Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations Article Swipe
Venkat Kapil
,
Jelle Wieme
,
Steven Vandenbrande
,
Aran Lamaire
,
Véronique Van Speybroeck
,
Michele Ceriotti
·
YOU?
·
· 2019
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jctc.8b01297
YOU?
·
· 2019
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jctc.8b01297
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold pose a considerable challenge to atomistic modeling, especially when also considering the presence of guest molecules. We investigate the role played by quantum and anharmonic fluctuations in the archetypical case of MOF-5, comparing the material at various levels of methane loading. Accurate path integral simulations of such effects are made affordable by the introduction of an accelerated simulation scheme and the use of an optimized force field based on first-principles reference calculations. We find that the level of statistical treatment that is required for predictive modeling depends significantly on the property of interest. The thermal properties of the lattice are generally well described by a quantum harmonic treatment, with the adsorbate behaving in a classical but strongly anharmonic manner. The heat capacity of the loaded framework-which plays an important role in the characterization of the framework and in determining its stability to thermal fluctuations during adsorption/desorption cycles-requires, however, a full quantum and anharmonic treatment, either by path integral methods or by a simple but approximate scheme. We also present molecular-level insight into the nanoscopic interactions contributing to the material's properties and suggest design principles to optimize them.
Related Topics
Concepts
Anharmonicity
Quantum
Molecular dynamics
Path integral formulation
Statistical physics
Materials science
Metal-organic framework
Thermal
Thermal fluctuations
Lattice (music)
Flexibility (engineering)
Chemical physics
Nanotechnology
Computer science
Adsorption
Physics
Chemistry
Computational chemistry
Quantum mechanics
Thermodynamics
Physical chemistry
Mathematics
Statistics
Acoustics
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jctc.8b01297
- OA Status
- green
- Cited By
- 30
- References
- 103
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W2909281138
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W2909281138Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1021/acs.jctc.8b01297Digital Object Identifier
- Title
-
Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic FluctuationsWork title
- Type
-
articleOpenAlex work type
- Language
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enPrimary language
- Publication year
-
2019Year of publication
- Publication date
-
2019-04-19Full publication date if available
- Authors
-
Venkat Kapil, Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Véronique Van Speybroeck, Michele CeriottiList of authors in order
- Landing page
-
https://doi.org/10.1021/acs.jctc.8b01297Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
-
https://arxiv.org/pdf/1901.03770Direct OA link when available
- Concepts
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Anharmonicity, Quantum, Molecular dynamics, Path integral formulation, Statistical physics, Materials science, Metal-organic framework, Thermal, Thermal fluctuations, Lattice (music), Flexibility (engineering), Chemical physics, Nanotechnology, Computer science, Adsorption, Physics, Chemistry, Computational chemistry, Quantum mechanics, Thermodynamics, Physical chemistry, Mathematics, Statistics, AcousticsTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
30Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 2, 2024: 5, 2023: 2, 2022: 7, 2021: 6Per-year citation counts (last 5 years)
- References (count)
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103Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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