A semi-GCMC simulation study of electrolytic capacitors with adsorbed titrating peptides

Summary, in English

We use semi-grand canonical Monte Carlo simulations to study an electrolytic capacitor with an adsorbed peptide on the electrode surfaces. Only homogeneous peptides are considered, consisting of only a single residue type. We find that the classical double-hump camel-shaped differential capacitance in such systems is augmented by the addition of a third peak, due to the capacitance contribution of the peptide, essentially superimposed on the salt contribution. This mechanistic picture is justified using a simple mean-field analysis. We find that the position of this third peak can be tuned to various surface potential values by adjusting the ambient pH of the electrolyte solution. We investigate the effect of changing the residue type and the concentration of the adsorbed peptide and of the supporting electrolyte. Varying the residue species and pH allows one to modify the capacitance profile as a function of surface potential, facilitating the design of varying discharging patterns for the capacitor.

• Author: Phuong Vo; Jan Forsman; Clifford E. Woodward
• Department/s: Computational Chemistry
• Publishing year: 2020
• Language: English
• Publication/Series: Journal of Chemical Physics
• Volume: 153
• Issue: 17
• Links: http://dx.doi.org/10.1063/5.0025548
• Document type: Journal article
• Publisher: American Institute of Physics (AIP)
• Topic: Physical Chemistry (including Surface- and Colloid Chemistry)
• Status: Published
• ISBN/ISSN/Other: ISSN: 0021-9606