A new method suitable for calculating accurately wetting temperature over a wide range of conditions: Based on the adaptation of continuation algorithm to classical DFT

Zhou, Shiqi

doi:10.1016/j.jpcs.2017.06.024

Cited by 24 publications

(4 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The latter factor is, however, crucial for dense ionic systems. − In computer simulations, these correlation effects are naturally accounted for; however, the simulation method is subjected to high calculation expense and the problem of divergence. − In contrast to the mean-field type theories, the classical density functional theory (CDFT) addresses the correlation effect by confirmed approximations, and its validity for the structure and thermodynamic properties of the EDL is assured using reasonably accurate input information (mainly bulk second-order direct correlation function and bulk free energy density) and repeatedly confirmed − by comparison with “exact” simulation results. The CDFT approach is currently the most effective method in dealing with inhomogeneous electrostatic systems − and neutral systems. − …”

Section: Introductionmentioning

confidence: 99%

How Ion Size influences Energy Storage in Cylindrical Nanoporous Supercapacitors

Zhou

2019

J. Phys. Chem. C

View full text Add to dashboard Cite

The present study is performed on the way and mechanism by which ion size changes curves of differential electrical capacitance (C d ) vs surface charge strength |σ| and energy storage density E vs applied voltage U of an electrical double layer (EDL) formed inside a cylindrical pore electrode. Several valuable findings are made. (i) The C d −|σ| curve generally rises as a result of solvent granularity, which combined with simultaneous higher ion (whether counter-or co-ion) size and higher electrolyte bulk concentration, causing obvious overall morphology change of the curve. (ii) Smaller counterion always raises greatly both C d and E, whereas the co-ion size only has a very weak influence on C d over a range of |σ| around zero, and has almost no influence on E. (iii) One higher counterion electrical valence helps in raising both C d and E, but the electrolyte bulk concentration has no obvious influence on both C d and E in the presence of a higher valence counterion. (iv) The change rate of E with σ exhibits an inflection point at an appropriately large value of |σ| if the counterion valence is not too high (for example, bivalence), and simultaneously the counterion diameter increases. The above findings and relevant mechanisms can be explained reasonably by the changes of ions local distributions in the EDL and their adsorption capacities.

show abstract

Section: Introductionmentioning

confidence: 99%

How Ion Size influences Energy Storage in Cylindrical Nanoporous Supercapacitors

Zhou

2019

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

“…During the past several decades the CDFT approach has evolved into one powerful and quantitative analytical tool for inhomogeneous fluid state systems, and the application areas include surface phase transitions [39][40][41][42][43][44][45][46] liquid-vapor interface [47,48], effective interaction between surfaces in neutral [49][50][51][52] or electrostatic [53][54][55][56][57] fluid systems, solid-liquid interface [58][59][60][61], solid-liquid transition [62][63][64][65][66] in bulk, and supercapacitor [29][30][31][32]67], etc. For the EDL comprised of the PM electrolyte confined by uniformly charged surface(s), the CDFT had been validated [68][69][70][71] repeatedly by a comparison with corresponding simulation and applied in diverse fields [72][73][74].…”

Section: Model and Methodsmentioning

confidence: 99%

On the statistical mechanics investigation of structure and effective electrostatic force between two solid surfaces in electrolyte dissolved in non-polar solvent

Zhou¹

2020

J. Stat. Mech.

View full text Add to dashboard Cite

On the statistical mechanics investigation of structure and effective electrostatic force differential capacitance does not drop significantly with decreasing the supercapacitor size and implies one potential application in promoting the EDL energy storage by reducing the device size and dissolving the electrolyte with the present model solvent. (iii) New and novel features of the SEF include the insensitivity of the SEF curve to the bulk electrolyte concentration and like charge attraction in the 1:1 electrolyte; moreover, the SEF strength always drops definitely with the solvent site polarization charge strength. (iv) It is argued that the underlying causes of the above observations are the solvent chain structure and solvent site polarization charge, which highlights several unique effects: space congestion, interparticle association in the EDL, additional electrostatic screening caused by the polarized solvent site, and 'bridge' force and the entropic force due to the chain structure.

show abstract

“…Normally, T W – T R can be specified by the isotherm behavior. However, apart from being estimated, a new scheme for accurately calculating T W on a rough substrate using CDFT was explored. , …”

Section: Introductionmentioning

confidence: 99%

“…However, apart from being estimated, a new scheme for accurately calculating T W on a rough substrate using CDFT was explored. 30,31 Partial wetting is normally exhibited by layer-by-layer formation. It is temperature-dependent and occurs at lower pressures.…”

Section: Introductionmentioning

confidence: 99%

Molecular Insights into the Effect of Temperature and Functional Groups on the Nonwetting, Prewetting, Partial Wetting, and Complete Wetting Transitions of Ethanol on Graphite

Dilokekunakul

Chaemchuen

Klomkliang

2021

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

Adsorption of ethanol on pure and oxygenated graphite surfaces in the 120−425 K temperature range was conducted to microscopically investigate wetting transitions using a Grand Canonical Monte Carlo Simulation. At temperatures <120 K, ethanol displayed nonwetting on the pure graphite substrate. Interestingly, in the temperature range 120−159 K, it transitioned to prewetting and displayed partial wetting at higher temperatures (159−278 K). Complete wetting occurred at further temperatures (>278 K). On the isotherm, partial wetting had two vertical jumps to a complete monolayer (∼6 μmol/m 2 ) and a second layer (∼14 μmol/m 2 ) sequentially. The thin-to-thick film of prewetting had only one vertical jump to complete two layers simultaneously. When functionalized graphite was considered, nonwetting and prewetting of pure graphite at low temperatures (<120 and 120−159 K) could be transferred to partial wetting. According to the results of this study, the transition from prewetting to partial wetting occurs not only with higher substrate affinity but also at higher temperatures.

show abstract

A new method suitable for calculating accurately wetting temperature over a wide range of conditions: Based on the adaptation of continuation algorithm to classical DFT

Cited by 24 publications

References 23 publications

How Ion Size influences Energy Storage in Cylindrical Nanoporous Supercapacitors

How Ion Size influences Energy Storage in Cylindrical Nanoporous Supercapacitors

On the statistical mechanics investigation of structure and effective electrostatic force between two solid surfaces in electrolyte dissolved in non-polar solvent

Molecular Insights into the Effect of Temperature and Functional Groups on the Nonwetting, Prewetting, Partial Wetting, and Complete Wetting Transitions of Ethanol on Graphite

Contact Info

Product

Resources

About