Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum

Choudhuri, Deep; Lee, Andre

doi:10.1016/j.commatsci.2024.112985

Computational Materials Science

2024

DOI: 10.1016/j.commatsci.2024.112985

|View full text |Cite

Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum

Deep Choudhuri,

Andre Lee

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article1

Relationship

Self Cite0

Independent1

Authors

Journals

Cited by 1 publication

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Ab Initio Molecular Dynamics Investigation of Water and Butanone Adsorption on UiO-66 with Defects

Boyd,

Choudhuri,

Bobbitt

2024

Langmuir

View full text Add to dashboard Cite

Volatile organic compounds (VOCs) are harmful chemicals that are found in minute quantities in the atmosphere and are emitted from a variety of industrial and biological processes. They can be harmful to breathe or serve as biomarkers for disease detection. Therefore, capture and detection of VOCs is important. Here, we have examined if the Zr-based UiO-66 metal−organic framework (MOF) can be used to capture butanone�a well-known VOC. Toward that end, we have performed Born−Oppenheimer ab initio molecular dynamics (AIMD) at 300 and 500 K to probe the energetics and molecular interactions between butanone [CH 3 C(O)CH 2 CH 3 ] and open-cage Zr-UiO-66. Such interactions were systematically interrogated using three MOF structures: defective MOF with a missing 1,4-benzene-dicarboxylate linker and two H 2 O; pristine MOF with two H 2 O; and pristine dry MOF. These structures were loaded with one and four molecules of butanone to examine the effect of concentration as well. One-molecule loading interacted favorably with the defective structure at 300 K, only. In comparison, interactions with four-molecule loading were energetically favorable for all conditions. Persistent hydrogen bonds between the O atom of butanone, H 2 O, and μ 3 −OH hydroxyl attachments at Zr nodes substantially contributed to the intermolecular interactions. At higher loadings, butanone also showed a pronounced tendency to diffuse into the adjoining cages of Zr-UiO-66. The effect of such movement on interaction energies was rationalized using simple statistical mechanics-based models of interacting and noninteracting gases. Broadly, we learn that the presence of prior moisture within the interstitial cages of Zr-UiO-66 significantly impacts the adsorption behavior of butanone.

show abstract

Ab Initio Molecular Dynamics Investigation of Water and Butanone Adsorption on UiO-66 with Defects

Boyd,

Choudhuri,

Bobbitt

2024

Langmuir

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum

Cited by 1 publication

References 33 publications

Ab Initio Molecular Dynamics Investigation of Water and Butanone Adsorption on UiO-66 with Defects

Ab Initio Molecular Dynamics Investigation of Water and Butanone Adsorption on UiO-66 with Defects

Contact Info

Product

Resources

About