We have located links that may give you full text access.
Elucidating ozonation mechanisms of organic micropollutants based on DFT calculations: Taking sulfamethoxazole as a case.
Environmental Pollution 2017 January
Ozonation is widely used in wastewater treatment plants to remove diverse organic micropollutants. As molecular structures of organic micropollutants contain multiple ozone-preferred reaction sites, and moreover intermediate products can react with ozone again, ozonation mechanism is complex. A fast increasing number of organic micropollutants and a great demand of ecological risk assessments call for an in silico method to provide insights into the ozonation mechanism of organic micropollutants. Here, an in silico model was developed to unveil ozonation mechanisms of organic micropollutants. Sulfamethoxazole was taken as a case. The model enumerates elementary reactions following well-accepted ozonation patterns and secondary transformation reactions established for intermediates by experiments. Density functional theory (DFT) calculations were employed for evaluating thermodynamic feasibilities of reaction pathways. By calculating Gibbs free energies, ozonation products of SMX were predicted. The predicted products are consistent with those detected in experiments. This method is advanced in revealing all possible reaction pathways including minor pathways that produce toxic byproducts but are difficult to be observed by experiments. Accordingly, water treatment engineers can setup necessary treatment technology to ensure water safety.
Full text links
Related Resources
Trending Papers
Heart failure with preserved ejection fraction: diagnosis, risk assessment, and treatment.Clinical Research in Cardiology : Official Journal of the German Cardiac Society 2024 April 12
Proximal versus distal diuretics in congestive heart failure.Nephrology, Dialysis, Transplantation 2024 Februrary 30
World Health Organization and International Consensus Classification of eosinophilic disorders: 2024 update on diagnosis, risk stratification, and management.American Journal of Hematology 2024 March 30
Efficacy and safety of pharmacotherapy in chronic insomnia: A review of clinical guidelines and case reports.Mental Health Clinician 2023 October
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app
All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.
By using this service, you agree to our terms of use and privacy policy.
Your Privacy Choices
You can now claim free CME credits for this literature searchClaim now
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app