Publications

BibTex format

@article{Muller:2016:10.1177/0263617415619528,
author = {Muller, EA and jackson, G and Forte, E and Herdes, C},
doi = {10.1177/0263617415619528},
journal = {Adsorption Science & Technology},
pages = {64--78},
title = {Predicting the adsorption of n-perfluorohexane in BAM P109 standard activated carbon by molecular simulation using SAFT-c Mie coarse-grained force fields},
url = {http://dx.doi.org/10.1177/0263617415619528},
volume = {34},
year = {2016}
}

Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - This work is framed within the 8th International Fluid Properties Simulation Challenge(IFPSC), with the aim of assessing the capability of molecular simulation methodsand force fields to accurately predict adsorption in porous media for systems of relevantpractical interest. The current challenge focuses on predicting adsorption isotherms ofn-perfluorohexane in the certified reference material BAM P109 standard activated carbon.A temperature of T = 273 K and pressures of p/p0 = 0.1, 0.3, and 0.6 relative tothe bulk saturation pressure p0 (as predicted by the model) are the conditions selectedin this challenge. In our methodology we use coarse-grained (CG) intermolecular modelsand a top-down technique where an accurate equation of state (EoS) is used to link theexperimental macroscopic properties of a fluid to the force-field parameters. The stateof-the-artversion of the statistical associating fluid theory for potentials of variable rangeas reformulated in the Mie group contribution incarnation (SAFT-γ Mie) is employedhere. The parameters of the SAFT-γ Mie force field are estimated directly from thevapour pressure and saturated liquid density data of the pure fluids using the EoS, andfurther validated by molecular dynamic simulations. The coarse-grained intermolecularpotential models are then used to obtain the adsorption isotherm kernels for argon, carbondioxide, and n-perfluorohexane in graphite slit pores of various widths using GrandCanonical Monte Carlo (GCMC) simulations. A unique and fluid-independent pore sizedistribution (PSD) curve with total micropore volume of 0.5802 cm3/g is proposed for theBAM P109. The PSD is obtained by applying a non-linear regression procedure over theadsorption integral equation to minimise the quadratic error between the available ex-perimental adsorption isotherms for argon and carbon dioxide and purpose-built GCMCkernels.The predicted adsorption levels of n-perfluorohexane at 273K in BAM P109 are72.75±0.01, 7
AU  - Muller,EA
AU  - jackson,G
AU  - Forte,E
AU  - Herdes,C
DO  - 10.1177/0263617415619528
EP  - 78
PY  - 2016///
SN  - 0263-6174
SP  - 64
TI  - Predicting the adsorption of n-perfluorohexane in BAM P109 standard activated carbon by molecular simulation using SAFT-c Mie coarse-grained force fields
T2  - Adsorption Science & Technology
UR  - http://dx.doi.org/10.1177/0263617415619528
UR  - http://hdl.handle.net/10044/1/24055
VL  - 34
ER  -

Download

George JACKSON BSc DPhil FRSC FRS

Contact

Location

Summary

Citation

BibTex format

RIS format (EndNote, RefMan)