Hydrodynamics inside brush decorated nano-confinements: an all-atom molecular dynamics study

Area of Science:

• Materials Science
• Nanotechnology
• Computational Chemistry

Background:

• Polymer grafting within nano-confinements is crucial for applications like separation, drug delivery, and energy conversion.
• Understanding flow dynamics in these nanoscale systems is essential for optimizing performance.

Purpose of the Study:

• To investigate the interplay between confinement, grafting density, and polymer chain length on flow dynamics in nano-confinements.
• To develop a universal parameter for engineering nano-confinement systems.

Main Methods:

• Utilized pressure-driven, fully atomistic simulations.
• Employed a novel isobaric-isothermal (NPzT) simulation methodology for dense polymer configurations.
• Systematically explored effects of brush length, grafting density, and external pressure fields.

Main Results:

• Identified interdependencies of confinement, grafting density, and chain length on flow dynamics.
• Demonstrated the impact of external pressure on polymer orientation and flow enhancement.
• Devised an effective confinement size ratio parameter.

Conclusions:

• The effective confinement size ratio offers a generalized correlation for nano-confinement flow.
• This parameter aids in engineering nano-confinement systems for diverse applications.
• The simulation methodology enables stable configurations for complex polymer grafting scenarios.