Molecular Dynamics Studies of Water Interaction in Atmospheric Systems

Molecular dynamics simulations have become an indispensable tool for probing the microscopic processes that govern water uptake, transport and phase change within atmospheric particles and on ice surfaces. By explicitly modelling the trajectories and interactions of individual water molecules and relevant atmospheric constituents, these studies bridge the gap between fundamental molecular behaviour and macroscopic phenomena such as cloud formation, aerosol ageing and ice crystal growth. Key applications include quantifying accommodation coefficients at gas–liquid and gas–ice interfaces, elucidating evaporation and condensation kinetics under varying humidity and temperature conditions, and unveiling the molecular origins of liquid–liquid phase separation in complex organic aerosols. Together, these insights inform improved parameterisations in climate and weather models, offering a clearer picture of how trace organics, surfactants and thermodynamic driving forces influence critical processes in the global water cycle.

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Molecular Dynamics Studies of Water Interaction in Atmospheric Systems publication trend

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Technical terms

Molecular dynamics simulation: A computational method that calculates the time-dependent behaviour of atoms and molecules by numerically integrating Newton’s equations of motion.

Mass accommodation coefficient: The fraction of gas-phase molecules that, upon collision with a surface or droplet, successfully enter the condensed phase rather than reflecting back into the gas.

Liquid–liquid phase separation (LLPS): The spontaneous formation of two immiscible liquid phases within a single particle, often leading to a core–shell morphology.

Cloud condensation nuclei (CCN) activity: The capacity of aerosol particles to take up water and form cloud droplets under supersaturated conditions, influencing cloud properties and climate.

References

1. Near-Unity Mass Accommodation Coefficient of Organic Molecules of Varying Structure. Environmental Science and Technology (2014).
2. Molecular Perspective on Water Vapor Accommodation into Ice and Its Dependence on Temperature. The Journal of Physical Chemistry A (2020).
3. Molecular-scale description of interfacial mass transfer in phase-separated aqueous secondary organic aerosol. Atmospheric Chemistry and Physics (2021).