Although experimental methods can be used to obtain the quantitative kinetics of atmospheric reactions, experimental data are often limited to a narrow temperature range. The reaction of SO3 with water vapor is important for elucidating the formation of sulfuric acid in the atmosphere; however, the kinetics is uncertain at low temperatures. Here, we calculate rate constants for reactions of sulfur trioxide with two water molecules. We consider two mechanisms: the SO3···H2O + H2O reaction and the SO3 + (H2O)2 reaction. We find that beyond-CCSD(T) contributions to the barrier heights are very large, and multidimensional tunneling, unusually large anharmonicity of high-frequency modes, and torsional anharmonicity are important for obtaining quantitative kinetics. We find that at lower temperatures, the formation of the termolecular precursor complexes, which is often neglected, is rate-limiting compared to passage through the tight transition states. Our calculations show that the SO3···H2O + H2O mechanism is more important than the SO3 + (H2O)2 mechanism at 5-50 km altitudes. We find that the rate ratio between SO3···H2O + H2O and SO3 + (H2O)2 is greater than 20 at altitudes between 10 and 35 km, where the concentration of SO3 is very high. 

Kinetics of Sulfur Trioxide Reaction with Water Vapor to Form Atmospheric Sulfuric Acid.

Tungsten (W) can be used in plasma-facing components in a fusion reactor because of its excellent radiation resistance. Some studies have found that nanocrystalline metals with a high density of grain boundary show a higher ability to resist radiation damage compared to conventional coarse-grained materials. However, the interaction mechanism between grain boundary and defect is still unclear. In the present study, molecular dynamics simulations were carried out to explore the difference of defect evolution in single-crystal and bicrystal W, while the effects of temperature and the energy of the primary knocked atom (PKA) were taken into account. The irradiation process was simulated at the temperature range of 300 to 1500 K, and the PKA energy varied from 1 to 15 keV. The results show that the generation of defects is more sensitive to the energy of PKA than temperature; the number of defects increases at the thermal spike stage with the increase of the PKA energy, but the correlation with temperature is not strong. The presence of the grain boundary prevented the recombination of interstitial atoms and vacancies during the collision cascades, and the vacancies were more likely to form large clusters than interstitial atoms in the bicrystal models. This can be ascribed to the strong segregation tendency of the interstitial atoms to grain boundaries. The simulations provide useful information for understanding the role of grain boundaries in the evolution of irradiated structural defects.

/pdf/the-evolution-of-structural-defects-under-irradiation-in-w-1jdxg1dq.pdf

The Evolution of Structural Defects under Irradiation in W by Molecular Dynamics Simulation

Molecular dynamics simulations in semiconductor material processing: A comprehensive review

Using the object kinetic Monte Carlo (OKMC) method and the sink strength model, we systematically investigated the influence of the initial microstructure and temperature on the aggregation, migration, removal, and resulting size distribution of defects emerging in tungsten (W) under neutron irradiation. It is found that the probability of defect absorption at grain boundaries is generally higher than that at dislocations. This suggests that the grain size (2 ∼ 20 μm) has a stronger effect on the evolution of irradiation defects compared to dislocation density (1010 m−2 ∼ 1013 m−2). As the grain size increases, the number of residual defects decreases but the size distribution of vacancies is basically unchanged. Besides initial microstructure, the evolution of radiation damage also depends on the irradiation temperature. The increase in temperature induces an initial increase in the number density of voids, and then followed by subsequent decreases, corresponding to the peak density at 800-1000 K. Furthermore, the defect evolution in irradiated W with different initial microstructures and temperatures is simulated, and the calculated results are compared with recent experiments. These results help us to understand the role of the initial microstructure of the material in the evolution of the irradiation defects. 

Initial microstructure and temperature dependence of irradiation defects evolution in tungsten

The reaction mechanism of SO3 with the multifunctional compound ethanolamine and its atmospheric implications.

Hydrolysis of SO3 in Small Clusters of Sulfuric Acid: Mechanistic and Kinetic Study

Microstructure and hardness evolution induced by annealing of ion irradiated LiTaO3

Construction Course Ideology and Politics Knowledge Chains in Inorganic Element Chemistry

Diffusion-assisted growth of periodic patterns on metal surfaces

Displacement cascades database from molecular dynamic simulations in tungsten

Handle everyday research tasks with reliable, citation-backed results

Your personal Research Agent to handle research tasks with citation-backed results

Popular Tasks used by Researchers

How can I help with your research?

Meet SciSpace

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Ning Gao

Author Tools

Chat about Author