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Calculation of surface potentials of the silica-water interface using molecular dynamics: challenges and opportunities

Calculation of surface potentials of the silica-water interface using molecular dynamics: challenges and opportunities
Calculation of surface potentials of the silica-water interface using molecular dynamics: challenges and opportunities
Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica–water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.
0021-4922
1-10
Lowe, Benjamin
69b560bf-d230-4b2a-b103-8e2b485c58a7
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Green, Nicolas
d9b47269-c426-41fd-a41d-5f4579faa581
Shibuta, Yasushi
33a766b2-ad0e-431a-8adc-ccebdccb6906
Sakata, Toshiya
38e0a362-05f8-4ee9-b132-0cb1dbc2a407
Lowe, Benjamin
69b560bf-d230-4b2a-b103-8e2b485c58a7
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Green, Nicolas
d9b47269-c426-41fd-a41d-5f4579faa581
Shibuta, Yasushi
33a766b2-ad0e-431a-8adc-ccebdccb6906
Sakata, Toshiya
38e0a362-05f8-4ee9-b132-0cb1dbc2a407

Lowe, Benjamin, Skylaris, Chris-Kriton, Green, Nicolas, Shibuta, Yasushi and Sakata, Toshiya (2018) Calculation of surface potentials of the silica-water interface using molecular dynamics: challenges and opportunities. Japanese Journal of Applied Physics, 57 (4S), 1-10. (doi:10.7567/JJAP.57.04FM02).

Record type: Article

Abstract

Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica–water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.

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Calculation of surface potentials at the silica-water interface using molecular dynamics: Challenges and opportunities - Accepted Manuscript
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Accepted/In Press date: 27 December 2017
e-pub ahead of print date: 27 February 2018
Published date: April 2018
Additional Information: Previous AM uploaded was incorrect doc, replaced by SKR 12.00am 24/4/18

Identifiers

Local EPrints ID: 419931
URI: https://eprints.soton.ac.uk/id/eprint/419931
ISSN: 0021-4922
PURE UUID: f44ffe8e-e9b7-4322-9aea-685532141d5a
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433
ORCID for Nicolas Green: ORCID iD orcid.org/0000-0001-9230-4455

Catalogue record

Date deposited: 23 Apr 2018 16:31
Last modified: 31 May 2019 04:01

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Contributors

Author: Benjamin Lowe
Author: Nicolas Green ORCID iD
Author: Yasushi Shibuta
Author: Toshiya Sakata

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