Self-Consistent Ornstein-Zernike Approximation (SCOZA) and exact second virial coefficients and their relationship with critical temperature for colloidal or protein suspensions with short-ranged attractive interactions

Gazzillo, Domenico; Pini, Davide

doi:10.1063/1.4825174

Cited by 14 publications

(15 citation statements)

References 36 publications

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“…Sometimes, (κσ) −1 is used as an effective range of the HCAY model. 61 The main quantity characterizing the AO potential, which is often used in the context of colloid-polymer mixtures, is the size ratio η between the colloid and the polymer (for details see, e.g., 32,66 ). Valadez-Pérez et al 32 have argued that short-range HCAY and AO potentials with κσ 3 and η 1.25, respectively, correspond to effective ranges λ eff ≤ 1.25, assuming a constant b c 2 value of −1.5 (Eq.…”

Section: Square-well Fluids and The Elcs For Simple Fluidsmentioning

confidence: 99%

“…where Π is the osmotic pressure of the system. While for many model potentials, including HCAY, AO and patchy particles, the applicability, possible extensions and restrictions of the ELCS have been studied by simulations, 32,46,60,61 the ELCS has hardly been assessed for systems as complex as proteins. 52 Though it has been found that scaling gas-liquid binodals of protein solutions to the critical points results in a master curve, 40,62 most experimental values of the second virial coefficient b c 2 are systematically smaller than those predicted by VL and NF.…”

Section: Introductionmentioning

confidence: 99%

“…I), 24,29,52,81,82displayed at an arbitrary range. New MC data (red symbols with black frames) and data taken from32,36,38,40,61,64,68,69,[72][73][74][75][76][77][78] as indicated.different values reported for the critical temperatures T c due to statistical and extrapolation errors as well as finite-size effects, which in general result in an overestimate of T c 71,75.…”

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confidence: 99%

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Extended law of corresponding states for protein solutions

Platten

Valadez-Pérez

Castañeda-Priego

et al. 2015

The Journal of Chemical Physics

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The so-called extended law of corresponding states, as proposed by Noro and Frenkel [J. Chem. Phys. 113, 2941 (2000)], involves a mapping of the phase behaviors of systems with short-range attractive interactions. While it has already extensively been applied to various model potentials, here we test its applicability to protein solutions with their complex interactions. We successfully map their experimentally determined metastable gas-liquid binodals, as available in the literature, to the binodals of short-range square-well fluids, as determined by previous as well as new Monte Carlo simulations. This is achieved by representing the binodals as a function of the temperature scaled with the critical temperature (or as a function of the reduced second virial coefficient) and the concentration scaled by the cube of an effective particle diameter, where the scalings take into account the attractive and repulsive contributions to the interaction potential, respectively. The scaled binodals of the protein solutions coincide with simulation data of the adhesive hard-sphere fluid. Furthermore, once the repulsive contributions are taken into account by the effective particle diameter, the temperature dependence of the reduced second virial coefficients follows a master curve that corresponds to a linear temperature dependence of the depth of the square-well potential. We moreover demonstrate that, based on this approach and cloud-point measurements only, second virial coefficients can be estimated, which we show to agree with values determined by light scattering or by Derjaguin-Landau-Verwey-Overbeek (DLVO)-based calculations.

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Section: Square-well Fluids and The Elcs For Simple Fluidsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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Extended law of corresponding states for protein solutions

Platten

Valadez-Pérez

Castañeda-Priego

et al. 2015

The Journal of Chemical Physics

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“…These aggregation kinetic models include mass-action kinetic approaches, 100 fixed-point approaches, 101 and stochastic approaches. 102 Other examples of continuum models include the application of theories based on statistical mechanics such as the Self-Consistent Ornstein-Zernike Approximation, Kirkwood-Buff solution theory, and Wertheim’s perturbation theory for evaluating high-concentration phenomena such as protein self-assembly, 103 liquid–liquid phase separation, 104 protein interactions, 105 , 106 and solution rheology. 107 , 108 …”

Section: Types Of Protein Modelsmentioning

confidence: 99%

Computational models for studying physical instabilities in high concentration biotherapeutic formulations

Blanco

2022

mAbs

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Computational prediction of the behavior of concentrated protein solutions is particularly advantageous in early development stages of biotherapeutics when material availability is limited and a large set of formulation conditions needs to be explored. This review provides an overview of the different computational paradigms that have been successfully used in modeling undesirable physical behaviors of protein solutions with a particular emphasis on high-concentration drug formulations. This includes models ranging from all-atom simulations, coarse-grained representations to macro-scale mathematical descriptions used to study physical instability phenomena of protein solutions such as aggregation, elevated viscosity, and phase separation. These models are compared and summarized in the context of the physical processes and their underlying assumptions and limitations. A detailed analysis is also given for identifying protein interaction processes that are explicitly or implicitly considered in the different modeling approaches and particularly their relations to various formulation parameters. Lastly, many of the shortcomings of existing computational models are discussed, providing perspectives and possible directions toward an efficient computational framework for designing effective protein formulations.

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“…Also, the first virial coefficients are used in the development of liquid theories, like density functionals or integral-differential equations. [6][7][8] Virial series are not only a major tool for simple and molecular fluids, but for colloidal systems. This systems are a mixture of two type of particles with a characteristic big size difference.…”

Section: Introductionmentioning

confidence: 99%

Virial series for inhomogeneous fluids applied to the Lennard-Jones wall-fluid surface tension at planar and curved walls

Urrutia

Paganini

2016

The Journal of Chemical Physics

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We formulate a straightforward scheme of statistical mechanics for inhomogeneous systems that includes the virial series in powers of the activity for the grand free energy and density distributions. There, cluster integrals formulated for inhomogeneous systems play a main role. We center on second order terms that were analyzed in the case of hard-wall confinement, focusing in planar, spherical and cylindrical walls. Further analysis was devoted to the Lennard-Jones system and its generalization the 2k-k potential. For this interaction potentials the second cluster integral was evaluated analytically. We obtained the fluid-substrate surface tension at second order for the planar, spherical and cylindrical confinement. Spherical and cylindrical cases were analyzed using a series expansion in the radius including higher order terms. We detected a ln R −1 /R 2 dependence of the surface tension for the standard Lennard-Jones system confined by spherical and cylindrical walls, no matter if particles are inside or outside of the hard-walls. The analysis was extended to bending and Gaussian curvatures, where exact expressions were also obtained.

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Self-Consistent Ornstein-Zernike Approximation (SCOZA) and exact second virial coefficients and their relationship with critical temperature for colloidal or protein suspensions with short-ranged attractive interactions

Cited by 14 publications

References 36 publications

Extended law of corresponding states for protein solutions

Extended law of corresponding states for protein solutions

Computational models for studying physical instabilities in high concentration biotherapeutic formulations

Virial series for inhomogeneous fluids applied to the Lennard-Jones wall-fluid surface tension at planar and curved walls

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