Surface Protolysis and Its Kinetics Impact the Electrical Double Layer

Döpke, Max F.; Meij, Fenna Westerbaan van der; Coasne, Benoît; Hartkamp, Remco

doi:10.1103/physrevlett.128.056001

Cited by 11 publications

(15 citation statements)

References 52 publications

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“…191 Electric fields are easy to impose in MD and have been widely applied in the context of electrokinetic transport. [192][193][194] Few MD studies have investigated nucleation under the influence of an electric field.…”

Section: Nonequilibrium Simulationsmentioning

confidence: 99%

A review on laser-induced crystallization from solution

Vikram¹,

Nagaraj²,

Marques³

et al. 2023

Preprint

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Crystallization is abound in nature and industrial practice. A plethora of indispensable products ranging from agrochemicals and pharmaceuticals to battery materials, are produced in crystalline form in industrial practice. Yet, our control over the crystallization process across scales, from molecular to macroscopic, is far from complete. This bottleneck not only hinders our ability to engineer the properties of crystalline products essential for maintaining our quality of life but also hampers progress toward a sustainable circular economy in resource recovery. In recent years, approaches leveraging light fields have emerged as promising alternatives to manipulate crystallization. In this review article, we classify laser-induced crystallization approaches where light-material interactions are utilized to influence crystallization phenomena according to proposed underlying mechanisms and experimental setups. We discuss non-photochemical laser-induced nucleation, high-intensity laser-induced nucleation, laser trapping-induced crystallization, and indirect methods in detail. Throughout the review, we highlight connections amongst these separately evolving sub-fields to encourage interdisciplinary exchange of ideas.

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Section: Nonequilibrium Simulationsmentioning

confidence: 99%

A review on laser-induced crystallization from solution

Vikram¹,

Nagaraj²,

Marques³

et al. 2023

Preprint

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show abstract

“…Most techniques used to model the CO 2 ER process ignore these EDL effects and are insufficient in their theoretical implementation. Modeling techniques based on atomistic calculations have been used a lot for modeling double layer effects 7,8 , but atomistic simulations may not be the preferred approach to model reactions, capture the role of pH, and cover the range of length scales relevant to CO 2 ER. Continuum-based methods offer a more practical approach to model CO 2 ER, where the underlying physics is largely included in a mean-field way.…”

Section: Introductionmentioning

confidence: 99%

Size-modified Poisson–Nernst–Planck approach for modeling a local electrode environment in CO₂electrolysis

Butt

Padding

Hartkamp

2023

Sustainable Energy Fuels

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“…Non-equilibrium MD (NEMD) simulations in which an electric field is applied across the mineral–water interface have been performed to model electro-osmotic flow in amorphous silica pores with both cylindrical , and slit geometries − as well as at quartz (SiO 2 ), , rutile (TiO 2 ), − clay, , and feldspar surfaces. In these simulations, the pore width varied widely, from 1 to 100 nm, but was rarely used to probe systematically the effects of nanoconfinement .…”

Section: Introductionmentioning

confidence: 99%

“…A second outstanding question is thus: what is the effect of nanoconfinement on electric-field-induced water and ion mobilities? The work of Dopke et al 23 pointed to the importance of the surface charge distribution. Surface charges that arise from aliovalent substitution can be spatially complex.…”

Section: ■ Introductionmentioning

confidence: 99%

Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

et al. 2023

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Understanding the electrochemical properties of mineral−water interfaces tends to rely upon electrical double layer (EDL) models, but these models are based on the assumption that electrostatic equilibrium is constantly maintained. In reality, interfacial reactions, ion diffusion, and their electrochemical signatures are based in nonequilibrium conditions of locally or globally imbalanced electrical fields where current EDL models have limited purview. Here, we performed molecular dynamics (MD) simulations of the orthoclase (001) surface in contact with a 1 M NaCl aqueous solution under various electric fields, to explore the interplay between EDL structure and dynamics when perturbed by electric fields of different directions and strengths, by confinement, and by different distributions of structural surface charge. The simulations showed that confinement between two opposing (001) surfaces led to the development of an induced field when the applied field was perpendicular to the surfaces and, as a result, to ionic diffusion coefficients that were independent of electric field strength. In contrast, when the applied field was parallel to the surfaces, confinement resulted in ionic diffusion coefficients that were more strongly dependent on the magnitude of the electric field than in bulk water. Differences in the density and distribution of aluminol groups on the two surfaces had a significant impact on how the interfacial structure and dynamics varied in the presence of an electric field. Notably, these differences resulted in an electro-osmotic flow with opposite directions at the two surfaces under parallel applied electric field. Overall, the MD simulations highlighted the importance of considering atomic-level structure and heterogeneities when developing models of the electrochemical properties of mineral−water interfaces.

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Surface Protolysis and Its Kinetics Impact the Electrical Double Layer

Cited by 11 publications

References 52 publications

A review on laser-induced crystallization from solution

A review on laser-induced crystallization from solution

Size-modified Poisson–Nernst–Planck approach for modeling a local electrode environment in CO₂electrolysis

Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

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Surface Protolysis and Its Kinetics Impact the Electrical Double Layer

Cited by 11 publications

References 52 publications

A review on laser-induced crystallization from solution

A review on laser-induced crystallization from solution

Size-modified Poisson–Nernst–Planck approach for modeling a local electrode environment in CO2electrolysis

Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

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Product

Resources

About

Size-modified Poisson–Nernst–Planck approach for modeling a local electrode environment in CO₂electrolysis