Particle formation and surface processes on atmospheric aerosols: A review of applied quantum chemical calculations
Year: 2020
Type: article
Abstract: Aerosols significantly influence atmospheric processes such as cloud nucleation, heterogeneous chemistry, and heavy‐metal transport in the troposphere. The chemical and physical complexity of atmospheric aerosols results in large uncertainties in their climate and health effects. In this article, we review recent advances in scientific understanding of aerosol processes achieved by the application of quantum chemical calculations. In particular, we emphasize recent work in two areas: new particle formation and heterogeneous processes. Details in quantum chemical methods are provided, elaborating on computational models for prenucleation, secondary organic aerosol formation, and aerosol interface phenomena. Modeling of relative humidity effects, aerosol surfaces, and chemical kinetics of reaction pathways is discussed. Because of their relevance, quantum chemical calculations and field and laboratory experiments are compared. In addition to describing the atmospheric relevance of the computational models, this article also presents future challenges in quantum chemical calculations applied to aerosols.
DOI: 10.1002/qua.26350
Institutions: Skidmore College, Furman University
Language: English
Subfield: Atmospheric Science
Field: Earth and Planetary Sciences
Domain: Physical Sciences
SDG: Climate action
Open Access status: bronze
Awards: G1303824455, G2077237829, G2264439863, MRI: Acquisition of High Performance Computers for the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY), RUI: Thermodynamics of Nucleation: From Water to Atmospheric Aerosols, MRI: Acquisition of a Field Emission Scanning Electron Microscope and Energy Dispersive Spectrometry Attachment for High Resolution Imaging at Skidmore College, G3892351006, G4887554352, MRI: Addition of High Performance Computers for the Molecular Education and Research Consortium in Undergraduate Computational ChemistRY (MERCURY), G6232394199, G726907208, NSF Center for Aerosol Impacts on Chemistry of the Environment, G74394477, G832884196, RUI: Thermodynamics of Nucleation: Atmospheric Aerosols from Acids, Bases, and Peptides, G8613421693
OpenAlex ID: W3037043270