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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Systematic benchmarking finds Grønbech-Jensen-Farago Langevin thermostat most consistent for temperature and energy sampling in binary LJ glass simulations, at roughly double the cost and with friction-dependent diffusion.
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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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Benchmarking thermostat algorithms in molecular dynamics simulations of a binary Lennard-Jones glass-former model
Systematic benchmarking finds Grønbech-Jensen-Farago Langevin thermostat most consistent for temperature and energy sampling in binary LJ glass simulations, at roughly double the cost and with friction-dependent diffusion.