ORCID Profile
0000-0002-3922-252X
Current Organisations
University of Sydney
,
University of New South Wales
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Publisher: American Chemical Society (ACS)
Date: 16-05-2022
Abstract: In this work, we describe a new Monte Carlo (MC) simulation method to investigate highly coupled fluids in confined geometries at a constant chemical potential. This method is based on so-called multi-scale Hamiltonian methods, wherein the chemical potential is determined using a more amenable Hamiltonian for a fluid in an "outer" region, which facilitates standard methods, such as grand canonical MC simulations or Widom's particle insertion method. The (inner region) fluid of interest is placed in diffusive contact with the simpler outer fluid via a boundary zone wherein the Hamiltonian is transformed. The current method utilizes an ideal fluid for the outer regions, which allows for implicit rather than explicit simulations. Only the boundary and inner region need explicit consideration hence, the nomenclature used is boundary-Monte Carlo. We illustrate the utility of the method for simple neutral and charged fluids in cylindrical and planar pores. In the latter case, we use a dense room-temperature ionic liquid model and illustrate how the boundary zone establishes a proper Donnan equilibrium between inner and outer fluids in the presence of charged planar electrodes. Thus, the method allows direct calculation of properties such as the differential capacitance, without the need for additional difficult calculations of the requisite Donnan potential.
Publisher: Elsevier BV
Date: 2023
Publisher: AIP Publishing
Date: 03-11-2020
DOI: 10.1063/5.0025548
Abstract: 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.
Publisher: American Chemical Society (ACS)
Date: 30-10-2019
Abstract: We describe a new
Publisher: Elsevier BV
Date: 11-2016
Publisher: Elsevier BV
Date: 04-2014
No related grants have been discovered for Phuong Vo.