2023
Binding and Orientation of Carbamate Pesticides on Silica Surfaces
Bromley L, Videla P, Cartagena-Brigantty J, Batista V, Velarde L. Binding and Orientation of Carbamate Pesticides on Silica Surfaces. The Journal Of Physical Chemistry C 2023, 127: 8399-8410. DOI: 10.1021/acs.jpcc.3c02312.Peer-Reviewed Original ResearchSilica surfaceCarbamate pesticidesVibrational sum frequency generation spectroscopySum frequency generation spectroscopyHydrogen-bonding interactionsFrequency generation spectroscopyHydrophilic silica surfaceAdsorption of carbarylCharacterization of interactionsAerosol interfacesSurface silanolsGeneration spectroscopyCarbaryl moleculeSurface water contaminantsCarbamate groupSilica/air interfaceWater contaminantsAromatic ringPotential degradation mechanismsEnvironmental relevanceDegradation mechanismSpecific interactionsMineral particlesAtomistic simulationsPesticides
2016
Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of α‑Pinene on Silica
Ho J, Psciuk B, Chase H, Rudshteyn B, Upshur M, Fu L, Thomson R, Wang H, Geiger F, Batista V. Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of α‑Pinene on Silica. The Journal Of Physical Chemistry C 2016, 120: 12578-12589. DOI: 10.1021/acs.jpcc.6b03158.Peer-Reviewed Original ResearchMolecular dynamics simulationsΑ-pineneSum frequency generation spectroscopyDynamics simulationsHeterogeneous catalytic pathwayClassical molecular dynamics simulationsSum Frequency Generation StudyFrequency generation spectroscopyVan der Waals contactsFour-membered ringVibrational sum frequency generation studyAdsorption modePrimary oxidantSilica surfaceStrained hydrocarbonsCatalytic pathwayFine chemicalsAdsorption statesGeneration spectroscopyVibrational spectraMethylene groupWaals contactsVapor interfaceVibrational modesRotational diffusion constants