Effects of Intrinsic Flexibility on Adsorption Properties of Metal–Organic Frameworks at Dilute and Nondilute Loadings

• Published in: ACS applied materials & interfaces Vol. 11; no. 34; pp. 31060 - 31068
• Main Authors: Agrawal, Mayank, Sholl, David S
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 28.08.2019; American Chemical Society (ACS)
• Subjects: adsorption; butanes; carbon dioxide; coordination compounds; ethane; ethylene; Materials Science; methane; molecular dynamics; nanopores; prediction; propane; propylene; Science & Technology - Other Topics; flexibility; adsorption; Monte Carlo; molecular dynamics; separation; metal−organic frameworks

Molecular simulation of adsorption in nanoporous materials has become a valuable complement to experimental studies of these materials. In almost all cases, these simulations treat the adsorbing material as rigid. We use molecular simulations to examine the validity of this approximation for the ads...