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https://hdl.handle.net/2440/55509
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Type: | Journal article |
Title: | Effect of pore wall model on prediction of diffusion coefficients for graphitic slit pores |
Author: | Cai, Q. Biggs, M. Seaton, N. |
Citation: | Physical Chemistry Chemical Physics, 2008; 10(18):2519-2527 |
Publisher: | Royal Soc Chemistry |
Issue Date: | 2008 |
ISSN: | 1463-9076 1463-9084 |
Statement of Responsibility: | Qiong Cai, Mark J. Biggs and Nigel A. Seaton |
Abstract: | The effect of the pore wall model on the self-diffusion coefficient and transport diffusivity predicted for methane in graphitic slit pores by equilibrium molecular dynamics (EMD) and non-equilibrium MD (NEMD) is investigated. Three pore wall models are compared—a structured wall and a smooth (specular) wall, both with a thermostat applied to the fluid to maintain the desired temperature, and a structured wall combined with the diffuse thermalizing scattering algorithm of MacElroy and Boyle (Chem. Eng. J., 1999, 74, 85). Pore sizes ranging between 7 and 35 and five pressures in the range of 1–40 bar are considered. The diffuse thermalizing wall yields incorrect self-diffusion coefficients and transport diffusivities for the graphitic slit pore model and should not be used. Surprisingly, the smooth specular wall gives self-diffusion coefficients inline with those obtained using the structured wall, indicating that this computationally much faster wall can be used for studying this phenomenon provided the fluid-wall interactions are somewhat weaker than the fluid–fluid interactions. The structured wall is required, however, if the transport diffusivity is of interest. |
DOI: | 10.1039/b716648f |
Published version: | http://dx.doi.org/10.1039/b716648f |
Appears in Collections: | Aurora harvest Chemistry publications Environment Institute publications |
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