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.
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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.