TY - JOUR

T1 - Charge regulated solid-liquid interfaces interacting on the nanoscale

T2 - Benchmarking of a generalized speciation code (SINFONIA)

AU - Jara-Heredia, D.

AU - Heberling, F.

AU - Lützenkirchen, J.

AU - Link, J.

AU - Sowoidnich, T.

AU - Ludwig, H. M.

AU - Haist, M.

AU - Schäfer, T.

N1 - Funding Information: The authors gratefully acknowledged funding by Deutsche Forschungsgemeinschaft provided to Michael Haist, Thorsten Schäfer and Horst-Michael Ludwig under the grants HA 7917/3-1, SCHA 1854/4-1 and LU 1652/32-1. D.J.H. greatly acknowledges Derek Y.C. Chan (UM) and Sebastian Bock (BUW) for fruitful conversations, and Dr. Annette Pahl (COMSOL) and Anders Ekerot for their support with COMSOL. The authors thank Boris V. Zhmud for providing his FORTRAN code for DLM charge-regulation reference calculations.

PY - 2021/8

Y1 - 2021/8

N2 - Surface chemistry of mineral phases in aqueous environments generates the electrostatic forces involved in particle-particle interactions. However, few models directly take into account the influence of surface speciation and changes in solution speciation when the diffuse layer potential profiles of approaching particles overlap and affect each other. These electrostatic interactions can be quantified, ideally, through charge regulation, considering solution and surface speciation changes upon particle approach by coupling state-of-the-art surface complexation models for the two particle surfaces with a Poisson-Boltzmann type distribution of electrostatic potential and ions in the inter-particle space. These models greatly improve the accuracy of inter-particle force calculations at small inter-particle separations compared to constant charge and constant potential approaches. This work aims at advancing charge regulation calculations by including full chemical speciation and advanced surface complexation models (Basic Stern-, three-, or four plane models and charge distribution concepts), for cases of similar and dissimilar surfaces involving the numerical solution of the Poisson-Boltzmann equation for arbitrary electrolytes. The concept was implemented as a Python-based code and in COMSOL. The flexibility and precision of both, concept and implementations are demonstrated in several benchmark calculations testing the new codes against published results or simulations using established speciation codes, including aqueous speciation, surface complexation and various interaction force examples. Due to the flexibility in terms of aqueous chemistry and surface complexation models for various geometries, a large variety of potential applications can be tackled with the developed codes including industrial, biological, and environmental systems, from colloidal suspensions to gas bubbles, emulsions, slurries like cement paste, as well as new possibilities to assess the chemistry in nano-confined systems.

AB - Surface chemistry of mineral phases in aqueous environments generates the electrostatic forces involved in particle-particle interactions. However, few models directly take into account the influence of surface speciation and changes in solution speciation when the diffuse layer potential profiles of approaching particles overlap and affect each other. These electrostatic interactions can be quantified, ideally, through charge regulation, considering solution and surface speciation changes upon particle approach by coupling state-of-the-art surface complexation models for the two particle surfaces with a Poisson-Boltzmann type distribution of electrostatic potential and ions in the inter-particle space. These models greatly improve the accuracy of inter-particle force calculations at small inter-particle separations compared to constant charge and constant potential approaches. This work aims at advancing charge regulation calculations by including full chemical speciation and advanced surface complexation models (Basic Stern-, three-, or four plane models and charge distribution concepts), for cases of similar and dissimilar surfaces involving the numerical solution of the Poisson-Boltzmann equation for arbitrary electrolytes. The concept was implemented as a Python-based code and in COMSOL. The flexibility and precision of both, concept and implementations are demonstrated in several benchmark calculations testing the new codes against published results or simulations using established speciation codes, including aqueous speciation, surface complexation and various interaction force examples. Due to the flexibility in terms of aqueous chemistry and surface complexation models for various geometries, a large variety of potential applications can be tackled with the developed codes including industrial, biological, and environmental systems, from colloidal suspensions to gas bubbles, emulsions, slurries like cement paste, as well as new possibilities to assess the chemistry in nano-confined systems.

KW - Colloidal stability

KW - COMSOL

KW - Confinement

KW - DFG-SPP 2005

KW - DLVO

KW - PHREEQC

KW - Python

KW - Surface forces

UR - http://www.scopus.com/inward/record.url?scp=85110226538&partnerID=8YFLogxK

U2 - 10.1016/j.cis.2021.102469

DO - 10.1016/j.cis.2021.102469

M3 - Review article

C2 - 34252719

AN - SCOPUS:85110226538

VL - 294

JO - Advances in Colloid and Interface Science

JF - Advances in Colloid and Interface Science

SN - 0001-8686

M1 - 102469

ER -