skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: A generalized van der Waals model for light gas adsorption prediction in IRMOFs

Abstract

A generalized van der Waals model for predicting the adsorption isotherms in IRMOFs by defining different attractive regions.

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemical Engineering, University of Wyoming, Laramie, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1507166
Grant/Contract Number:  
PI0000017
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 17; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Kong, Lingli, and Adidharma, Hertanto. A generalized van der Waals model for light gas adsorption prediction in IRMOFs. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP00285E.
Kong, Lingli, & Adidharma, Hertanto. A generalized van der Waals model for light gas adsorption prediction in IRMOFs. United Kingdom. doi:10.1039/C9CP00285E.
Kong, Lingli, and Adidharma, Hertanto. Wed . "A generalized van der Waals model for light gas adsorption prediction in IRMOFs". United Kingdom. doi:10.1039/C9CP00285E.
@article{osti_1507166,
title = {A generalized van der Waals model for light gas adsorption prediction in IRMOFs},
author = {Kong, Lingli and Adidharma, Hertanto},
abstractNote = {A generalized van der Waals model for predicting the adsorption isotherms in IRMOFs by defining different attractive regions.},
doi = {10.1039/C9CP00285E},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 17,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9CP00285E

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
journal, February 2015


Assessment of Isoreticular Metal−Organic Frameworks for Adsorption Separations:  A Molecular Simulation Study of Methane/ n -Butane Mixtures
journal, October 2004

  • Düren, Tina; Snurr, Randall Q.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 40
  • DOI: 10.1021/jp0477856

Evaluating metal–organic frameworks for natural gas storage
journal, January 2014

  • Mason, Jarad A.; Veenstra, Mike; Long, Jeffrey R.
  • Chemical Science, Vol. 5, Issue 1, p. 32-51
  • DOI: 10.1039/C3SC52633J

Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks
journal, September 2011

  • Getman, Rachel B.; Bae, Youn-Sang; Wilmer, Christopher E.
  • Chemical Reviews, Vol. 112, Issue 2, p. 703-723
  • DOI: 10.1021/cr200217c

Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1
journal, December 2007


UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040

Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment
journal, October 2010

  • Mendoza-Cortés, José L.; Han, Sang Soo; Furukawa, Hiroyasu
  • The Journal of Physical Chemistry A, Vol. 114, Issue 40, p. 10824-10833
  • DOI: 10.1021/jp1044139

Ab initio carbon capture in open-site metal–organic frameworks
journal, August 2012

  • Dzubak, Allison L.; Lin, Li-Chiang; Kim, Jihan
  • Nature Chemistry, Vol. 4, Issue 10
  • DOI: 10.1038/nchem.1432

Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage
journal, January 2002

  • Eddaoudi, Mohamed; Kim, Jaheon; Rosi, Nathaniel
  • Science, Vol. 295, Issue 5554, p. 469-472
  • DOI: 10.1126/science.1067208

DREIDING: a generic force field for molecular simulations
journal, December 1990

  • Mayo, Stephen L.; Olafson, Barry D.; Goddard, William A.
  • The Journal of Physical Chemistry, Vol. 94, Issue 26, p. 8897-8909
  • DOI: 10.1021/j100389a010

Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg
journal, September 2012

  • Sillar, Kaido; Sauer, Joachim
  • Journal of the American Chemical Society, Vol. 134, Issue 44
  • DOI: 10.1021/ja307076t

Hydrogen storage in a series of Zn-based IRMOFs studied by Sanchez–Lacombe equation of state
journal, December 2014


Accurate Intermolecular Potentials Obtained from Molecular Wave Functions:  Bridging the Gap between Quantum Chemistry and Molecular Simulations
journal, November 2000

  • Engkvist, Ola; Åstrand, Per-Olof; Karlström, Gunnar
  • Chemical Reviews, Vol. 100, Issue 11
  • DOI: 10.1021/cr9900477

A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal–organic frameworks
journal, January 2015

  • Zhang, Hongda; Deria, Pravas; Farha, Omar K.
  • Energy Environ. Sci., Vol. 8, Issue 5
  • DOI: 10.1039/C5EE00808E

Unusual Adsorption Behavior on Metal−Organic Frameworks
journal, September 2010

  • Fairen-Jimenez, David; Seaton, Nigel A.; Düren, Tina
  • Langmuir, Vol. 26, Issue 18
  • DOI: 10.1021/la102831e

Methane Adsorption in a Series of IRMOFs Studied by PHSC and Sanchez–Lacombe Equations of State
journal, May 2015

  • Tahmooresi, Majid; Sabzi, Fatemeh
  • Journal of Inorganic and Organometallic Polymers and Materials, Vol. 25, Issue 5
  • DOI: 10.1007/s10904-015-0240-3

Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations
journal, August 2012

  • Chen, Linjiang; Morrison, Carole A.; Düren, Tina
  • The Journal of Physical Chemistry C, Vol. 116, Issue 35
  • DOI: 10.1021/jp3062527

Hydrogen and Methane Adsorption in Metal−Organic Frameworks:  A High-Pressure Volumetric Study
journal, November 2007

  • Zhou, Wei; Wu, Hui; Hartman, Michael R.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 44
  • DOI: 10.1021/jp074889i

Conformational Isomerism in the Isoreticular Metal Organic Framework Family: A Force Field Investigation
journal, August 2008

  • Amirjalayer, Saeed; Schmid, Rochus
  • The Journal of Physical Chemistry C, Vol. 112, Issue 38
  • DOI: 10.1021/jp8061948

Optimizing Open Iron Sites in Metal–Organic Frameworks for Ethane Oxidation: A First-Principles Study
journal, April 2017

  • Liao, Peilin; Getman, Rachel B.; Snurr, Randall Q.
  • ACS Applied Materials & Interfaces, Vol. 9, Issue 39
  • DOI: 10.1021/acsami.7b02195

Design of New Materials for Methane Storage
journal, March 2004

  • Düren, Tina; Sarkisov, Lev; Yaghi, Omar M.
  • Langmuir, Vol. 20, Issue 7, p. 2683-2689
  • DOI: 10.1021/la0355500

Semiclassical SAFT-VR-2D modeling of adsorption selectivities for binary mixtures of hydrogen and methane adsorbed onto MOFs
journal, April 2018


Studies of Capillary Phase Transitions of Methane in Metal−Organic Frameworks by Gauge Cell Monte Carlo Simulation
journal, April 2010

  • Ma, Qintian; Yang, Qingyuan; Zhong, Chongli
  • Langmuir, Vol. 26, Issue 7
  • DOI: 10.1021/la903643f

Large-scale screening of hypothetical metal–organic frameworks
journal, November 2011

  • Wilmer, Christopher E.; Leaf, Michael; Lee, Chang Yeon
  • Nature Chemistry, Vol. 4, Issue 2, p. 83-89
  • DOI: 10.1038/nchem.1192

Selective gas adsorption and separation in metal–organic frameworks
journal, January 2009

  • Li, Jian-Rong; Kuppler, Ryan J.; Zhou, Hong-Cai
  • Chemical Society Reviews, Vol. 38, Issue 5, p. 1477-1504
  • DOI: 10.1039/b802426j

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks
journal, March 2014

  • Lin, Li-Chiang; Lee, Kyuho; Gagliardi, Laura
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 4
  • DOI: 10.1021/ct500094w

Adsorption of CO 2 , CH 4 , N 2 O, and N 2 on MOF-5, MOF-177, and Zeolite 5A
journal, March 2010

  • Saha, Dipendu; Bao, Zongbi; Jia, Feng
  • Environmental Science & Technology, Vol. 44, Issue 5
  • DOI: 10.1021/es9032309

A Density Functional Theory Study of Hydrogen Adsorption in MOF-5
journal, September 2005

  • Mueller, Tim; Ceder, Gerbrand
  • The Journal of Physical Chemistry B, Vol. 109, Issue 38
  • DOI: 10.1021/jp051202q

Computational screening of MOFs for C 2 H 6 /C 2 H 4 and C 2 H 6 /CH 4 separations
journal, January 2016


Hydrogen storage in a series of Zn-based MOFs studied by PHSC equation of state
journal, September 2014


Finding MOFs for Highly Selective CO 2 /N 2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges
journal, February 2012

  • Haldoupis, Emmanuel; Nair, Sankar; Sholl, David S.
  • Journal of the American Chemical Society, Vol. 134, Issue 9
  • DOI: 10.1021/ja2108239

Ab Initio Study of Hydrogen Adsorption in MOF-5
journal, March 2009

  • Sillar, Kaido; Hofmann, Alexander; Sauer, Joachim
  • Journal of the American Chemical Society, Vol. 131, Issue 11
  • DOI: 10.1021/ja8099079

On the relationship between the structure of metal–organic frameworks and the adsorption and diffusion of hydrogen
journal, June 2011


High-Throughput Computational Screening of Metal–Organic Frameworks for Thiol Capture
journal, September 2017

  • Qiao, Zhiwei; Xu, Qisong; Cheetham, Anthony K.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 40
  • DOI: 10.1021/acs.jpcc.7b07758

Statistical Associating Fluid Theory Coupled with Restrictive Primitive Model Extended to Bivalent Ions. SAFT2:  1. Single Salt + Water Solutions
journal, August 2006

  • Tan, Sugata P.; Ji, Xiaoyan; Adidharma, Hertanto
  • The Journal of Physical Chemistry B, Vol. 110, Issue 33
  • DOI: 10.1021/jp0625107