Author Archive

Showcasing our Ab Initio Reaction Mechanisms themed collection

Environmental Science: Atmospheres is pleased to highlight the content that makes up our themed collection on ab initio reaction mechanisms. The full collection can be read here. In this blog, Associate Editor Stephen Klippenstein shares his thoughts on this topic and the articles published here:

The chemistry of the atmosphere is incredibly complex, with an enormous number of coupled reactions affecting key aspects of the atmosphere such as the concentration of aerosols. Various proposed responses to the global need for reducing our carbon emissions may dramatically alter emissions into the atmosphere. Quantitative models of the effect of such emissions are urgently needed. Such models rely on ever more detailed and accurate descriptions of a wide variety of elementary reactions. Ab initio studies of reaction mechanisms are a major contributor to the remarkable progress in our understanding of complex atmospheric reaction mechanisms.

This mini collection of articles provides three topical examples of the community efforts to advance our abilities to accurately model reaction mechanisms. The paper by Nguyen and Stanton on “Ab initio rate coefficients for the reaction of OH and H2O2 under troposphere and lower stratosphere conditions” demonstrates the utility of benchmark ab initio kinetics in mapping the rate constants for a simple but important reaction across wide ranges of temperature and pressure. There is an urgent to understand the global warming potentials of the molecules arising from the degradation of hydrofluoroolefins, which are a new class of refrigerants that are rapidly growing in importance. The paper by Watson and Beames on “Bimolecular sinks of Criegee intermediates derived from hydrofluoroolefins – a computational analysis” uses ab initio kinetics to map out a number of the key reaction rates and pathways for this new class of molecules. Highly oxygenated molecules, which are formed from the oxidation of various hydrocarbons, are important precursors to the formation of aerosols. The chemistry involved in the formation of such molecules is poorly understood. The reaction of two RO2 radicals provides one route to molecular growth that is expected to contributed to highly oxygenated molecule formation. The paper by Murphy et al. on “Accretion product formation in the self-reaction of ethene-derived hydroxy peroxy radicals” explores this chemistry in detail for a prototypical atmospheric hydrocarbon radical.

We hope you find these articles interesting. If you would like to contribute work on a similar topic, please feel free to send a proposal to esatmospheres-rsc@rsc.org, where a member of our editorial team will be happy to help.

An interview with Ian C Faloona

We recently spoke to Ian C Faloona, a bio-micrometeorologist at the University of California Davis, about article ‘A conceptual model of northern midlatitude tropospheric ozone’. In the following interview, you can learn more about Ian’s work and his experience publishing open access with our journal.

Tell us about yourself and your publication in Environmental Science: Atmospheres.

 

I am an atmospheric scientist from the University of California Davis, who was trained originally in chemistry but fell under the spell of turbulence in graduate school and has been trying to investigate the most interesting intersections of those fields ever since. Over the last couple of years, two colleagues (DD Parrish and RG Derwent) and I had been working on a somewhat heterodox method of analysing and interpreting background tropospheric ozone in a series of papers. As a result of our continued analyses, we came to believe that the overall behavior of background ozone, at least in the midlatitudes of the Northern Hemisphere (which is home to over 40% of the world’s population), should behave in a relatively simple manner, in stark opposition to the standard way of studying this chemical system, which involves using highly complex computer models. These models attempt to track (and parameterize) all of the known processes of the global atmospheric circulation and atmospheric chemistry, from the millisecond photochemistry of hydroxyl-radical reactions, to the turbulent thermals rising from the sunlit land, to the roiling gyres of continental-scale weather systems.

 

We noted that in the field of geophysical fluid dynamics it is common for researchers to rely on several models of differing complexity to study the manifold, non-linear behavior of the atmosphere’s motion. The estimable theoretician, Isaac Held, has likened such a “hierarchy” of models to those used in the biological sciences, where simpler organisms serve as useful models for understanding more complex organismal behaviors. We noticed that there appears to be a conspicuous absence of this philosophical approach in atmospheric chemistry, so we teamed up with an old friend (C Mims, the lead author), a chemical engineering professional, and developed a relatively minimalist model of tropospheric ozone in the midlatitudes in the spirit of a continuous stirred-tank reactor. In our efforts to develop such a reduced model we attempted to cleave to Einstein’s famous adage that “Everything should be made as simple as possible, but no simpler” (if, in fact, that was ever uttered by the famous physicist.)

 

What do you hope your article can achieve? And who will benefit from it?

 

We hope that our article can help convince the atmospheric chemistry community of the value of such simplified models. We argue that it can be used to build sound intuition about the seasonal, vertical and land-sea patterns of background ozone. We even give two real-world examples of how our model actually helped point to anomalous behavior in observations on a time scale that is hard to do with a full-blown global chemical transport model.

 

I would like to see the proliferation of this type of simplified modeling system to be used in education as well as research, and hope that it helps inoculate the next generations of Earth scientists from the over-reliance on highly complicated models that appear to behave as purely opaque boxes. Too often the overarching aim of contemporary research appears to be showing modeling results that match observations, without necessarily understanding or simulating the physics and chemistry accurately. And too often the built-in assumption is that the core of most modeling deficits lies in the perennial dearth of spatial resolution, which very likely occludes model improvement. We hope that this paper finds an audience who appreciates how fundamental scientific intuition can be cultivated using reduced-complexity models, and that this practice can support future improvements in their higher-complexity cousins.

 

Why did you choose to publish your work in Environmental Science: Atmospheres?

