Computational screening of large molecule adsorption by metal-organic frameworks.
Abstract
Grand canonical Monte Carlo simulations were performed to investigate trends in low-pressure adsorption of a broad range of organic molecules by a set of metal-organic frameworks (MOFs). The organic analytes considered here are relevant to applications in chemical detection: small aromatics (o-, m-, and p-xylene), polycyclic aromatic hydrocarbons (naphthalene, anthracene, phenanthrene), explosives (TNT and RDX), and chemical warfare agents (GA and VM). The framework materials included several Zn-MOFs (IRMOFs 1-3, 7, 8), a Cr-MOF (CrMIL-53lp), and a Cu-MOF (HKUST-1). Many of the larger organics were significantly adsorbed by the target MOFs at low pressure, which is consistent with the exceptionally high isosteric heats of adsorption (25 kcal/mol - 60 kcal/mol) for this range of analyte. At a higher loading pressure of 101 kPa, the Zn-MOFs show a much higher volumetric uptake than either CrMIL-53-lp or HKUST-1 for all types of analyte. Within the Zn-MOF series, analyte loading is proportional to free volume, and loading decreases with increasing analyte size due to molecular packing effects. CrMIL-53lp showed the highest adsorption energy for all analytes, suggesting that this material may be suitable for low-level detection of organics.
- Authors:
-
- Sandia National Laboratories, Livermore, CA
- Publication Date:
- Research Org.:
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 992307
- Report Number(s):
- SAND2010-2169C
TRN: US201022%%275
- DOE Contract Number:
- AC04-94AL85000
- Resource Type:
- Conference
- Resource Relation:
- Conference: Proposed for presentation at the 2010 MRS Spring Meeting held April 5-9, 2010 in San Francisco, CA.
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; ADSORPTION; ANTHRACENE; AROMATICS; CHEMICAL WARFARE AGENTS; DETECTION; EXPLOSIVES; NAPHTHALENE; PHENANTHRENE; POLYCYCLIC AROMATIC HYDROCARBONS; TARGETS; TNT
Citation Formats
Allendorf, Mark D, and Greathouse, Jeffery A. Computational screening of large molecule adsorption by metal-organic frameworks.. United States: N. p., 2010.
Web.
Allendorf, Mark D, & Greathouse, Jeffery A. Computational screening of large molecule adsorption by metal-organic frameworks.. United States.
Allendorf, Mark D, and Greathouse, Jeffery A. 2010.
"Computational screening of large molecule adsorption by metal-organic frameworks.". United States.
@article{osti_992307,
title = {Computational screening of large molecule adsorption by metal-organic frameworks.},
author = {Allendorf, Mark D and Greathouse, Jeffery A},
abstractNote = {Grand canonical Monte Carlo simulations were performed to investigate trends in low-pressure adsorption of a broad range of organic molecules by a set of metal-organic frameworks (MOFs). The organic analytes considered here are relevant to applications in chemical detection: small aromatics (o-, m-, and p-xylene), polycyclic aromatic hydrocarbons (naphthalene, anthracene, phenanthrene), explosives (TNT and RDX), and chemical warfare agents (GA and VM). The framework materials included several Zn-MOFs (IRMOFs 1-3, 7, 8), a Cr-MOF (CrMIL-53lp), and a Cu-MOF (HKUST-1). Many of the larger organics were significantly adsorbed by the target MOFs at low pressure, which is consistent with the exceptionally high isosteric heats of adsorption (25 kcal/mol - 60 kcal/mol) for this range of analyte. At a higher loading pressure of 101 kPa, the Zn-MOFs show a much higher volumetric uptake than either CrMIL-53-lp or HKUST-1 for all types of analyte. Within the Zn-MOF series, analyte loading is proportional to free volume, and loading decreases with increasing analyte size due to molecular packing effects. CrMIL-53lp showed the highest adsorption energy for all analytes, suggesting that this material may be suitable for low-level detection of organics.},
doi = {},
url = {https://www.osti.gov/biblio/992307},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 01 00:00:00 EDT 2010},
month = {Thu Apr 01 00:00:00 EDT 2010}
}