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Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals

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  • DYNPOR (First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials)
Abstract
Soft porous crystals (SPCs) are widely known for their intriguing properties and various counterintuitive phenomena such as negative linear compression, negative thermal expansion and negative gas adsorption (NGA). An intriguing case is the adsorption of methane in DUT-49 for which experimentally a drop in the amount of adsorbed particles was observed under increasing vapor pressure. It is yet unknown which specific systems can exhibit NGA under which thermodynamic conditions. Herein, a semi-analytical thermodynamic model is applied to determine the conditions required for NGA, including their sensitivity towards various system-specific parameters, and investigate the correlation with pressure-induced breathing. As such, it is found that certain non-breathing materials may exhibit breathing with NGA under application of a fixed mechanical pressure. Such meticulous control of multiple triggers for NGA can open the way to new applications such as tunable gas detection and pressure amplification.
Keywords
METAL-ORGANIC FRAMEWORKS, FORCE-FIELD, THERMAL-EXPANSION, MECHANICS, ORIGINS, QUICKFF, SOLIDS, MODEL

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Citation

Please use this url to cite or link to this publication:

MLA
Vanduyfhuys, Louis, and Veronique Van Speybroeck. “Unraveling the Thermodynamic Conditions for Negative Gas Adsorption in Soft Porous Crystals.” COMMUNICATIONS PHYSICS, vol. 2, 2019.
APA
Vanduyfhuys, L., & Van Speybroeck, V. (2019). Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals. COMMUNICATIONS PHYSICS, 2.
Chicago author-date
Vanduyfhuys, Louis, and Veronique Van Speybroeck. 2019. “Unraveling the Thermodynamic Conditions for Negative Gas Adsorption in Soft Porous Crystals.” COMMUNICATIONS PHYSICS 2.
Chicago author-date (all authors)
Vanduyfhuys, Louis, and Veronique Van Speybroeck. 2019. “Unraveling the Thermodynamic Conditions for Negative Gas Adsorption in Soft Porous Crystals.” COMMUNICATIONS PHYSICS 2.
Vancouver
1.
Vanduyfhuys L, Van Speybroeck V. Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals. COMMUNICATIONS PHYSICS. 2019;2.
IEEE
[1]
L. Vanduyfhuys and V. Van Speybroeck, “Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals,” COMMUNICATIONS PHYSICS, vol. 2, 2019.
@article{8632161,
  abstract     = {Soft porous crystals (SPCs) are widely known for their intriguing properties and various counterintuitive phenomena such as negative linear compression, negative thermal expansion and negative gas adsorption (NGA). An intriguing case is the adsorption of methane in DUT-49 for which experimentally a drop in the amount of adsorbed particles was observed under increasing vapor pressure. It is yet unknown which specific systems can exhibit NGA under which thermodynamic conditions. Herein, a semi-analytical thermodynamic model is applied to determine the conditions required for NGA, including their sensitivity towards various system-specific parameters, and investigate the correlation with pressure-induced breathing. As such, it is found that certain non-breathing materials may exhibit breathing with NGA under application of a fixed mechanical pressure. Such meticulous control of multiple triggers for NGA can open the way to new applications such as tunable gas detection and pressure amplification.},
  articleno    = {102},
  author       = {Vanduyfhuys, Louis and Van Speybroeck, Veronique},
  issn         = {2399-3650},
  journal      = {COMMUNICATIONS PHYSICS},
  keywords     = {METAL-ORGANIC FRAMEWORKS,FORCE-FIELD,THERMAL-EXPANSION,MECHANICS,ORIGINS,QUICKFF,SOLIDS,MODEL},
  language     = {eng},
  pages        = {10},
  title        = {Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals},
  url          = {http://dx.doi.org/10.1038/s42005-019-0204-y},
  volume       = {2},
  year         = {2019},
}

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