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Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective

(2019) ACS APPLIED MATERIALS & INTERFACES. 11(42). p.38697-38707
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  • DYNPOR (First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials)
Abstract
Thermal engineering of metal-organic frameworks for adsorption-based applications is very topical in view of their industrial potential, in particular, since heat management and thermal stability have been identified as important obstacles. Hence, a fundamental understanding of the structural and chemical features underpinning their intrinsic thermal properties is highly sought-after. Herein, we investigate the nanoscale behavior of a diverse set of frameworks using molecular simulation techniques and critically compare properties such as thermal conductivity, heat capacity, and thermal expansion with other classes of materials. Furthermore, we propose a hypothetical thermodynamic cycle to estimate the temperature rise associated with adsorption for the most important greenhouse and energy-related gases (CO2 and CH4). This macroscopic response on the heat of adsorption connects the intrinsic thermal properties with the adsorption properties and allows us to evaluate their importance.
Keywords
General Materials Science, metal-organic frameworks, heat capacity, thermal conductivity, thermal expansion, gas adsorption, molecular simulations, thermal engineering, HIGH H-2 ADSORPTION, METHANE STORAGE, GAS-STORAGE, FORCE-FIELD, IRREVERSIBLE-PROCESSES, HYDROGEN STORAGE, THIN-FILM, PORE-SIZE, PART II, CONDUCTIVITY

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Citation

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MLA
Wieme, Jelle, et al. “Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications : A Molecular Simulation Perspective.” ACS APPLIED MATERIALS & INTERFACES, vol. 11, no. 42, 2019, pp. 38697–707.
APA
Wieme, J., Vandenbrande, S., Lamaire, A., Kapil, V., Vanduyfhuys, L., & Van Speybroeck, V. (2019). Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective. ACS APPLIED MATERIALS & INTERFACES, 11(42), 38697–38707.
Chicago author-date
Wieme, Jelle, Steven Vandenbrande, Aran Lamaire, Venkat Kapil, Louis Vanduyfhuys, and Veronique Van Speybroeck. 2019. “Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications : A Molecular Simulation Perspective.” ACS APPLIED MATERIALS & INTERFACES 11 (42): 38697–707.
Chicago author-date (all authors)
Wieme, Jelle, Steven Vandenbrande, Aran Lamaire, Venkat Kapil, Louis Vanduyfhuys, and Veronique Van Speybroeck. 2019. “Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications : A Molecular Simulation Perspective.” ACS APPLIED MATERIALS & INTERFACES 11 (42): 38697–38707.
Vancouver
1.
Wieme J, Vandenbrande S, Lamaire A, Kapil V, Vanduyfhuys L, Van Speybroeck V. Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective. ACS APPLIED MATERIALS & INTERFACES. 2019;11(42):38697–707.
IEEE
[1]
J. Wieme, S. Vandenbrande, A. Lamaire, V. Kapil, L. Vanduyfhuys, and V. Van Speybroeck, “Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective,” ACS APPLIED MATERIALS & INTERFACES, vol. 11, no. 42, pp. 38697–38707, 2019.
@article{8634556,
  abstract     = {Thermal engineering of metal-organic frameworks for adsorption-based applications is very topical in view of their industrial potential, in particular, since heat management and thermal stability have been identified as important obstacles. Hence, a fundamental understanding of the structural and chemical features underpinning their intrinsic thermal properties is highly sought-after. Herein, we investigate the nanoscale behavior of a diverse set of frameworks using molecular simulation techniques and critically compare properties such as thermal conductivity, heat capacity, and thermal expansion with other classes of materials. Furthermore, we propose a hypothetical thermodynamic cycle to estimate the temperature rise associated with adsorption for the most important greenhouse and energy-related gases (CO2 and CH4). This macroscopic response on the heat of adsorption connects the intrinsic thermal properties with the adsorption properties and allows us to evaluate their importance.},
  author       = {Wieme, Jelle and Vandenbrande, Steven and Lamaire, Aran and Kapil, Venkat and Vanduyfhuys, Louis and Van Speybroeck, Veronique},
  issn         = {1944-8244},
  journal      = {ACS APPLIED MATERIALS & INTERFACES},
  keywords     = {General Materials Science,metal-organic frameworks,heat capacity,thermal conductivity,thermal expansion,gas adsorption,molecular simulations,thermal engineering,HIGH H-2 ADSORPTION,METHANE STORAGE,GAS-STORAGE,FORCE-FIELD,IRREVERSIBLE-PROCESSES,HYDROGEN STORAGE,THIN-FILM,PORE-SIZE,PART II,CONDUCTIVITY},
  language     = {eng},
  number       = {42},
  pages        = {38697--38707},
  title        = {Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective},
  url          = {http://dx.doi.org/10.1021/acsami.9b12533},
  volume       = {11},
  year         = {2019},
}

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