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Cunkui Huang1, Phillip Y K Choi, Larry W Kostiuk

  • 1Alberta Innovates-Technology Futures, Edmonton, Alberta, Canada T6N 1E4.

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|October 18, 2011
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Summary

A novel method creates a non-equilibrium ensemble with distinct reservoir pressures for nanopore flow studies. This approach accurately controls pressure differences and absolute pressures, crucial for understanding fluid dynamics.

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Area of Science:

  • Thermodynamics and Statistical Mechanics
  • Computational Physics and Chemistry
  • Nanofluidics

Background:

  • Simulating non-equilibrium systems with controlled pressure differences is essential for understanding transport phenomena.
  • Existing methods often lack precise control over absolute pressures in reservoirs, limiting detailed analysis of nanopore flow.
  • Nanopore fluid dynamics are influenced by both pressure gradients and absolute reservoir pressures.

Purpose of the Study:

  • To propose and validate a new computational method for generating a non-equilibrium ensemble with constant temperature and distinct, controllable pressures in two reservoirs (NT(P1-P2) ensemble).
  • To investigate the influence of absolute reservoir pressures on fluid flow rate and permeability through nanopores.
  • To compare the proposed method with existing external force field techniques for creating pressure differences.

Main Methods:

  • A two-step method involving an initial partition to establish a static pressure field using self-adjusting plates.
  • Subsequent removal of the partition and plates, replaced by a 'pump' to maintain periodic boundary conditions and drive steady-state flow.
  • Simulations using liquid argon with a truncated and shifted Lennard-Jones potential under varying target pressures and pump configurations.

Main Results:

  • The proposed method successfully generates the desired non-equilibrium ensemble with controlled pressure differences.
  • Constant pressure differences are maintained when external forces are applied to molecules away from the nanopore channel.
  • The method allows for arbitrary setting of absolute pressures in both reservoirs, unlike previous approaches.

Conclusions:

  • The developed method provides accurate control over both pressure differences and absolute pressures in simulations of nanopore systems.
  • Fluid flow rate and nanopore permeability are demonstrably dependent on absolute reservoir pressures, not solely on the pressure difference.
  • This technique offers an advantage by enabling precise control over reservoir pressures, advancing the study of nanofluidic transport.