Adsorption energetics of potassium sulfate dye inclusion crystals

Damien J. Carter; Andrew L. Rohl; Julian D. Gale; Andrew M. Fogg; Richard W. Gurney; Bart Kahr

doi:10.1016/S0022-2860(02)00511-2

Adsorption energetics of potassium sulfate dye inclusion crystals

Damien J. Carter, Andrew L. Rohl, Julian D. Gale, Andrew M. Fogg, Richard W. Gurney, Bart Kahr

Chemistry

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

Abstract

Potassium sulfate crystals orient and overgrow 2-aminobenzenesulfonate, among many other sulfonated aromatic compounds, on particular facets during growth from solution. Energies associated with adsorption were calculated using the program MARVIN in order to assess the mechanisms of the face-specific recognition phenomena. Comparisons between computations for fixed and relaxed surfaces are presented for those faces in a common zone parallel to [001]. The energy required to remove ions from the surface to accommodate the docking molecule is calculated and it shows that this energy is a significant contribution to the overall docking energy.

Original language	English (US)
Pages (from-to)	65-73
Number of pages	9
Journal	Journal of Molecular Structure
Volume	647
Issue number	1-3
DOIs	https://doi.org/10.1016/S0022-2860(02)00511-2
State	Published - Feb 28 2003

Keywords

Adsorption
Crystal growth
Mixed crystals
Molecular modeling
Potassium sulfate

ASJC Scopus subject areas

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

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10.1016/S0022-2860(02)00511-2

Cite this

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title = "Adsorption energetics of potassium sulfate dye inclusion crystals",

abstract = "Potassium sulfate crystals orient and overgrow 2-aminobenzenesulfonate, among many other sulfonated aromatic compounds, on particular facets during growth from solution. Energies associated with adsorption were calculated using the program MARVIN in order to assess the mechanisms of the face-specific recognition phenomena. Comparisons between computations for fixed and relaxed surfaces are presented for those faces in a common zone parallel to [001]. The energy required to remove ions from the surface to accommodate the docking molecule is calculated and it shows that this energy is a significant contribution to the overall docking energy.",

keywords = "Adsorption, Crystal growth, Mixed crystals, Molecular modeling, Potassium sulfate",

author = "Carter, {Damien J.} and Rohl, {Andrew L.} and Gale, {Julian D.} and Fogg, {Andrew M.} and Gurney, {Richard W.} and Bart Kahr",

note = "Funding Information: BK thanks the US National Science Foundation and the Petroleum Research Fund of the American Chemical Society. JDG and ALR are indebted to the Australian Research Council for an International Researcher Exchange Scheme grant. Finally JDG is grateful to the Royal Society for a University Research Fellowship.",

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doi = "10.1016/S0022-2860(02)00511-2",

language = "English (US)",

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pages = "65--73",

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T1 - Adsorption energetics of potassium sulfate dye inclusion crystals

AU - Carter, Damien J.

AU - Rohl, Andrew L.

AU - Gale, Julian D.

AU - Fogg, Andrew M.

AU - Gurney, Richard W.

AU - Kahr, Bart

N1 - Funding Information: BK thanks the US National Science Foundation and the Petroleum Research Fund of the American Chemical Society. JDG and ALR are indebted to the Australian Research Council for an International Researcher Exchange Scheme grant. Finally JDG is grateful to the Royal Society for a University Research Fellowship.

PY - 2003/2/28

Y1 - 2003/2/28

N2 - Potassium sulfate crystals orient and overgrow 2-aminobenzenesulfonate, among many other sulfonated aromatic compounds, on particular facets during growth from solution. Energies associated with adsorption were calculated using the program MARVIN in order to assess the mechanisms of the face-specific recognition phenomena. Comparisons between computations for fixed and relaxed surfaces are presented for those faces in a common zone parallel to [001]. The energy required to remove ions from the surface to accommodate the docking molecule is calculated and it shows that this energy is a significant contribution to the overall docking energy.

AB - Potassium sulfate crystals orient and overgrow 2-aminobenzenesulfonate, among many other sulfonated aromatic compounds, on particular facets during growth from solution. Energies associated with adsorption were calculated using the program MARVIN in order to assess the mechanisms of the face-specific recognition phenomena. Comparisons between computations for fixed and relaxed surfaces are presented for those faces in a common zone parallel to [001]. The energy required to remove ions from the surface to accommodate the docking molecule is calculated and it shows that this energy is a significant contribution to the overall docking energy.

KW - Adsorption

KW - Crystal growth

KW - Mixed crystals

KW - Molecular modeling

KW - Potassium sulfate

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DO - 10.1016/S0022-2860(02)00511-2

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SP - 65

EP - 73

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 1-3

ER -

Adsorption energetics of potassium sulfate dye inclusion crystals

Abstract

Keywords

ASJC Scopus subject areas

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