First-Principles Prediction of Surface Wetting

Research output: Contribution to journal › Journal article › Research › peer-review

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First-Principles Prediction of Surface Wetting. / Andersson, M. P.; Hassenkam, T.; Matthiesen, J.; Nikolajsen, L.; Okhrimenko, D.; Dobberschuetz, S.; Stipp, S. L. S.

In: Langmuir, Vol. 36, No. 42, 2020, p. 12451-12459.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Andersson, MP, Hassenkam, T, Matthiesen, J, Nikolajsen, L, Okhrimenko, D, Dobberschuetz, S & Stipp, SLS 2020, 'First-Principles Prediction of Surface Wetting', Langmuir, vol. 36, no. 42, pp. 12451-12459. https://doi.org/10.1021/acs.langmuir.0c01241

APA

Andersson, M. P., Hassenkam, T., Matthiesen, J., Nikolajsen, L., Okhrimenko, D., Dobberschuetz, S., & Stipp, S. L. S. (2020). First-Principles Prediction of Surface Wetting. Langmuir, 36(42), 12451-12459. https://doi.org/10.1021/acs.langmuir.0c01241

Vancouver

Andersson MP, Hassenkam T, Matthiesen J, Nikolajsen L, Okhrimenko D, Dobberschuetz S et al. First-Principles Prediction of Surface Wetting. Langmuir. 2020;36(42):12451-12459. https://doi.org/10.1021/acs.langmuir.0c01241

Author

Andersson, M. P. ; Hassenkam, T. ; Matthiesen, J. ; Nikolajsen, L. ; Okhrimenko, D. ; Dobberschuetz, S. ; Stipp, S. L. S. / First-Principles Prediction of Surface Wetting. In: Langmuir. 2020 ; Vol. 36, No. 42. pp. 12451-12459.

Bibtex

@article{f43e7d0d700a4fa8bee6c85e1ad44ec8,
title = "First-Principles Prediction of Surface Wetting",
abstract = "We have developed a method for predicting the solvation contribution to solid-liquid interfacial tension (IFT) based on density functional theory and the implicit solvent model COSMO-RS. Our method can be used to predict wetting behavior for a solid surface in contact with two liquids. We benchmarked our method against measurements of contact angle from water-inoil on silica wafers and a range of self-assembled monolayers (SAMs) with different compositions, ranging from oil-wet to water-wet. We also compared our predictions to literature data for wetting of a polydimethylsilane surface. By explicitly including deprotonation for silica surfaces and carboxylic acid SAMs, very good agreement was obtained with experimental data for nearly all surfaces. Poor agreement was found for amine-terminated SAMs, which could be the result of both method and model insufficiencies and impurities known to be present for such surfaces. Solid-liquid IFT cannot be measured directly, making predictions such as from our method all the more important.",
keywords = "CONTACT-ANGLE, INTERFACIAL-TENSION, WATER, ADSORPTION, CALCITE, ENERGY, APPROXIMATION",
author = "Andersson, {M. P.} and T. Hassenkam and J. Matthiesen and L. Nikolajsen and D. Okhrimenko and S. Dobberschuetz and Stipp, {S. L. S.}",
year = "2020",
doi = "10.1021/acs.langmuir.0c01241",
language = "English",
volume = "36",
pages = "12451--12459",
journal = "Langmuir",
issn = "0743-7463",
publisher = "American Chemical Society",
number = "42",

}

RIS

TY - JOUR

T1 - First-Principles Prediction of Surface Wetting

AU - Andersson, M. P.

AU - Hassenkam, T.

AU - Matthiesen, J.

AU - Nikolajsen, L.

AU - Okhrimenko, D.

AU - Dobberschuetz, S.

AU - Stipp, S. L. S.

PY - 2020

Y1 - 2020

N2 - We have developed a method for predicting the solvation contribution to solid-liquid interfacial tension (IFT) based on density functional theory and the implicit solvent model COSMO-RS. Our method can be used to predict wetting behavior for a solid surface in contact with two liquids. We benchmarked our method against measurements of contact angle from water-inoil on silica wafers and a range of self-assembled monolayers (SAMs) with different compositions, ranging from oil-wet to water-wet. We also compared our predictions to literature data for wetting of a polydimethylsilane surface. By explicitly including deprotonation for silica surfaces and carboxylic acid SAMs, very good agreement was obtained with experimental data for nearly all surfaces. Poor agreement was found for amine-terminated SAMs, which could be the result of both method and model insufficiencies and impurities known to be present for such surfaces. Solid-liquid IFT cannot be measured directly, making predictions such as from our method all the more important.

AB - We have developed a method for predicting the solvation contribution to solid-liquid interfacial tension (IFT) based on density functional theory and the implicit solvent model COSMO-RS. Our method can be used to predict wetting behavior for a solid surface in contact with two liquids. We benchmarked our method against measurements of contact angle from water-inoil on silica wafers and a range of self-assembled monolayers (SAMs) with different compositions, ranging from oil-wet to water-wet. We also compared our predictions to literature data for wetting of a polydimethylsilane surface. By explicitly including deprotonation for silica surfaces and carboxylic acid SAMs, very good agreement was obtained with experimental data for nearly all surfaces. Poor agreement was found for amine-terminated SAMs, which could be the result of both method and model insufficiencies and impurities known to be present for such surfaces. Solid-liquid IFT cannot be measured directly, making predictions such as from our method all the more important.

KW - CONTACT-ANGLE

KW - INTERFACIAL-TENSION

KW - WATER

KW - ADSORPTION

KW - CALCITE

KW - ENERGY

KW - APPROXIMATION

U2 - 10.1021/acs.langmuir.0c01241

DO - 10.1021/acs.langmuir.0c01241

M3 - Journal article

C2 - 32975124

VL - 36

SP - 12451

EP - 12459

JO - Langmuir

JF - Langmuir

SN - 0743-7463

IS - 42

ER -

ID: 253072753