Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane.

Area of Science:

• Materials Science
• Nanotechnology
• Physical Chemistry

Background:

• Nanoporous materials, particularly 2D materials, show promise for water filtration and energy applications.
• Understanding the molecular mechanisms of nanofluidic and ionic transport in these materials is crucial for optimizing their performance.

Purpose of the Study:

• To introduce a unified Non-Equilibrium classical Molecular Dynamic (NEMD) simulation methodology.
• To apply this methodology to investigate synthetic Carbon NanoMembranes (CNMs) for water desalination and energy harvesting.

Main Methods:

• Developed a novel unified NEMD methodology to apply pressure, chemical potential, and voltage drops across nanoporous membranes.
• Quantified resulting observables characterizing confined liquid transport under external stimuli.
• Applied the NEMD methodology to study synthetic Carbon NanoMembranes (CNMs).

Main Results:

• High water permeance in CNMs originates from prominent entrance effects and negligible pore friction.
• The methodology allows calculation of the symmetric transport matrix and cross-phenomena like electro-osmosis and diffusio-osmosis.
• Predicted significant diffusio-osmotic current in CNMs under concentration gradients, even without surface charges.

Conclusions:

• CNMs exhibit outstanding performance for desalination due to unique entrance effects.
• The developed NEMD methodology provides a comprehensive tool for studying nanoporous materials.
• CNMs are promising candidates for scalable osmotic energy harvesting applications.