Click here to sign in with or
Forget Password?
Learn more
share this!
Share
Twit
Share
Email
July 9, 2024
This article has been reviewed according to Science X’s editorial process and policies. Editors have highlighted the following attributes while ensuring the content’s credibility:
fact-checked
trusted source
proofread
by Stephanie Seay, Oak Ridge National Laboratory
Oak Ridge National Laboratory scientists have developed a method leveraging artificial intelligence to accelerate the identification of environmentally friendly solvents for industrial carbon capture, biomass processing, rechargeable batteries and other applications. The paper is published in the Journal of Chemical Theory and Computation.
The research targets a class of solvents known for being nontoxic, biodegradable, highly stable, cost-effective, and reusable.
The scientists developed a method to predict solvent viscosity—a key property impacting performance for industrial applications. They compiled nearly 5,000 data points on 672 solvents, evaluated quantum chemical features that guide solvent molecular interactions, and deployed an algorithm called categorical boosting to quickly parse the data and determine the best candidates.
“We reduced computational time and complexity with our approach, while still incorporating all possible molecular interactions,” said ORNL’s Mohan Mood.
ORNL’s Michelle Kidder said, “Interpretable machine learning helps us to design solvents with desired properties for carbon capture by reducing experimental time and cost in the laboratory.”
More information: Mood Mohan et al, Accurate Machine Learning for Predicting the Viscosities of Deep Eutectic Solvents, Journal of Chemical Theory and Computation (2024). DOI: 10.1021/acs.jctc.3c01163
Provided by Oak Ridge National Laboratory
Explore further
Facebook
Twitter
Email
Feedback to editors
7 hours ago
0
9 hours ago
0
11 hours ago
0
Jul 10, 2024
0
Jul 10, 2024
0
16 minutes ago
43 minutes ago
57 minutes ago
58 minutes ago
1 hour ago
2 hours ago
2 hours ago
2 hours ago
3 hours ago
3 hours ago
9 hours ago
Jul 8, 2024
Jul 2, 2024
Jun 30, 2024
Jun 28, 2024
Jun 26, 2024
More from Chemistry
Jul 2, 2024
Oct 4, 2023
Jun 17, 2024
Dec 15, 2022
Feb 11, 2019
Mar 3, 2023
1 hour ago
2 hours ago
5 hours ago
6 hours ago
7 hours ago
Jul 10, 2024
Use this form if you have come across a typo, inaccuracy or would like to send an edit request for the content on this page. For general inquiries, please use our contact form. For general feedback, use the public comments section below (please adhere to guidelines).
Please select the most appropriate category to facilitate processing of your request
Thank you for taking time to provide your feedback to the editors.
Your feedback is important to us. However, we do not guarantee individual replies due to the high volume of messages.
Your email address is used only to let the recipient know who sent the email. Neither your address nor the recipient’s address will be used for any other purpose. The information you enter will appear in your e-mail message and is not retained by Phys.org in any form.
Get weekly and/or daily updates delivered to your inbox. You can unsubscribe at any time and we’ll never share your details to third parties.
More information Privacy policy
We keep our content available to everyone. Consider supporting Science X’s mission by getting a premium account.
Medical research advances and health news
The latest engineering, electronics and technology advances
The most comprehensive sci-tech news coverage on the web