Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field Article Swipe
Ross J. Verploegh
,
Ambarish Kulkarni
,
Salah Eddine Boulfelfel
,
Jonathan C. Haydak
,
Dai Tang
,
David S. Sholl
·
YOU?
·
· 2019
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpcc.9b00733
YOU?
·
· 2019
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpcc.9b00733
Quantitatively modeling adsorbate diffusion through zeolitic imidazolate frameworks (ZIFs) must account for the inherent flexibility of these materials. Here, the lack of a transferable intramolecular ZIF force field (FF) for use in classical simulations has previously made an accurate simulation of adsorbate diffusion in many ZIFs impossible. We resolve this problem by introducing a density functional theory parameterized force field (FF) for ZIFs named the intraZIF-FF, which includes perturbations to the class I force fields previously used to model ZIFs. This FF outperforms ad hoc force fields at predicting ab initio relative energies and atomic forces taken from fully periodic ab initio molecular dynamics simulations of SALEM-2, ZIF-7, ZIF-8, and ZIF-90. We use the intraZIF-FF to predict the infinite dilution self-diffusion coefficients of 30 adsorbates with molecular diameters ranging from 2.66 to 7.0 Å in these 4 ZIFs. These results greatly increase the number of adsorbates for which accurate information about molecular diffusion in ZIFs is available.
Related Topics
Concepts
Zeolitic imidazolate framework
Force field (fiction)
Diffusion
Parameterized complexity
Intramolecular force
Molecular dynamics
Ab initio
Chemical physics
Density functional theory
Chemistry
Field (mathematics)
Flexibility (engineering)
Computational chemistry
Statistical physics
Materials science
Thermodynamics
Physics
Physical chemistry
Computer science
Algorithm
Metal-organic framework
Mathematics
Quantum mechanics
Adsorption
Stereochemistry
Statistics
Organic chemistry
Pure mathematics
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jpcc.9b00733
- OA Status
- green
- Cited By
- 54
- References
- 117
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W2921025927
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W2921025927Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1021/acs.jpcc.9b00733Digital Object Identifier
- Title
-
Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force FieldWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2019Year of publication
- Publication date
-
2019-03-06Full publication date if available
- Authors
-
Ross J. Verploegh, Ambarish Kulkarni, Salah Eddine Boulfelfel, Jonathan C. Haydak, Dai Tang, David S. ShollList of authors in order
- Landing page
-
https://doi.org/10.1021/acs.jpcc.9b00733Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
-
https://www.osti.gov/biblio/1712845Direct OA link when available
- Concepts
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Zeolitic imidazolate framework, Force field (fiction), Diffusion, Parameterized complexity, Intramolecular force, Molecular dynamics, Ab initio, Chemical physics, Density functional theory, Chemistry, Field (mathematics), Flexibility (engineering), Computational chemistry, Statistical physics, Materials science, Thermodynamics, Physics, Physical chemistry, Computer science, Algorithm, Metal-organic framework, Mathematics, Quantum mechanics, Adsorption, Stereochemistry, Statistics, Organic chemistry, Pure mathematicsTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
54Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 6, 2024: 12, 2023: 11, 2022: 5, 2021: 11Per-year citation counts (last 5 years)
- References (count)
-
117Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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