Integral equation theory for the four bonding sites model of associating fluids I. Structure factor and compressibility

Vakarin, E. V.; Duda, Yurko; Holovko, M.

doi:10.1080/00268979709482644

Cited by 26 publications

(83 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Here, we restrict ourselves to the so-called "ideal network" approximation. 41,42 This means that we neglect the component of the correlation that is responsible for the formation of the ring-like structures. 42 By taking into account the equivalence of the bonding arms, we havê…”

Section: Integral Equation Theorymentioning

confidence: 99%

“…40 In this work, we extend the orientationally averaged version of the Wertheim's multidensity Ornstein-Zernike (WOZ) equation and the polymer Percus-Yevick (PPY) closure [40][41][42] to a mixture of 3D MB water molecules and LJ spheres which is a straightforward matrix generalization to mixtures. In the orientationally averaged version of the WOZ integral equation, the positions of bonding arms of a molecule are not fixed relative to each other.…”

Section: Integral Equation Theorymentioning

confidence: 99%

See 1 more Smart Citation

The application of the integral equation theory to study the hydrophobic interaction

Mohorič

Urbič

Hribar-Lee

2014

The Journal of Chemical Physics

View full text Add to dashboard Cite

The Wertheim's integral equation theory was tested against newly obtained Monte Carlo computer simulations to describe the potential of mean force between two hydrophobic particles. An excellent agreement was obtained between the theoretical and simulation results. Further, the Wertheim's integral equation theory with polymer Percus-Yevick closure qualitatively correctly (with respect to the experimental data) describes the solvation structure under conditions where the simulation results are difficult to obtain with good enough accuracy. © 2014 AIP Publishing LLC.

show abstract

Section: Integral Equation Theorymentioning

confidence: 99%

Section: Integral Equation Theorymentioning

confidence: 99%

The application of the integral equation theory to study the hydrophobic interaction

Mohorič

Urbič

Hribar-Lee

2014

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Taking into account this feature of the model expressions (24), (27), and (28), and relations (29)- (31) can be substantially simplified. For c (0) we have…”

Section: Rtpt2-cf Theory For the Model With N S Equivalent Patchesmentioning

confidence: 99%

“…The Helmholtz free energy (27) and pressure (28) can now be given in terms of the γ -parameter, i.e.,…”

Section: Rtpt2-cf Theory For the Model With N S Equivalent Patchesmentioning

confidence: 99%

“…18 Typically, the model is represented by hard spheres with an orientationally dependent attractive interaction mediated by off-center squarewell or anisotropic square-well sites with angular cutoff (conical sites). In the last few decades a substantial amount of work has been carried out on the theoretical description of the structural and thermodynamic properties of these types of models 17,[19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] (see also the review papers of Sciortino, 34 Bianchi et al 35 and references therein). However, since all these studies are based on the theory for associating fluids developed by Wertheim,6,36,37 they are focused on the versions of the models with singly bondable sites only.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Second-order resummed thermodynamic perturbation theory for central-force associating potential: Multi-patch colloidal models

Kalyuzhnyi

Marshall

Chapman

et al. 2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

We propose a second-order version of the resummed thermodynamic perturbation theory for patchy colloidal models with arbitrary number of multiply bondable patches. The model is represented by the hard-sphere fluid system with several attractive patches on the surface and resummation is carried out to account for blocking effects, i.e., when the bonding of a particle restricts (blocks) its ability to bond with other particles. The theory represents an extension of the earlier proposed first order resummed thermodynamic perturbation theory for central force associating potential and takes into account formation of the rings of the particles. In the limiting case of singly bondable patches (total blockage), the theory reduces to Wertheim thermodynamic perturbation theory for associating fluids. Closed-form expressions for the Helmholtz free energy, pressure, internal energy, and chemical potential of the model with an arbitrary number of equivalent doubly bondable patches are derived. Predictions of the theory for the model with two patches appears to be in a very good agreement with predictions of new NVT and NPT Monte Carlo simulations, including the region of strong association.

show abstract

Interaction between Colloids in Network Forming Solution

Duda

1998

Journal of Colloid and Interface Science

View full text Add to dashboard Cite

Integral equation theory for the four bonding sites model of associating fluids I. Structure factor and compressibility

Cited by 26 publications

References 0 publications

The application of the integral equation theory to study the hydrophobic interaction

The application of the integral equation theory to study the hydrophobic interaction

Second-order resummed thermodynamic perturbation theory for central-force associating potential: Multi-patch colloidal models

Interaction between Colloids in Network Forming Solution

Contact Info

Product

Resources

About