0000000000640198

AUTHOR

Jake Wilson

showing 4 related works from this author

Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks

2018

Different force fields for the graphene–CH4 system are proposed including pseudo-atom and full atomistic models. Furthermore, different charge schemes are tested to evaluate the electrostatic interaction for the CH4 dimer. The interaction parameters are optimized by fitting to interaction energies at the DFT level, which were themselves benchmarked against CCSD(T) calculations. The potentials obtained with both the pseudo-atom and full atomistic approaches describe accurately enough the average interaction in the methane dimer as well as in the graphene–methane system. Moreover, the atom–atom potentials also correctly provide the energies associated with different orientations of the molecu…

CCSD calculationsPotential modelsUNESCO::QUÍMICADimerGeneral Physics and AstronomyThermodynamics02 engineering and technology010402 general chemistry:QUÍMICA [UNESCO]7. Clean energy01 natural sciencesStability (probability)MethaneCCSD calculations Potential models methane adsorptionlaw.inventionchemistry.chemical_compoundlawPhysics::Atomic and Molecular ClustersMoleculePhysics::Chemical PhysicsPhysical and Theoretical ChemistryBond energymethane adsorptionCondensed Matter::Quantum GasesPhysicsGrapheneCharge (physics)Interaction energy021001 nanoscience & nanotechnology0104 chemical scienceschemistry0210 nano-technologyPhysical Chemistry Chemical Physics
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Antioxidant activity of cerium dioxide nanoparticles and nanorods in scavenging hydroxyl radicals

2019

Cerium oxide nanoparticles (CeNPs) have been shown to exhibit antioxidant capabilities, but their efficiency in scavenging reactive oxygen species (ROS) and the underlying mechanisms are not yet well understood. In this study, cerium dioxide nanoparticles (CeNPs) and nanorods (CeNRs) were found to exhibit much stronger scavenging activity than ·OH generation in phosphate buffered saline (PBS) and surrogate lung fluid (SLF). The larger surface area and higher defect density of CeNRs may lead to higher ·OH scavenging activity than for CeNPs. These insights are important to understand the redox activity of cerium nanomaterials and provide clues to the role of CeNPs in biological and environmen…

chemistry.chemical_classificationCerium oxideReactive oxygen speciesAntioxidantGeneral Chemical EngineeringRadicalmedicine.medical_treatmentNanoparticlechemistry.chemical_elementmacromolecular substances02 engineering and technologyGeneral Chemistry010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences0104 chemical sciencesNanomaterialsCeriumchemistrymedicine0210 nano-technologyScavengingNuclear chemistryRSC Advances
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Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations

2018

The interaction of CO with graphene was studied at different theoretical levels. Quantum-mechanical calculations on finite graphene models with the use of coronene for coupled cluster calculations and circumcoronene for B97D calculations showed that there was no preferential site for adsorption and that the most important factor was the orientation of CO relative to graphene. The parallel orientation was preferred, with binding energies around 9 kJ mol-1 at the CCSD(T) and B97D levels, which was in good agreement with experimental findings. From a large number of CO-circumcoronene and CO-CO interactions, computed at different distances and randomly generated orientations, parameters were fi…

Materials scienceBinding energy02 engineering and technologyMolecular dynamics010402 general chemistry01 natural scienceslaw.inventionMolecular dynamicschemistry.chemical_compoundAdsorptionlawAtomic and Molecular PhysicsAdsorption; Density functional calculations; Graphene; Interaction energies; Molecular dynamics; Atomic and Molecular Physics and Optics; Physical and Theoretical ChemistryInteraction energiesPhysical and Theoretical ChemistryCanonical ensembleGraphene021001 nanoscience & nanotechnologyAtomic and Molecular Physics and OpticsCoronene0104 chemical sciencesDensity functional calculationsCoupled clusterchemistryChemical physicsIntramolecular forceAdsorptionGrapheneand Optics0210 nano-technologyChemPhysChem
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Reactive species formed upon interaction of water with fine particulate matter from remote forest and polluted urban air

2020

Interaction of water with fine particulate matter leads to the formation of reactive species (RS) that may influence the aging, properties, and health effects of atmospheric aerosols. In this study, we explore the RS yields of fine PM from remote forest (Hyytiälä, Finland) and polluted urban air (Mainz, Germany and Beijing, China) and relate these yields to different chemical constituents and reaction mechanisms. Ultrahigh-resolution mass spectrometry was used to characterize organic aerosol composition, electron paramagnetic resonance (EPR) spectroscopy with a spin-trapping technique was used to determine the concentrations •OH, O2•−, and carbon- or oxygen-centered organic radicals, …

Reaction mechanism010504 meteorology & atmospheric sciencesFine particulateRadicalchemistry.chemical_element010501 environmental sciencesMass spectrometry01 natural scienceslaw.inventionchemistry13. Climate actionlawEnvironmental chemistry11. SustainabilityEnvironmental scienceAerosol compositionSpectroscopyElectron paramagnetic resonanceCarbon0105 earth and related environmental sciences
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