Publications by authors named "Nicholas Quirke"

Slip coefficient in nanoscale pore flow.

Phys Rev E Stat Nonlin Soft Matter Phys

July 2008

The hydrodynamic solutions based on Maxwell's boundary conditions include an empirical slip coefficient (SC), which depends on properties of the adsorbate and adsorbent. Existing kinetic theory derivations of the SC are usually formulated for half-space flow and do not include finite-size effects, which dominate the flow in nanopores. We present an expression for the SC applicable to flow in nanoscale pores, which has been verified by nonequilibrium molecular-dynamics simulation.

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We use a simple mean field scheme to compute the polarization energy of an excess electron in amorphous polyethylene that allows us to study dynamical properties. Nonadiabatic simulations of an excess electron in amorphous polyethylene at room temperature show the spontaneous formation of localized small polaron states in which the electron is confined in a spherically shaped region with a typical dimension of 5 A. We compute the self-trapping energy to be -0.

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