 

We noticed that the work that led us to this project was getting repeatedly criticized over and over again by a similar mentality of reviewers, resistant to looking at the data through the lens of a simplified model. Further, years ago I had experienced some very harsh reviews of my own efforts in proposing to develop a simplified convective-reactive model to a national funding agency. So, we thought it might be better to submit this paper to a different type of journal on a different continent, potentially where the benefits of our simplified approach might be more appreciated.

 

Environmental Science: Atmospheres appealed to us for several reasons. First, we felt that the potential for a transparent peer review process is vitally important for advancing the conversation and debate about scientific ideas, especially those that are divergent from the mainstream. I was also attracted to the journal’s sincere dedication to publishing cross-disciplinary research, and I have admired that spirit as embodied in the editor-in-chief, Neil Donahue, for many years.

 

How was your experience publishing in our journal?

 

It was very easy and welcoming, and we even got to make a cover image to accompany our paper.

 

How do you feel about open access publishing? Have you published open access before?

 

It is absolutely the only way to proceed. It should have been the standard long ago. It makes no sense for publicly funded research to not be completely accessible by the public. Sometimes working with colleagues who are consultants or at small companies, and seeing the difficulty they have in accessing the scientific literature, is just appalling. I believe strongly in free higher education as well as free access to the fruits of all human research.

 

Environmental Science: Atmospheres is a gold open access journal, so Ian’s article, like all of our publications, is freely available for you to read. Discover Environmental Science: Atmospheres

 

Are you looking to publish your fundamental or applied atmospheric research open access? Find out how you can get started with our journal. Submit your research

Research Infographic: Ferrihydrite: An Excellent Ice Nucleation Particle

We are pleased to present this research infographic explaining the importance of ice formation in the atmosphere. An article on this topic was published in Issue 3 of Environmental Science: Atmospheres, where it can be read in full: Ice nucleation imaged with X-ray spectro-microscopy.

The paper describes a new X-ray technique that can be used to probe and monitor individual ice nucleation particles, around which larger ice crystals can form. The technique allows the authors to identify distinct components within the particle, such as minerals and organic compounds and brings new understanding  and more accurate prediction of ice nucleation and cloud formation.

Peter A. Alpert, Anthony Boucly, Shuo Yang, Huanyu Yang, Kevin Kilchhofer, Zhaochu Luo, Celestino Padeste, Simone Finizio, Markus Ammann and Benjamin Watts, Environ. Sci.: Atmos., 2022, 2, 335-351

Research Infographic- Breathe Easy: Indoor Transport and Mitigation of PM2.5

We are pleased to share this infographic explaining the sources and methods of mitigating the effects of particulate matter in indoor domestic environments. An article on this topic was published in Issue 4 of Environmental Science: Atmospheres, where it can be read in full: Assessment of PM2.5 concentrations, transport, and mitigation in indoor environments using low-cost air quality monitors and a portable air cleaner.

Key findings showed that low-cost air quality monitors performed well when monitoring background air quality, but could sometimes overestimate particulate matter content when a source was actively emitting it. Depending on the layout of the home and whether doors were kept closed, particulate matter from cooking could travel from the kitchen to the bedroom in 0-45 mins, but was 30% lower in concentration when it arrived. Filtration methods to remove particulate matter proved more effective when placed closer to the source of emission.

Sumit Sankhyan, Julia K. Witteman, Steven Coyan, Sameer Patel and Marina E. Vance, Environ. Sci.: Atmos., 2022, 2, 647-658

Research Infographic- Satellites: A New Tool in Detecting Methane Emissions

We are pleased to share this infographic on the use of satellites to detect and monitor methane emissions. A review on this topic was published in Issue 1 of Environmental Science: Atmospheres and can be read in full at Methane detection and quantification in the upstream oil and gas sector: the role of satellites in emissions detection, reconciling and reporting.

Jasmin Cooper, Luke Dubey and Adam Hawkes, Environ. Sci.: Atmos., 2022, 2, 9-23

Research Infographic- How Aerosols and Brown Carbon Interact with Light

We are pleased to share this infographic on how brown carbon interacts with light. The study, which focuses on Mexico City, was published in Issue 3 of Environmental Science: Atmospheres, and can be read in full at: Aerosol optical properties and brown carbon in Mexico City

Armando Retama, Mariana Ramos-Cerón, Olivia Rivera-Hernández, George Allen and Erik Velasco, Environ. Sci.: Atmos., 2022, 2, 315-334

 

Research Infographic- Investigating Nanoparticles Emission in OME-fueled Engines

We are excited to share this infographic on the emission of nanoparticles from engines. This work was published in Issue 2 of Environmental Science: Atmospheres and can be read in full at: Particle emissions of a heavy-duty engine fueled with polyoxymethylene dimethyl ethers (OME)

Alexander D. Gelner, Dieter Rothe, Carsten Kykal, Martin Irwin, Alessandro Sommer, Christian Pastoetter, Martin Härtl, Malte Jaensch and Georg Wachtmeister, Environ. Sci.: Atmos., 2022, 2, 291-304

Research Infographic- Influence of Weather Conditions and Aerosol Properties on COVID-19 Contamination Rates

We are excited to share this new infographic on how weather can affect the spread of COVID-19. The work was published in Issue 1 of Environmental Science: Atmospheres. The article is Open Access and can be read at Speech-generated aerosol settling times and viral viability can improve COVID-19 transmission prediction

Alan Y. Gu, Yanzhe Zhu, Jing Li and Michael R. Hoffmann, Environ. Sci.: Atmos., 2022, 2, 34-45