Propensity of Water Self-Ions at Air(Oil)–Water Interfaces Revealed by Deep Potential Molecular Dynamics with Enhanced Sampling

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 30, 2025

The preference of water self-ions (hydronium and hydroxide) toward air/oil-water interfaces is one the hottest topics in research due to its importance for understanding properties, phenomena, reactions interfaces. In this work, we performed enhanced-sampling molecular dynamics simulations based on state-of-the-art neural network potentials with approximate M06-2X accuracy investigate propensity hydronium hydroxide ions at air/oil(decane)-water interfaces, which can simultaneously describe well autoionization process forming these ions, recombination ionic distribution along normal distance interface by employing a set appropriate Voronoi collective variables. A stable double-layer observed near air-water interface, while different oil-water where tends be repelled from into bulk water, whereas hydroxide, an interfacial stabilization free energy -0.6 kcal/mol, enriched layer. Through oil droplets further reveal that caused positive charge contributed hydrogens dangling OH bonds layer outermost decane molecules lying flat droplet. present results may aid acid-base nature wide applications.

Language: Английский

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Coupled temperature-density dependence of lattice thermal conductivity of MgO at extreme conditions

Physical review. B./Physical review. B, Journal Year: 2025, Volume and Issue: 111(6)

Published: Feb. 6, 2025

Language: Английский

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Mechanism study of rare earth Y enhancing A356 tensile performance: Deep learning potential and Ab initio molecular dynamics

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 111868 - 111868

Published: Feb. 1, 2025

Language: Английский

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Glassy dynamics in a glass-forming liquid: A first-principles study of toluene

Physical review. E, Journal Year: 2025, Volume and Issue: 111(2)

Published: Feb. 18, 2025

The microscopic understanding of the dramatic increase in viscosity liquids when cooled toward glass transition is a major unresolved issue condensed matter physics. Here, we use machine learning methods to accelerate molecular dynamics simulations with first-principles accuracy for glass-former toluene. We show that intimately linked increasing number dynamically correlated molecules ${N}^{*}$. While certain hallmark features glassy dynamics, like physical aging, are ${N}^{*}$ as well, others, relaxation stretching, not.

Language: Английский

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Dissecting the phase transformation mechanism of Ti hydride at atomic scale

Acta Materialia, Journal Year: 2025, Volume and Issue: unknown, P. 120856 - 120856

Published: Feb. 1, 2025

Language: Английский

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