Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics

Journal Article · Thu May 21 04:00:00 EDT 2015 · Journal of Chemical Physics, 142(19):194504

DOI:https://doi.org/10.1063/1.4921222· OSTI ID:1203871

Lei, Huan; Mundy, Christopher J.; Schenter, Gregory K.; Voulgarakis, Nikolaos

Thermal fluctuation and hydrophobicity are two hallmarks of fluid hydrodynamics on the nano-scale. It is a challenge to consistently couple the small length and time scale phenomena associated with molecular interaction with larger scale phenomena. The development of this consistency is the essence of mesoscale science. In this study, we develop a nanoscale fluid model based on smoothed dissipative particle dynamics that accounts for the phenomena of associated with density fluctuations and hydrophobicity. We show consistency in the fluctuation spectrum across scales. In doing so, it is necessary to account for finite fluid particle size. Furthermore, we demonstrate that the present model can capture of the void probability and solvation free energy of apolar particles of different sizes. The present fluid model is well suited for a understanding emergent phenomena in nano-scale fluid systems.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1203871
• Report Number(s): PNNL-SA-108020; KC0301020; KJ0401000
• Journal Information: Journal of Chemical Physics, 142(19):194504, Journal Name: Journal of Chemical Physics, 142(19):194504
• Country of Publication: United States
• Language: English

Related Subjects

hydrophobicity
nanoscale hydrodynamics
particle based model