Extensions of the Poisson-Boltzmann Theory to the study of the differential capacitance of an electrical double layer

• Grant number: 17/21772-2
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: August 01, 2018
• End date: April 30, 2021
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Sidney Jurado de Carvalho
• Grantee: Guilherme Volpe Bossa
• Host Institution: Instituto de Biociências, Letras e Ciências Exatas (IBILCE). Universidade Estadual Paulista (UNESP). Campus de São José do Rio Preto. São José do Rio Preto , SP, Brazil

Abstract

The differential capacitance of an electrical double layer is a topic of great impor-tance to develop more efficient and environment-friendly energy storage devices. In addition to electrostatic interactions, several theoretical and experimental works have suggested that the differential capacitance is affected by a complex interplay of ion-specific effects and solvent-mediated hydration interactions. In line with this, in this project we present a theoretical model that incorporates these contributions into the Poisson-Boltzmann formalism by means of soft Yukawa potentials and non-ideal entropic contributions. More precisely, we focus on a flat planar surface (electrode) exposed to an electrolytic solution of uniform dielectric constant. For such a scenario, we use the Mean-Field approximation and Monte Carlo Simulations to analyze how the differential capacitance is influenced by electrostatic and hydration interactions, andby ions of unequal sizes. We also investigate the role played by the salt concentration on theso-called camel-shape to bell-shape transition that usually takes place at the point of zero charge density. (AU)

Scientific publications

(14)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

SPAIGHT, JOHN; DOWNING, RACHEL; MAY, SYLVIO; DE CARVALHO, SIDNEY J.; BOSSA, GUILHERME VOLPE. Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentials. Physical Review E, v. 101, n. 5, MAY 8 2020. (17/21772-2, 18/01841-2)

BOSSA, V, GUILHERME; CAETANO, DANIEL L. Z.; DE CARVALHO, SIDNEY J.; BOHINC, KLEMEN; MAY, SYLVIO. Modeling the camel-to-bell shape transition of the differential capacitance using mean-field theory and Monte Carlo simulations. EUROPEAN PHYSICAL JOURNAL E, v. 41, n. 9, SEP 27 2018. (17/21772-2, 18/01841-2)

DOWNING, RACHEL; BERNTSON, BJORN K.; BOSSA, GUILHERME V.; MAY, SYLVIO. Differential capacitance of ionic liquids according to lattice-gas mean-field model with nearest-neighbor interactions. Journal of Chemical Physics, v. 149, n. 20, NOV 28 2018. (17/21772-2)

QUADRE, AMANDA B.; DE CARVALHO, SIDNEY J.; BOSSA, GUILHERME VOLPE. How charge regulation and ion-surface affinity affect the differential capacitance of an electrical double layer. Physical Chemistry Chemical Physics, v. 22, n. 32, p. 18229-18238, AUG 28 2020. (17/21772-2, 18/22382-6, 18/01841-2)

DOWNING, RACHEL; BOSSA, GUILHERME VOLPE; MAY, SYLVIO. Saddle-curvature instability of lipid bilayer induced by amphipathic peptides: a molecular model. SOFT MATTER, v. 16, n. 21, p. 5032-5043, JUN 7 2020. (17/21772-2)

SPAIGHT, JOHN; DOWNING, RACHEL; MAY, SYLVIO; DE CARVALHO, SIDNEY J.; BOSSA, GUILHERME VOLPE. Modeling hydration-mediated ion-ion interactions in electrolytes through oscillating Yukawa potentials. PHYSICAL REVIEW E, v. 101, n. 5, p. 12-pg., 2020-05-08. (17/21772-2, 18/01841-2)

BOSSA, GUILHERME VOLPE; GUNDERSON, SEAN; DOWNING, RACHEL; MAY, SYLVIO. Role of Transmembrane Proteins for Phase Separation and Domain Registration in Asymmetric Lipid Bilayers. BIOMOLECULES, v. 9, n. 8, AUG 2019. (17/21772-2)

BOSSA, V, GUILHERME; CAETANO, DANIEL L. Z.; DE CARVALHO, SIDNEY J.; MAY, SYLVIO. Differential capacitance of an electrical double layer with asymmetric ion sizes in the presence of hydration interactions. Electrochimica Acta, v. 321, OCT 20 2019. (17/21772-2, 18/01841-2)

CAETANO, DANIEL L. Z.; CARVALHO, SIDNEY J. DE; V. BOSSA, GUILHERME; MAY, SYLVIO. Monte Carlo simulations and mean-field modeling of electric double layers at weakly and moderately charged spherical macroions. Physical Review E, v. 104, n. 3, SEP 23 2021. (18/01841-2, 19/19662-0, 13/08293-7, 17/21772-2)

DOWNING, RACHEL; BOSSA, GUILHERME VOLPE; MAY, SYLVIO. The Role of Ion-Ion Correlations for the Differential Capacitance of Ionic Liquids. Journal of Physical Chemistry C, v. 122, n. 50, p. 28537-28544, DEC 20 2018. (17/21772-2)

BOSSA, GUILHERME VOLPE; DOWNING, RACHEL; ABRAMS, JACOB; BERNTSON, BJORN K.; MAY, SYLVIO. Differential Capacitance of Electrolytes at Weakly Curved Electrodes. Journal of Physical Chemistry C, v. 123, n. 2, p. 1127-1135, JAN 17 2019. (17/21772-2)

BOSSA, GUILHERME VOLPE; MAY, SYLVIO. Debye-Huckel Free Energy of an Electric Double Layer with Discrete Charges Located at a Dielectric Interface. MEMBRANES, v. 11, n. 2, FEB 2021. (17/21772-2)

BOSSA, GUILHERME VOLPE; MAY, SYLVIO. Stability of ionic liquid modeled by composite Coulomb-Yukawa potentials. PHYSICAL REVIEW RESEARCH, v. 2, n. 3, AUG 18 2020. (17/21772-2)

BOSSA, GUILHERME VOLPE; MAY, SYLVIO. Integral Representation of Electrostatic Interactions inside a Lipid Membrane. Molecules, v. 25, n. 17, p. 15-pg., 2020-09-01. (17/21772-2)