Freezing lines of colloidal Yukawa spheres. I. A Rogers-Young integral equation study

Gapiński, Jacek; Nägele, Gerhard; Patkowski, A.

doi:10.1063/1.3675607

Cited by 19 publications

(19 citation statements)

References 42 publications

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“…Our current mainly theoretically oriented articles, Papers I 9 and II, with Paper II used as an abbreviation of the present a) gapinski@amu.edu.pl one, have been inspired by an earlier small angle x-ray scattering (SAXS) study of charged colloidal silica spheres suspended in dimethylformamide (DMF). 10 In this earlier work, we have analyzed the SAXS data using the Rogers-Young (RY) integral equation scheme for the static structure factor and pair distribution function of the hard-sphere plus Yukawa repulsion model system.…”

Section: Introductionmentioning

confidence: 99%

Freezing lines of colloidal Yukawa spheres. II. Local structure and characteristic lengths

Gapiński

Nägele

Patkowski

2014

The Journal of Chemical Physics

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Using the Rogers-Young (RY) integral equation scheme for the static pair correlation functions combined with the liquid-phase Hansen-Verlet freezing rule, we study the generic behavior of the radial distribution function and static structure factor of monodisperse charge-stabilized suspensions with Yukawa-type repulsive particle interactions at freezing. In a related article, labeled Paper I [J. Gapinski, G. Nägele, and A. Patkowski, J. Chem. Phys. 136, 024507 (2012)], this hybrid method was used to determine two-parameter freezing lines for experimentally controllable parameters, characteristic of suspensions of charged silica spheres in dimethylformamide. A universal scaling of the RY radial distribution function maximum is shown to apply to the liquid-bcc and liquid-fcc segments of the universal freezing line. A thorough analysis is made of the behavior of characteristic distances and wavenumbers, next-neighbor particle coordination numbers, osmotic compressibility factor, and the Ravaché-Mountain-Streett minimum-maximum radial distribution function ratio.

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Section: Introductionmentioning

confidence: 99%

Freezing lines of colloidal Yukawa spheres. II. Local structure and characteristic lengths

Gapiński

Nägele

Patkowski

2014

The Journal of Chemical Physics

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“…There is a single triple point of three-phase coexistence at λ t ≈ 6.9 [68,70]. According to [71,72], the fluid-solid coexistence boundary determined in simulations is well reproduced by the RY integral equation scheme in conjunction with the HansenVerlet criterion S(q m ) = 3.1 for the onset of freezing, where q m is the wavenumber position of the static structure factor maximum.…”

Section: Static Correlations Of Hsy Particlesmentioning

confidence: 82%

Rotational self-diffusion in suspensions of charged particles: simulations and revised Beenakker–Mazur and pairwise additivity methods

et al. 2015

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To the present day, the Beenakker-Mazur (BM) method is the most comprehensive statistical physics approach to the calculation of short-time transport properties of colloidal suspensions. A revised version of the BM method with an improved treatment of hydrodynamic interactions is presented and evaluated regarding the rotational short-time self-diffusion coefficient, D r , of suspensions of charged particles interacting by a hard-sphere plus screened Coulomb (Yukawa) pair potential. To assess the accuracy of the method, elaborate simulations of D r have been performed, covering a broad range of interaction parameters and particle concentrations. The revised BM method is compared in addition with results by a simplifying pairwise additivity (PA) method in which the hydrodynamic interactions are treated on a two-body level. The static pair correlation functions required as input to both theoretical methods are calculated using the Rogers-Young integral equation scheme. While the revised BM method reproduces the general trends of the simulation results, it systematically and significantly underestimates the rotational diffusion coefficient. The PA method agrees well with the simulation data at lower volume fractions, but at higher concentrations D r is likewise underestimated. For a fixed value of the pair potential at mean particle distance comparable to the thermal energy, D r increases strongly with increasing Yukawa potential screening parameter.b On the leave of absence from:

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“…For this purpose, we use the Rogers-Young (RY) integral-equation scheme. This thermodynamically selfconsistent scheme is known, from comparisons with computer simulation results, to be very accurate for fluids of chargestabilized particles interacting via a repulsive Yukawa-type potential below concentrations where the suspension crystallizes [40,59,60].…”

Section: Structural Properties and Charge Renormalizationmentioning

confidence: 99%

Modeling deswelling, thermodynamics, structure, and dynamics in ionic microgel suspensions

Brito

Denton

Nägele

2019

The Journal of Chemical Physics

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Ionic microgel particles in a good solvent swell to an equilibrium size determined by a balance of electrostatic and elastic forces. When crowded, ionic microgels deswell owing to a redistribution of microions inside and outside the particles. The concentration-dependent deswelling affects the interactions between the microgels, and consequently the suspension properties. We present a comprehensive theoretical study of crowding effects on thermodynamic, structural, and dynamic properties of weakly cross-linked ionic microgels in a good solvent. The microgels are modeled as microion-and solvent-permeable colloidal spheres with fixed charge uniformly distributed over the polymer gel backbone, whose elastic and solvent-interaction free energies are described using Flory-Rehner theory. Two mean-field methods for calculating the crowding-dependent microgel radius are investigated, and combined with calculations of the net microgel charge characterizing the electrostatic part of an effective microgel pair potential, with charge renormalization accounted for. Using this effective pair potential, thermodynamic and static suspension properties are calculated including the osmotic pressure and microgel pair distribution function. The latter is used in our calculations of dynamic suspension properties, where we account for hydrodynamic interactions. Results for diffusion and rheological properties are presented over ranges of microgel concentration and charge. We show that deswelling mildly enhances self-and collective diffusion and the osmotic pressure, lowers the suspension viscosity, and significantly shifts the suspension crystallization point to higher concentrations. The paper presents a bottom-up approach to efficiently computing suspension properties of crowded ionic microgels using single-particle characteristics. PACS numbers:arXiv:1910.00833v1 [cond-mat.soft]

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Freezing lines of colloidal Yukawa spheres. I. A Rogers-Young integral equation study

Cited by 19 publications

References 42 publications

Freezing lines of colloidal Yukawa spheres. II. Local structure and characteristic lengths

Freezing lines of colloidal Yukawa spheres. II. Local structure and characteristic lengths

Rotational self-diffusion in suspensions of charged particles: simulations and revised Beenakker–Mazur and pairwise additivity methods

Modeling deswelling, thermodynamics, structure, and dynamics in ionic microgel suspensions

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