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

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.

More information

Identifiers

ORCID for Chris-Kriton Skylaris: orcid.org/0000-0003-0258-3433

ORCID for Nicolas G. Green: orcid.org/0000-0001-9230-4455

Catalogue record

Export record

Altmetrics