Adsorption isotherm sensitivity to small changes in zeolite structure

Louis A. Clark; Randall Q. Snurr

doi:10.1016/S0009-2614(99)00568-0

Adsorption isotherm sensitivity to small changes in zeolite structure

Louis A. Clark^*, Randall Q. Snurr

^*Corresponding author for this work

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

55 Scopus citations

Abstract

Grand canonical Monte Carlo (GCMC) simulations of benzene adsorption in different ORTHO silicalite structures are analyzed to determine the origin of a surprising factor of 3.1 difference in the Henry's law constants. Results indicate that changes of only tenths of ångström in the lattice oxygen atom positions can reposition the sorbates enough to sizably affect the electrostatics. The small shifts are magnified by the partial cancellation of large electrostatics terms on the hydrogen and carbon atoms. These results underscore the need for potential models that include lattice flexibility and polarizability when the sorbates are tightly fitting, as well as accurate crystallographic structures.

Original language	English (US)
Pages (from-to)	155-159
Number of pages	5
Journal	Chemical Physics Letters
Volume	308
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(99)00568-0
State	Published - Jul 16 1999

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/S0009-2614(99)00568-0

Cite this

@article{b17f2568314849acb5b8c380ab6228e1,

title = "Adsorption isotherm sensitivity to small changes in zeolite structure",

abstract = "Grand canonical Monte Carlo (GCMC) simulations of benzene adsorption in different ORTHO silicalite structures are analyzed to determine the origin of a surprising factor of 3.1 difference in the Henry's law constants. Results indicate that changes of only tenths of {\aa}ngstr{\"o}m in the lattice oxygen atom positions can reposition the sorbates enough to sizably affect the electrostatics. The small shifts are magnified by the partial cancellation of large electrostatics terms on the hydrogen and carbon atoms. These results underscore the need for potential models that include lattice flexibility and polarizability when the sorbates are tightly fitting, as well as accurate crystallographic structures.",

author = "Clark, {Louis A.} and Snurr, {Randall Q.}",

note = "Funding Information: This work was supported by a CAREER grant from the National Science Foundation, Division of Chemical and Transport Systems. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.",

year = "1999",

month = jul,

day = "16",

doi = "10.1016/S0009-2614(99)00568-0",

language = "English (US)",

volume = "308",

pages = "155--159",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-2",

}

TY - JOUR

T1 - Adsorption isotherm sensitivity to small changes in zeolite structure

AU - Clark, Louis A.

AU - Snurr, Randall Q.

N1 - Funding Information: This work was supported by a CAREER grant from the National Science Foundation, Division of Chemical and Transport Systems. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.

PY - 1999/7/16

Y1 - 1999/7/16

N2 - Grand canonical Monte Carlo (GCMC) simulations of benzene adsorption in different ORTHO silicalite structures are analyzed to determine the origin of a surprising factor of 3.1 difference in the Henry's law constants. Results indicate that changes of only tenths of ångström in the lattice oxygen atom positions can reposition the sorbates enough to sizably affect the electrostatics. The small shifts are magnified by the partial cancellation of large electrostatics terms on the hydrogen and carbon atoms. These results underscore the need for potential models that include lattice flexibility and polarizability when the sorbates are tightly fitting, as well as accurate crystallographic structures.

AB - Grand canonical Monte Carlo (GCMC) simulations of benzene adsorption in different ORTHO silicalite structures are analyzed to determine the origin of a surprising factor of 3.1 difference in the Henry's law constants. Results indicate that changes of only tenths of ångström in the lattice oxygen atom positions can reposition the sorbates enough to sizably affect the electrostatics. The small shifts are magnified by the partial cancellation of large electrostatics terms on the hydrogen and carbon atoms. These results underscore the need for potential models that include lattice flexibility and polarizability when the sorbates are tightly fitting, as well as accurate crystallographic structures.

UR - http://www.scopus.com/inward/record.url?scp=0001221973&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001221973&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(99)00568-0

DO - 10.1016/S0009-2614(99)00568-0

M3 - Article

AN - SCOPUS:0001221973

SN - 0009-2614

VL - 308

SP - 155

EP - 159

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Adsorption isotherm sensitivity to small changes in zeolite structure

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this