Water structures on Pb(100) and (111) surface studied with the Interface force field

Cheong, Oskar; Eikerling, Michael; Kowalski, Piotr M.

doi:10.1016/j.apsusc.2022.152838

Cited by 7 publications

(10 citation statements)

References 44 publications

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“…This setup follows from previous studies of Lin et al (2003), who have shown that 20 ps long trajectory is sufficient for obtaining accurate thermodynamic properties. The longer applied equilibration runs are essential to assure equilibrated water structure at metal surfaces (Cheong et al, 2022).…”

Section: Computational Approachmentioning

confidence: 99%

Fundamentals of energy storage from first principles simulations: Challenges and opportunities

Kowalski

Bornhake²,

Cheong³

et al. 2023

Front. Energy Res.

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Efficient electrochemical energy storage and conversion require high performance electrodes, electrolyte or catalyst materials. In this contribution we discuss the simulation-based effort made by Institute of Energy and Climate Research at Forschungszentrum Jülich (IEK-13) and partner institutions aimed at improvement of computational methodologies and providing molecular level understanding of energy materials. We focus on discussing correct computation of electronic structure, oxidation states and related redox reactions, phase transformation in doped oxides and challenges in computation of surface chemical reactions on oxides and metal surfaces in presence of electrolyte. Particularly, in the scope of this contribution we present new simulated data on Ni/Co and Am/U-bearing oxides, and Pb, Au and Ag metal surface materials. The computed results are combined with the available experimental data for thoughtful analysis of the computational methods performance.

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Section: Computational Approachmentioning

confidence: 99%

Fundamentals of energy storage from first principles simulations: Challenges and opportunities

Kowalski

Bornhake²,

Cheong³

et al. 2023

Front. Energy Res.

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“…That the MLaMD simulations managed to access these congurations is likely due to their longer timescales (500 ps) compared with the AIMD simulations (50 ps): typically, longer simulation times on the order of hundreds of picoseconds to nanoseconds are necessary to obtain well-equilibrated water structures and properties. [72][73][74] The importance of longer simulation times to improve sampling is discussed further in the next section.…”

Section: Validation Of the Accuracy Of Mlamd Simulationsmentioning

confidence: 99%

Accelerating explicit solvent models of heterogeneous catalysts with machine learning interatomic potentials

Chen¹,

Zhang²,

Zhang³

2023

Chem. Sci.

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“…Furthermore, we show that this local response cannot be attributed to the specific chemical functionalities (OH vs F) in the subsurface structure of M-mica and F-mica, a common hypothesis for explaining this asymmetry. ,, 3D atomic force microscopy (3D AFM) experiments provide a direct connection to our predictions and corroborate differences in water structure between types of mica in 3 M KCl that exist within a specific range of z -heights. This work underscores the importance of characterizing lateral patterning within interfacial solvent structure − through a molecular level description of water interactions with both the surface and concomitant double layer in order to describe the behavior of proteins in these unique environments. This patterning has profound implications for the synthesis of hierarchically organized materials and will likely be consequential for other ion-specific and collective properties (such as screening) that can affect both molecular and macroscopic outcomes at solid–solution interfaces, as other studies have confirmed. − …”

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confidence: 90%

Discrete Orientations of Interfacial Waters Direct Crystallization of Mica-Binding Proteins

Alberstein

Prelesnik

Nakouzi

et al. 2022

J. Phys. Chem. Lett.

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Understanding the basis of templated molecular assembly on a solid surface requires a fundamental comprehension of both short- and long-range aqueous response to the surface under a variety of solution conditions. Herein we provide a detailed picture of how the molecular-scale response to different mica surfaces yields distinct solvent orientations that produce quasi-static directional potentials onto which macromolecules can adsorb. We connect this directionality to observed (a)symmetric epitaxial alignment of designed proteins onto these surfaces, corroborate our findings with 3D atomic force microscopy experiments, and identify slight differences in surface structure as the origin of this effect. Our work provides a detailed picture of the intrinsic electrolyte response in the vicinity of mineral interfaces, with clear predictions for experiment, and highlights the role of solvent on the predictive assembly of hierarchical materials on mineral surfaces.

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Water structures on Pb(100) and (111) surface studied with the Interface force field

Cited by 7 publications

References 44 publications

Fundamentals of energy storage from first principles simulations: Challenges and opportunities

Fundamentals of energy storage from first principles simulations: Challenges and opportunities

Accelerating explicit solvent models of heterogeneous catalysts with machine learning interatomic potentials

Discrete Orientations of Interfacial Waters Direct Crystallization of Mica-Binding Proteins

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