Blar i Institutt for kjemi på tidsskrift "Physical Chemistry, Chemical Physics - PCCP"
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A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon
(Journal article; Peer reviewed, 2015)Thermodynamic equilibrium for adsorption means that the chemical potential of gas and adsorbed phase are equal. A precise knowledge of the chemical potential is, however, often lacking, because the activity coefficient of ... -
Equilibrium properties of the reaction H2=2H by classical molecular dynamics simulations
(Journal article; Peer reviewed, 2014)We have developed a classical molecular dynamics model for the hydrogen dissociation reaction, containing two- and three-particle potentials derived by Kohen, Tully and Stillinger. Two fluid densities were investigated for ... -
Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol
(Journal article; Peer reviewed, 2017)Catalytic decomposition of ethylene glycol on the Pt13 cluster was studied as a model system for hydrogen production from a lignocellulosic material. Ethylene glycol was chosen as a starting material because of two reasons, ... -
Improved lifetime and stability of copper species in hierarchical, copper-incorporated CuSAPO-34 verified by catalytic model reactions
(Peer reviewed; Journal article, 2021)The first successful synthesis of hierarchical CuSAPO-34 (3.9 wt% Cu) is reported using the polymer Pluronic F127 as a mesoporous structure directing agent (SDA). X-Ray absorption spectroscopy (XAS) revealed single site ... -
Insight into the role of excess hydroxide ions in silicate condensation reactions
(Peer reviewed; Journal article, 2023)The formation of silicate oligomers in the early stages is key to zeolite synthesis. The pH and the presence of hydroxide ions are important in regulating the reaction rate and the dominant species in solutions. This paper ... -
Molecular alignment in molecular fluids induced by coupling between density and thermal gradients
(Journal article; Peer reviewed, 2016)We investigate, using non-equilibrium molecular dynamics simulations and theory, the response of molecular fluids confined in slit pores under the influence of a thermal gradient and/or an applied force. The applied force ... -
Multiscale partial charge estimation on graphene for neutral, doped and charged flakes
(Journal article; Peer reviewed, 2018)The minimal-basis iterative stockholder (MBIS) and restrained electrostatic potential (RESP) methods were applied to examine the effects of edges and of nitrogen and boron dopants on the atomic partial charges of neutral ... -
Non-equilibrium thermodynamics as a tool to compute temperature at the catalyst surface
(Journal article; Peer reviewed, 2019)The surface temperature is computed for a heterogeneous catalytic reaction model, namely the oxidation of carbon monoxide on platinum. The surface temperature was found using non-equilibrium thermodynamic theory, a theory ... -
Rare event simulations reveal subtle key steps in aqueous silicate condensation
(Journal article; Peer reviewed, 2017)A replica exchange transition interface sampling (RETIS) study combined with Born-Oppenheimer molecular dynamics (BOMD) is used to investigate the dynamics, thermodynamics and mechanism of the early stages of the silicate ... -
The role of pressure and defects in the wurtzite to rock salt transition in cadmium selenide
(Peer reviewed; Journal article, 2022)Using molecular dynamics and path sampling techniques we investigated the effect of pressure and defects in the wurtzite to rock salt transition in cadmium selenide (CdSe). In the pressure range 2–10 GPa, rate constants ... -
Seeking minimum entropy production for a tree-like flow-field in a fuel cell
(Peer reviewed; Journal article, 2020)Common for tree-shaped, space-filling flow-field plates in polymer electrolyte fuel cells is their ability to distribute reactants uniformly across the membrane area, thereby avoiding excess concentration polarization or ... -
Size and shape effects on the thermodynamic properties of nanoscale volumes of water
(Journal article; Peer reviewed, 2017)Small systems are known to deviate from the classical thermodynamic description, among other things due to their large surface area to volume ratio compared to corresponding big systems. As a consequence, extensive ... -
Strategies for the analysis of the elemental metal fraction of Ir and Ru oxides via XRD, XANES, and EXAFS
(Peer reviewed; Journal article, 2019)Iridium and ruthenium oxide are active electrocatalysts for oxygen evolution. The relation between preparation method, structure, and behavior of mixed oxides of iridium and ruthenium are of interest in order to obtain ... -
Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations
(Journal article, 2014)A detailed density functional study of the Pt atom and the Pt dimer adsorption on a polyaromatic hydrocarbon (PAH) is presented. The preferred adsorption site for a Pt atom is confirmed to be the bridge site. Upon adsorption ... -
The thermal boundary resistance at semiconductor interfaces: a critical appraisal of the Onsager vs. Kapitza formalisms
(Journal article; Peer reviewed, 2018)We critically readdress the definition of thermal boundary resistance at an interface between two semiconductors. By means of atomistic simulations we provide evidence that the widely used Kapitza formalism predicts thermal ... -
Thermo-molecular orientation effects in fluids of dipolar dumbbells
(Journal article, 2014)We use molecular dynamics simulations in applied thermal gradients to study thermomolecular orientation (TMO) of size-asymmetric dipolar dumbbells with different molecular dipole moments. We find that the direction of the ... -
Thermo-osmotic pressure and resistance to mass transport in a vapor-gap membrane
(Peer reviewed; Journal article, 2021)We have investigated the transport of fluid through a vapor-gap membrane. The transport due to a membrane temperature difference was investigated under isobaric as well as non-isobaric conditions. Such a concept is relevant ... -
XAS investigation of silica aerogel supported cobalt rhenium catalysts for ammonia decomposition
(Peer reviewed; Journal article, 2020)The implementation of ammonia as a hydrogen vector relies on the development of active catalysts to release hydrogen on-demand at low temperatures. As an alternative to ruthenium-based catalysts, herein we report the ...