Effective electrostatic forces between two neutral surfaces with surface charge separation: valence asymmetry and dielectric constant heterogeneity

Zhou, Shiqi

doi:10.1080/00268976.2022.2094296

Cited by 11 publications

(7 citation statements)

References 72 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In theoretical studies, simpler coarse-grained models are used, but essential features can be captured. Usually, the aqueous electrolyte solution is modeled by so-called primitive model (PM) [ 20 , 22 , 50 , 51 , 52 ], in which a water solvent is considered as a structureless continuum and shows its existence only through a high dielectric constant completely neglecting its hard core; some researches [ 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 ] pick up the hard core missed in the PM and use an appropriately high dielectric constant to reflect the electric dipole moment of the water molecule (such a model is called the solvent primitive model abbreviated as SPM). There are studies [ 61 , 62 ] that consider a semi-primitive model where the solvent is represented by hard spheres with a Yukawa attraction and a dielectric permittivity is also introduced to reflect the electrostatic shielding effect of water molecules; in a very recent study [ 63 ], one Lennard–Jones (LJ) sphere with a higher energy parameter is used to model the water molecule to reflect its strong polarity, both the LJ energy and size parameters are determined by reproducing the two experimentally measured a and b parameters in the van der Waals equation of the state of water.…”

Section: Introductionmentioning

confidence: 99%

“…The aim of the present work is to reproduce the experimentally observed capacitive behaviors of the aqueous EDLC with help from the classical density functional theory (CDFT) in which the water is modeled by a more realistic dipole dimer hard sphere model and the salt ions are approximated by charged hard spheres as in the PM. Compared with a large number of reports on the aqueous EDLC capacitance behaviors based on the PM [ 20 , 22 , 50 , 51 , 52 , 68 ] and SPM [ 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 ], the report of capacitance behaviors of the EDLC based on the dipole dimer hard sphere model for water is almost blank (instead of the EDLC capacitance behaviors, the literature [ 67 ] only reports the electrical double layer structure). So, the present report is necessary and urgent.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

RETRACTED: Capacitive Behavior of Aqueous Electrical Double Layer Based on Dipole Dimer Water Model

2022

View full text Add to dashboard Cite

The aim of the present paper is to investigate the possibility of using the dipole dimer as water model in describing the electrical double layer capacitor capacitance behaviors. Several points are confirmed. First, the use of the dipole dimer water model enables several experimental phenomena of aqueous electrical double layer capacitance to be achievable: suppress the differential capacitance values gravely overestimated by the hard sphere water model and continuum medium water model, respectively; reproduce the negative correlation effect between the differential capacitance and temperature, insensitivity of the differential capacitance to bulk electrolyte concentration, and camel–shaped capacitance–voltage curves; and more quantitatively describe the camel peak position of the capacitance–voltage curve and its dependence on the counter-ion size. Second, we fully illustrate that the electric dipole plays an irreplaceable role in reproducing the above experimentally confirmed capacitance behaviors and the previous hard sphere water model without considering the electric dipole is simply not competent. The novelty of the paper is that it shows the potential of the dipole dimer water model in helping reproduce experimentally verified aqueous electric double layer capacitance behaviors. One can expect to realize this potential by properly selecting parameters such as the dimer site size, neutral interaction, residual dielectric constant, etc.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

RETRACTED: Capacitive Behavior of Aqueous Electrical Double Layer Based on Dipole Dimer Water Model

2022

View full text Add to dashboard Cite

show abstract

“…The stability of colloidal particles in aqueous suspensions is intrinsically connected with their surface charge density, which is controlled by the pH of the solution. Similarly, the activity of many biologically relevant proteins and polyelectrolytes is influenced by the solution’s pH and ionic strength. ,,− A quantitative understanding of charge regulation in such complex systems is therefore crucial for a wide range of industrial and medical applications.…”

Section: Introductionmentioning

confidence: 99%

On the Validity of Constant pH Simulations

Bakhshandeh,

Levin

2024

J. Chem. Theory Comput.

View full text Add to dashboard Cite

Constant pH (cpH) simulations are now a standard tool for investigating charge regulation in coarse-grained models of polyelectrolytes and colloidal systems. Originally developed for studying solutions with implicit ions, extending this method to systems with explicit ions or solvents presents several challenges. Ensuring proper charge neutrality within the simulation cell requires performing titration moves in sync with the insertion or deletion of ions, a crucial aspect often overlooked in the literature. Contrary to the prevailing views, cpH simulations are inherently grand-canonical, meaning that the controlled pH is that of the reservoir. The presence of the Donnan potential between the implicit reservoir and the simulation cell introduces significant differences between titration curves calculated for open and closed systems; the pH of an isolated (closed) system is different from the pH of the reservoir for the same protonation state of the polyelectrolyte. To underscore this point, in this paper, we will compare the titration curves calculated using the usual cpH algorithm with those from the exact canonical simulation algorithm. In the latter case, titration moves adhere to the correct detailed balance condition, and pH is calculated using the recently introduced surface Widom insertion algorithm. Our findings reveal a very significant difference between the titration isotherms obtained using the standard cpH algorithm and the canonical titration algorithm, emphasizing the importance of using the correct simulation approach when studying charge regulation of polyelectrolytes, proteins, and colloidal particles.

show abstract

“…Similarly the activity of many biologically relevant proteins and polyelectrolytes is controlled by the solution's pH and ionic strength. 1–18 Quantitative understanding of charge regulation in such complex systems is, therefore, of paramount importance in a wide range of industrial and medical applications. For some simple colloidal systems with a regular distribution of surface active groups, one can use the Poisson–Boltzmann theory with the charge regulation boundary condition to study the particle protonation state.…”

Section: Introductionmentioning

confidence: 99%