skip to main content
OSTI.GOV 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:
Research Org.:
West Virginia Univ., Morgantown, WV (United States)
Sponsoring Org.:
USDOE Office of Policy and International Affairs (PO)
OSTI Identifier:
1613808
DOE Contract Number:  
PI0000017
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 21; Journal Issue: 17; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Kong, Lingli, and Adidharma, Hertanto. A generalized van der Waals model for light gas adsorption prediction in IRMOFs. United States: 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 States. https://doi.org/10.1039/c9cp00285e
Kong, Lingli, and Adidharma, Hertanto. Tue . "A generalized van der Waals model for light gas adsorption prediction in IRMOFs". United States. https://doi.org/10.1039/c9cp00285e.
@article{osti_1613808,
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},
url = {https://www.osti.gov/biblio/1613808}, journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 17,
volume = 21,
place = {United States},
year = {2019},
month = {1}
}

Works referenced in this record:

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


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


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


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


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


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


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


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


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


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


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


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


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
  • https://doi.org/10.1021/jp1044139

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


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


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


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


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


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


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


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


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


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


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


Design of New Materials for Methane Storage
journal, March 2004


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


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


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


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