Biomedical subjects

Owen G Jepps

Publications and source records attributed to Owen G Jepps.

5 recordsLinked to original sources

PubMed2005

Effects of the juxtaposition of carbonaceous slit pores on the overall transport behavior of adsorbed fluids.

It is a common approximation in the modeling of adsorption in microporous carbons to treat the pores as slit pores, whose walls are considered to consist of an infinite number of graphitic layers. In practice, such an approximation is appropriate as long as the number of graphitic layers in the wall is greater than three. However, it is understood that pore walls in microporous carbons commonly consist of three or fewer layers. As well as affecting the solid--fluid interaction within a pore, such narrow walls permit the interaction of fluid molecules through the wall, with consequences for the adsorption characteristics. We consider the effect that a distributed pore-wall thickness model can have on transport properties. At low density we find that the only significant deviation in the transport properties from the infinite pore-wall thickness model occurs in pores with single-layer walls. For a model of activated carbons with a distribution of pore widths and pore-wall thicknesses, the transport properties are generally insensitive to the effects of finite walls, in terms of both the solid-fluid interaction within a pore and fluid-fluid interaction through the pore walls.

Journal Article↗

PubMed2004

Modeling molecular transport in slit pores.

We examine the transport of methane in microporous carbon by performing equilibrium and nonequilibrium molecular dynamics simulations over a range of pore sizes, densities, and temperatures. We interpret these simulation results using two models of the transport process. At low densities, we consider a molecular flow model, in which intermolecular interactions are neglected, and find excellent agreement between transport diffusion coefficients determined from simulation, and those predicted by the model. Simulation results indicate that the model can be applied up to fluid densities of the order to 0.1-1 nm(-3). Above these densities, we consider a slip flow model, combining hydrodynamic theory with a slip condition at the solid-fluid interface. As the diffusion coefficient at low densities can be accurately determined by the molecular flow model, we also consider a model where the slip condition is supplied by the molecular flow model. We find that both density-dependent models provide a useful means of estimating the transport coefficient that compares well with simulation.

Journal Article↗

PubMed2003

Wall mediated transport in confined spaces: exact theory for low density.

We present a theory for the transport of molecules adsorbed in slit and cylindrical nanopores at low density, considering the axial momentum gain of molecules oscillating between diffuse wall reflections. Good agreement with molecular dynamics simulations is obtained over a wide range of pore sizes, including the regime of single-file diffusion where fluid-fluid interactions are shown to have a negligible effect on the collective transport coefficient. We show that dispersive fluid-wall interactions considerably attenuate transport compared to classical hard sphere theory.

Journal Article↗

PubMed2003

Method for determining the shear stress in cylindrical systems.

We develop a method for determining the elements of the pressure tensor at a radius r in a cylindrically symmetric system, analogous to the so-called "method of planes" used in planar systems [B. D. Todd, Denis J. Evans, and Peter J. Daivis, Phys. Rev. E 52, 1627 (1995)]. We demonstrate its application in determining the radial shear stress dependence during molecular dynamics simulations of the forced flow of methane in cylindrical silica mesopores. Such expressions are useful for the examination of constitutive relations in the context of transport in confined systems.

Journal Article↗

PubMed2003

Homogeneous shear flow of a hard-sphere fluid: analytic solutions.

Recently, a solution for collision-free trajectories in an N particle thermostatted hard-sphere system undergoing homogeneous shear (the so-called "Sllod" equations of motion) led to a kinetic theory of dilute hard-sphere gases under shear. However, a solution for collisions, necessary for a complete theory at higher densities, has been missing. We present an analytic solution to this problem, which provides surprising insights into the mechanical aspects of thermostatting a system in an external field. The equivalence of constant temperature and constant energy ensembles in the thermodynamic limit in equilibrium, the conditions for the nature of heat exchange with the environment (entropy creation and reduction) in the system, and the condition for appearance of the artificial string phase follow from our solution.

Journal Article↗