Causal analysis of water MD simulations shows translational motions drive orientational dynamics in supercooled HDL but remain decoupled at ambient conditions, revealing an emergent arrow of time in fluctuation couplings.
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Non-equilibrium MD simulations show ion-specific shifts in Soret coefficient from thermophilic to thermophobic behavior with rising temperature in alkali halide solutions, linked to water structure and heat of transport.
DFT-trained MACE NNPs for MgCl2 solutions reproduce octahedral hydration structure, diffusion, ion pairing, and water-exchange kinetics within an order of magnitude of experiment but significantly underestimate solvation free energy.
citing papers explorer
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Causality in Liquid Water as a Hallmark of Emergent Glassy Dynamics
Causal analysis of water MD simulations shows translational motions drive orientational dynamics in supercooled HDL but remain decoupled at ambient conditions, revealing an emergent arrow of time in fluctuation couplings.
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Thermodiffusion in Aqueous Alkali Halide Solutions from Ambient to Supercooled Conditions: Ion-Specific, Structural, and Mass Effects
Non-equilibrium MD simulations show ion-specific shifts in Soret coefficient from thermophilic to thermophobic behavior with rising temperature in alkali halide solutions, linked to water structure and heat of transport.
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Can DFT-trained neural network potentials reproduce structure, solvation, and water-exchange properties in aqueous magnesium solutions?
DFT-trained MACE NNPs for MgCl2 solutions reproduce octahedral hydration structure, diffusion, ion pairing, and water-exchange kinetics within an order of magnitude of experiment but significantly underestimate solvation free energy.