Toward a density-functional theory for the Jagla fluid

Gußmann, Florian; Dietrich, S.; Roth, Roland

doi:10.1103/physreve.102.062112

Cited by 7 publications

(4 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The CDFT is originally designed for thermodynamic systems under external field(s), among which includes electrical double layer (EDL) system, which underlies much of the EDLSC. In fact, the CDFT and relevant statistical theories have been widely used in the EDL systems [29][30][31][32], the EDLSC [33,34], and other issues such as confined system phase transitions [35][36][37][38][39][40][41], solvation energy [42][43][44][45], surface forces [46][47][48][49], etc. Problems with the CDFT are that the CDFT is purely numerical and no analytical solution exists for it.…”

Section: Introductionmentioning

confidence: 99%

Ultrananoporous supercapacitor with ionic liquid comprised of two-site cation: an Ising model study (II)

Zhou¹,

Zhou²

2022

J. Phys. D: Appl. Phys.

View full text Add to dashboard Cite

A four-state one-dimension discrete spin model with the nearest neighbor and partial next nearest neighbor lattice interactions is proposed for describing electrical double layer formed by ionic liquid in cylindrical pore that can accommodate only one row of particles. The model, in which cation is modelled as a dimer formed by two hard spheres: one is positively charged with diameter , while the other is neutral with diameter , and anion is modeled by charged hard sphere with diameter , is designed to investigate effects of pore diameter , ion transfer free energy, ion size and electrical valence on behaviors of specific differential capacitance and specific energy storage and its saturation value . Relevant Kramers-Wannier transfer matrix is , which gives system partition function by numerically solving maximum real root of the relevant characteristic equation. Main findings are briefly described below. (i) The ion valence has little effect on the value, but does reduce the threshold voltage strength , beyond which the energy storage reaches . However, the ion valence (whether co- or counter-ion) raises both the and values as the relevant ion size decreases enough. (ii) Decreasing of the value weakly reduces the value, but raises the peak height and the value obviously; correlation between the value and value becomes stronger with the ions getting more pore hostile. (iii) With the counter-ion or co-ion charged site size decreasing, both the value and value rise. However, the effect of the co-ion charged site size is weakened as the co-ion gets more pore hostile, and the cation neutral site size influences on the value less than the cation charged site size does. (iv) Pore friendly co-ion or pore hostile counter-ion always helps in raising the value; the two have significant synergistic effect with the co-ion pore friendliness playing more important role than the counter-ion pore hostility.

show abstract

Section: Introductionmentioning

confidence: 99%

Ultrananoporous supercapacitor with ionic liquid comprised of two-site cation: an Ising model study (II)

Zhou¹,

Zhou²

2022

J. Phys. D: Appl. Phys.

View full text Add to dashboard Cite

show abstract

“…The CDFT is a convenient starting point for the microscopic structure and thermodynamic properties of inhomogeneous fluids [ 41 , 42 ]. It successfully accounts for the correlation and repulsive volume effects, and is widely applied to many fields of classical statistical mechanics, such as adsorption [ 43 , 44 , 45 , 46 ], phase transitions [ 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 ], inter-surface effective interactions [ 55 , 56 , 57 , 58 ], electrical double layer [ 6 , 59 , 60 , 61 , 62 , 63 ], polymer statistics [ 64 , 65 , 66 ], and solid [ 67 , 68 , 69 ].…”

Section: Introductionmentioning

confidence: 99%

On Capacitance and Energy Storage of Supercapacitor with Dielectric Constant Discontinuity

Zhou

2022

Nanomaterials

View full text Add to dashboard Cite

The classical density functional theory (CDFT) is applied to investigate influences of electrode dielectric constant on specific differential capacitance Cd and specific energy storage E of a cylindrical electrode pore electrical double layer. Throughout all calculations the electrode dielectric constant varies from 5, corresponding to a dielectric electrode, to εwr = 108 corresponding to a metal electrode. Main findings are summarized as below. (i): By using a far smaller value of the solution relative dielectric constant εr = 10, which matches with the reality of extremely narrow tube, one discloses that a rather high saturation voltage is needed to attain the saturation energy storage in the ultra-small pore. (ii): Use of a realistic low εr = 10 value brings two obvious effects. First, influence of bulk electrolyte concentration on the Cd is rather small except when the electrode potential is around the zero charge potential; influence on the E curve is almost unobservable. Second, there remain the Cd and E enhancing effects caused by counter-ion valency rise, but strength of the effects reduces greatly with dropping of the εr value; in contrast, the Cd and E reducing effects coming from the counter-ion size enhancing remain significant enough for the low εr value. (iii) A large value of electrode relative dielectric constant εrw always reduces both the capacitance and energy storage; moreover, the effect of the εrw value gets eventually unobservable for small enough pore when the εrw value is beyond the scope corresponding to dielectric electrode. It is analyzed that the above effects take their rise in the repulsion and attraction on the counter-ions and co-ions caused by the electrode bound charges and a strengthened inter-counterion electrostatic repulsion originated in the low εr value.

show abstract

“…A large number of studies have shown that the usual mean field approximation for the former and the lowest order functional perturbation expansion around the bulk and based on the mean spherical approximation are reliable enough. [54][55][56][57] Combination of the two with the fundamental measure functional is widely employed for inhomogeneous electrostatic systems [58][59][60][61][62][63] and particularly reliable for prediction of the capacitance curve (even under harsh conditions). 29 After introduction of the bond functional, the classical density functional theory (CDFT) becomes more difficult to converge.…”

mentioning

confidence: 99%

On Capacitance Enhancement at Decreasing Pore Width and its Relation with Solvent Concentration and Polarity

Zhou

2023

J. Electrochem. Soc.

View full text Add to dashboard Cite

Classical density functional theory is used to study the capacitance enhancing issue of electrical double-layer using aqueous-like electrolyte and ionic liquid+solvent mixture (ILSM) as supporting electrolyte, respectively. The polar organic solvent and water-like solvent are described by an electric dipole dimer model. This study focuses on capacitance enhancing of counter-ion sized electrode pore (CISEP) relative to large pore capacitance and relation with electrode voltage applied, counter-ion relative size, solvent weight percentage in the bulk and its polarity depicted by electric dipole moment.

show abstract

Toward a density-functional theory for the Jagla fluid

Cited by 7 publications

References 39 publications

Ultrananoporous supercapacitor with ionic liquid comprised of two-site cation: an Ising model study (II)

Ultrananoporous supercapacitor with ionic liquid comprised of two-site cation: an Ising model study (II)

On Capacitance and Energy Storage of Supercapacitor with Dielectric Constant Discontinuity

On Capacitance Enhancement at Decreasing Pore Width and its Relation with Solvent Concentration and Polarity

Contact Info

Product

Resources

About