The University of Southampton
University of Southampton Institutional Repository

Molecular dynamics simulation of potentiometric sensor response: Effect of biomolecules, surface morphology and surface charge

Molecular dynamics simulation of potentiometric sensor response: Effect of biomolecules, surface morphology and surface charge
Molecular dynamics simulation of potentiometric sensor response: Effect of biomolecules, surface morphology and surface charge
The silica-water interface is critical to many modern technologies in chemical engineering and biosensing. One technology used commonly in biosensors, the potentiometric sensor, operates by measuring changes in electric potential due to changes in the interfacial electric field. Predictive modelling of this response caused by surface binding of biomolecules remains highly challenging. In this work, through the most extensive molecular dynamics simulation of the silica-water interfacial potential and electric field to-date, we report novel prediction and explanation of the effects of nano-morphology on sensor response. Amorphous silica demonstrated a larger potentiometric response than an equivalent crystalline silica model due to increased sodium adsorption, in agreement with experiments showing improved sensor response with nano-texturing. We provide proof-of-concept that molecular dynamics can be used as a complementary tool for potentiometric biosensor response prediction. Effects that are conventionally neglected, such as surface morphology, water polarisation, biomolecule dynamics and finite-size effects are explicitly modelled.
2040-3364
8650-8666
Lowe, Benjamin Mark
69b560bf-d230-4b2a-b103-8e2b485c58a7
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Green, Nicolas G.
d9b47269-c426-41fd-a41d-5f4579faa581
Shibuta, Yasushi
33a766b2-ad0e-431a-8adc-ccebdccb6906
Sakata, Toshiya
38e0a362-05f8-4ee9-b132-0cb1dbc2a407
Lowe, Benjamin Mark
69b560bf-d230-4b2a-b103-8e2b485c58a7
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Green, Nicolas G.
d9b47269-c426-41fd-a41d-5f4579faa581
Shibuta, Yasushi
33a766b2-ad0e-431a-8adc-ccebdccb6906
Sakata, Toshiya
38e0a362-05f8-4ee9-b132-0cb1dbc2a407

Lowe, Benjamin Mark, Skylaris, Chris-Kriton, Green, Nicolas G., Shibuta, Yasushi and Sakata, Toshiya (2018) Molecular dynamics simulation of potentiometric sensor response: Effect of biomolecules, surface morphology and surface charge. Nanoscale, 10 (18), 8650-8666. (doi:10.1039/C8NR00776D).

Record type: Article

Abstract

The silica-water interface is critical to many modern technologies in chemical engineering and biosensing. One technology used commonly in biosensors, the potentiometric sensor, operates by measuring changes in electric potential due to changes in the interfacial electric field. Predictive modelling of this response caused by surface binding of biomolecules remains highly challenging. In this work, through the most extensive molecular dynamics simulation of the silica-water interfacial potential and electric field to-date, we report novel prediction and explanation of the effects of nano-morphology on sensor response. Amorphous silica demonstrated a larger potentiometric response than an equivalent crystalline silica model due to increased sodium adsorption, in agreement with experiments showing improved sensor response with nano-texturing. We provide proof-of-concept that molecular dynamics can be used as a complementary tool for potentiometric biosensor response prediction. Effects that are conventionally neglected, such as surface morphology, water polarisation, biomolecule dynamics and finite-size effects are explicitly modelled.

Text
accepted manuscript C8NR00776D bml comments - Accepted Manuscript
Available under License Creative Commons Attribution.
Download (4MB)
Text
c8nr00776d - Version of Record
Available under License Creative Commons Attribution.
Download (3MB)

More information

Accepted/In Press date: 28 March 2018
e-pub ahead of print date: 16 April 2018
Published date: 14 May 2018

Identifiers

Local EPrints ID: 420159
URI: https://eprints.soton.ac.uk/id/eprint/420159
ISSN: 2040-3364
PURE UUID: d3283eb3-12fd-4b78-a272-f529fc006cbc
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433
ORCID for Nicolas G. Green: ORCID iD orcid.org/0000-0001-9230-4455

Catalogue record

Date deposited: 27 Apr 2018 16:30
Last modified: 23 Sep 2019 17:06

Export record

Altmetrics

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of https://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×