface
(Journal article; Peer reviewed, 2014)We find by examination of density profiles that carbon dioxide adsorbs on graphite in two distinct layers. We report the activity coefficient, entropy and enthalpy for CO2 in each layer using a convenient computational ... -
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 ...