Molecular ordering of ethanol at the calcite surface

Publication: Research - peer-reviewJournal article – Annual report year: 2012

Standard

Molecular ordering of ethanol at the calcite surface. / Pasarín, I.S.; Yang, M.; Bovet, Nicolas Emile; Glyvradal, Magni; Nielsen, Martin Meedom; Bohr, Jakob; Feidenhans'l, R.; Stipp, Susan Louise Svane.

In: Langmuir, Vol. 28, No. 5, 2012, p. 2545-2550.

Publication: Research - peer-reviewJournal article – Annual report year: 2012

Harvard

Pasarín, IS, Yang, M, Bovet, NE, Glyvradal, M, Nielsen, MM, Bohr, J, Feidenhans'l, R & Stipp, SLS 2012, 'Molecular ordering of ethanol at the calcite surface' Langmuir, vol 28, no. 5, pp. 2545-2550., 10.1021/la2021758

APA

Pasarín, I. S., Yang, M., Bovet, N. E., Glyvradal, M., Nielsen, M. M., Bohr, J., ... Stipp, S. L. S. (2012). Molecular ordering of ethanol at the calcite surface. Langmuir, 28(5), 2545-2550. 10.1021/la2021758

CBE

Pasarín IS, Yang M, Bovet NE, Glyvradal M, Nielsen MM, Bohr J, Feidenhans'l R, Stipp SLS. 2012. Molecular ordering of ethanol at the calcite surface. Langmuir. 28(5):2545-2550. Available from: 10.1021/la2021758

MLA

Pasarín, I.S. et al."Molecular ordering of ethanol at the calcite surface". Langmuir. 2012, 28(5). 2545-2550. Available: 10.1021/la2021758

Vancouver

Pasarín IS, Yang M, Bovet NE, Glyvradal M, Nielsen MM, Bohr J et al. Molecular ordering of ethanol at the calcite surface. Langmuir. 2012;28(5):2545-2550. Available from: 10.1021/la2021758

Author

Pasarín, I.S.; Yang, M.; Bovet, Nicolas Emile; Glyvradal, Magni; Nielsen, Martin Meedom; Bohr, Jakob; Feidenhans'l, R.; Stipp, Susan Louise Svane / Molecular ordering of ethanol at the calcite surface.

In: Langmuir, Vol. 28, No. 5, 2012, p. 2545-2550.

Publication: Research - peer-reviewJournal article – Annual report year: 2012

Bibtex

@article{6de29eef9abd41c1acb7814bff242d29,
title = "Molecular ordering of ethanol at the calcite surface",
keywords = "Atomic force microscopy, Carbonate minerals, Ethanol, Functional groups, Molecular dynamics, Molecules, Calcite",
publisher = "American Chemical Society",
author = "I.S. Pasarín and M. Yang and Bovet, {Nicolas Emile} and Magni Glyvradal and Nielsen, {Martin Meedom} and Jakob Bohr and R. Feidenhans'l and Stipp, {Susan Louise Svane}",
year = "2012",
doi = "10.1021/la2021758",
volume = "28",
number = "5",
pages = "2545--2550",
journal = "Langmuir",
issn = "0743-7463",

}

RIS

TY - JOUR

T1 - Molecular ordering of ethanol at the calcite surface

A1 - Pasarín,I.S.

A1 - Yang,M.

A1 - Bovet,Nicolas Emile

A1 - Glyvradal,Magni

A1 - Nielsen,Martin Meedom

A1 - Bohr,Jakob

A1 - Feidenhans'l,R.

A1 - Stipp,Susan Louise Svane

AU - Pasarín,I.S.

AU - Yang,M.

AU - Bovet,Nicolas Emile

AU - Glyvradal,Magni

AU - Nielsen,Martin Meedom

AU - Bohr,Jakob

AU - Feidenhans'l,R.

AU - Stipp,Susan Louise Svane

PB - American Chemical Society

PY - 2012

Y1 - 2012

N2 - To produce biominerals, such as shells, bones, and teeth, living beings create organic compounds that control the growth of the solid phase. Investigating the atomic scale behavior of individual functional groups at the mineral-fluid interface provides fundamental information that is useful for constructing accurate predictive models for natural systems. Previous investigations of the activity of coccolith-associated polysaccharides (CAP) on calcite, using atomic force microscopy (AFM) [ Henriksen, K., Young, J. R., Bown, P. R., and Stipp, S. L. S.Palentology 2004, 43 (Part 3), 725-743 ] and molecular dynamics (MD) modeling [ Yang, M., Stipp, S. L. S., and Harding, J. H.Cryst. Growth Des. 2008, 8 (11), 4066-4074 ], have suggested that OH functional groups control polysaccharide attachment. The purpose of this work was to characterize, using X-ray reflectivity (XR) combined with molecular dynamics (MD) simulations, the structuring on calcite of a layer of the simplest carbon chain molecule that contains an OH group, ethanol (CH 3-CH2-OH). We found evidence that EtOH forms a highly ordered structure at the calcite surface, where the first layer molecules bond with calcite. The ethanol molecules stand up perpendicularly at the interface or nearly so. As a consequence, the fatty, CH3 ends form a new surface, about 6 Å from the termination of the bulk calcite, and beyond that, there is a thin gap where ethanol density is low. Following is a more disordered layer that is two to three ethanol molecules thick, about 14 Å, where density more resembles that of bulk liquid ethanol. The good agreement between theory and experiment gives confidence that a theoretical approach can offer information about behavior in more complex systems. © 2012 American Chemical Society.

AB - To produce biominerals, such as shells, bones, and teeth, living beings create organic compounds that control the growth of the solid phase. Investigating the atomic scale behavior of individual functional groups at the mineral-fluid interface provides fundamental information that is useful for constructing accurate predictive models for natural systems. Previous investigations of the activity of coccolith-associated polysaccharides (CAP) on calcite, using atomic force microscopy (AFM) [ Henriksen, K., Young, J. R., Bown, P. R., and Stipp, S. L. S.Palentology 2004, 43 (Part 3), 725-743 ] and molecular dynamics (MD) modeling [ Yang, M., Stipp, S. L. S., and Harding, J. H.Cryst. Growth Des. 2008, 8 (11), 4066-4074 ], have suggested that OH functional groups control polysaccharide attachment. The purpose of this work was to characterize, using X-ray reflectivity (XR) combined with molecular dynamics (MD) simulations, the structuring on calcite of a layer of the simplest carbon chain molecule that contains an OH group, ethanol (CH 3-CH2-OH). We found evidence that EtOH forms a highly ordered structure at the calcite surface, where the first layer molecules bond with calcite. The ethanol molecules stand up perpendicularly at the interface or nearly so. As a consequence, the fatty, CH3 ends form a new surface, about 6 Å from the termination of the bulk calcite, and beyond that, there is a thin gap where ethanol density is low. Following is a more disordered layer that is two to three ethanol molecules thick, about 14 Å, where density more resembles that of bulk liquid ethanol. The good agreement between theory and experiment gives confidence that a theoretical approach can offer information about behavior in more complex systems. © 2012 American Chemical Society.

KW - Atomic force microscopy

KW - Carbonate minerals

KW - Ethanol

KW - Functional groups

KW - Molecular dynamics

KW - Molecules

KW - Calcite

U2 - 10.1021/la2021758

DO - 10.1021/la2021758

JO - Langmuir

JF - Langmuir

SN - 0743-7463

IS - 5

VL - 28

SP - 2545

EP - 2550

ER -