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Condensation at a charged surface a molecular dynamics investigation of the Stern layer for water-silica interfaces

S. Hocine 1 R. Hartkamp B. Siboulet B. Coasne Jean-François Dufrêche M. Duvail
1 CEA-DES (ex-DEN) - CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire)
Abstract : We investigate the Stern layer of charged silica-water interfaces by calculating the ion-surface interactions with biased molecular dynamics (Umbrella-Sampling) This allows to determine the ion surface interaction profiles where from ensue association constants. We varied hydrophilicity of silica surface by varying the number of silanols on the surface. Each surface has a single charge on deprotonated oxygen qOc= -1 e
Keywords : Stern layer molecular dynamics Potential of mean force association constants mean residence time
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Conference papers
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https://hal-cea.archives-ouvertes.fr/cea-02431797
Contributor : Amplexor Amplexor <>
Submitted on : Wednesday, January 8, 2020 - 10:50:52 AM
Last modification on : Monday, May 11, 2020 - 4:12:08 PM

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  • HAL Id : cea-02431797, version 1

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S. Hocine, R. Hartkamp, B. Siboulet, B. Coasne, Jean-François Dufrêche, et al.. Condensation at a charged surface a molecular dynamics investigation of the Stern layer for water-silica interfaces. Ballard Conference 2016, Apr 2016, Montpellier, France. ⟨cea-02431797⟩

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