A new empirical potential for zeolite with variable Si/Al ratio: Simulations vs. experiments

Angela Mary Thomas; Shubhadeep Nag; Dileep Kumar Yadav; Shrishti Uniyal; Sitharaman Uma; Yashonath Subramanian

doi:10.1016/j.micromeso.2020.110119

A new empirical potential for zeolite with variable Si/Al ratio: Simulations vs. experiments

Angela Mary Thomas
, Shubhadeep Nag
, Dileep Kumar Yadav
, Shrishti Uniyal
, Sitharaman Uma
, Yashonath Subramanian^*

^*Corresponding author for this work

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

4 Citations (Scopus)

Abstract

A new empirical potential for zeolite framework is proposed as a function of Si/Al ratio. The potential is able to reproduce the variation in the lattice parameter with Si/Al ratio for faujasite obtained from literature and experiments reported in this work. We also report results of calculation with the proposed potential on zeolite A. Maximum deviation is 2.11% which is for Si/Al = 1.18. The atomic positions are within 10⁻⁴ of the experimental crystallographic positions. It is also able to reproduce the pressure-volume relationship and isothermal compressibility. Experimental heat of adsorption of methane in faujasite as well as the adsorption isotherms are also reproduced well. Infra-red spectra for siliceous faujasite shows good agreement with experimental spectra. It is shown that the distribution of aluminum atoms in the lattice has only a marginal role in the value of the lattice parameter.

Original language	English
Article number	110119
Journal	Microporous and Mesoporous Materials
Volume	300
DOIs	https://doi.org/10.1016/j.micromeso.2020.110119
Publication status	Published - 15 Jun 2020
Externally published	Yes

Keywords

Coefficient of thermal expansion
IR spectra
Intermolecular potential
Isothermal compressibitlity
Lattice parameter
Zeolites

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10.1016/j.micromeso.2020.110119

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title = "A new empirical potential for zeolite with variable Si/Al ratio: Simulations vs. experiments",

abstract = "A new empirical potential for zeolite framework is proposed as a function of Si/Al ratio. The potential is able to reproduce the variation in the lattice parameter with Si/Al ratio for faujasite obtained from literature and experiments reported in this work. We also report results of calculation with the proposed potential on zeolite A. Maximum deviation is 2.11\% which is for Si/Al = 1.18. The atomic positions are within 10−4 of the experimental crystallographic positions. It is also able to reproduce the pressure-volume relationship and isothermal compressibility. Experimental heat of adsorption of methane in faujasite as well as the adsorption isotherms are also reproduced well. Infra-red spectra for siliceous faujasite shows good agreement with experimental spectra. It is shown that the distribution of aluminum atoms in the lattice has only a marginal role in the value of the lattice parameter.",

keywords = "Coefficient of thermal expansion, IR spectra, Intermolecular potential, Isothermal compressibitlity, Lattice parameter, Zeolites",

author = "Thomas, \{Angela Mary\} and Shubhadeep Nag and Yadav, \{Dileep Kumar\} and Shrishti Uniyal and Sitharaman Uma and Yashonath Subramanian",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier Inc.",

year = "2020",

month = jun,

day = "15",

doi = "10.1016/j.micromeso.2020.110119",

language = "English",

volume = "300",

journal = "Microporous and Mesoporous Materials",

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TY - JOUR

T1 - A new empirical potential for zeolite with variable Si/Al ratio

T2 - Simulations vs. experiments

AU - Thomas, Angela Mary

AU - Nag, Shubhadeep

AU - Yadav, Dileep Kumar

AU - Uniyal, Shrishti

AU - Uma, Sitharaman

AU - Subramanian, Yashonath

PY - 2020/6/15

Y1 - 2020/6/15

N2 - A new empirical potential for zeolite framework is proposed as a function of Si/Al ratio. The potential is able to reproduce the variation in the lattice parameter with Si/Al ratio for faujasite obtained from literature and experiments reported in this work. We also report results of calculation with the proposed potential on zeolite A. Maximum deviation is 2.11% which is for Si/Al = 1.18. The atomic positions are within 10−4 of the experimental crystallographic positions. It is also able to reproduce the pressure-volume relationship and isothermal compressibility. Experimental heat of adsorption of methane in faujasite as well as the adsorption isotherms are also reproduced well. Infra-red spectra for siliceous faujasite shows good agreement with experimental spectra. It is shown that the distribution of aluminum atoms in the lattice has only a marginal role in the value of the lattice parameter.

AB - A new empirical potential for zeolite framework is proposed as a function of Si/Al ratio. The potential is able to reproduce the variation in the lattice parameter with Si/Al ratio for faujasite obtained from literature and experiments reported in this work. We also report results of calculation with the proposed potential on zeolite A. Maximum deviation is 2.11% which is for Si/Al = 1.18. The atomic positions are within 10−4 of the experimental crystallographic positions. It is also able to reproduce the pressure-volume relationship and isothermal compressibility. Experimental heat of adsorption of methane in faujasite as well as the adsorption isotherms are also reproduced well. Infra-red spectra for siliceous faujasite shows good agreement with experimental spectra. It is shown that the distribution of aluminum atoms in the lattice has only a marginal role in the value of the lattice parameter.

KW - Coefficient of thermal expansion

KW - IR spectra

KW - Intermolecular potential

KW - Isothermal compressibitlity

KW - Lattice parameter

KW - Zeolites

UR - https://www.scopus.com/pages/publications/85081658549

U2 - 10.1016/j.micromeso.2020.110119

DO - 10.1016/j.micromeso.2020.110119

M3 - Article

AN - SCOPUS:85081658549

SN - 1387-1811

VL - 300

JO - Microporous and Mesoporous Materials

JF - Microporous and Mesoporous Materials

M1 - 110119

ER -

A new empirical potential for zeolite with variable Si/Al ratio: Simulations vs. experiments

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Keywords

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