Effect of pore wall model on prediction of diffusion coefficients for graphitic slit pores
| dc.contributor.author | Cai, Q. | |
| dc.contributor.author | Biggs, M. | |
| dc.contributor.author | Seaton, N. | |
| dc.date.issued | 2008 | |
| dc.description.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. | |
| dc.description.statementofresponsibility | Qiong Cai, Mark J. Biggs and Nigel A. Seaton | |
| dc.identifier.citation | Physical Chemistry Chemical Physics, 2008; 10(18):2519-2527 | |
| dc.identifier.doi | 10.1039/b716648f | |
| dc.identifier.issn | 1463-9076 | |
| dc.identifier.issn | 1463-9084 | |
| dc.identifier.uri | http://hdl.handle.net/2440/55509 | |
| dc.language.iso | en | |
| dc.publisher | Royal Soc Chemistry | |
| dc.source.uri | https://doi.org/10.1039/b716648f | |
| dc.title | Effect of pore wall model on prediction of diffusion coefficients for graphitic slit pores | |
| dc.type | Journal article | |
| pubs.publication-status | Published |