Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics.

Area of Science:

• Fluid Dynamics
• Mesoscale Science
• Nanoscale Phenomena

Background:

• Hydrodynamics at the nanoscale are influenced by thermal fluctuations and hydrophobicity.
• Coupling molecular-scale interactions with larger-scale phenomena presents a significant scientific challenge.
• Mesoscale science aims to bridge these disparate scales.

Purpose of the Study:

• To develop and validate a nanoscale fluid model for mesoscale simulations.
• To demonstrate the model's capability in capturing density fluctuations and hydrophobicity.
• To assess the model's accuracy in predicting properties like void probability and solvation free energy.

Main Methods:

• Utilized a smoothed dissipative particle dynamics (DPD) model.
• Incorporated finite fluid particle size to account for density fluctuations.
• Applied the model to simulate nonpolar hard particles of varying sizes.

Main Results:

• Achieved consistency in the fluctuation spectrum across different scales.
• Successfully captured the void probability for nonpolar hard particles.
• Demonstrated accurate prediction of solvation free energy for various particle sizes.

Conclusions:

• The developed smoothed DPD model effectively bridges nanoscale and mesoscale phenomena.
• The model's ability to handle density fluctuations and hydrophobicity is validated.
• This fluid model is suitable for studying emergent behaviors in nanoscale fluid systems.