eprintid: 1460974
rev_number: 31
eprint_status: archive
userid: 608
dir: disk0/01/46/09/74
datestamp: 2015-01-26 01:02:33
lastmod: 2021-10-06 22:16:00
status_changed: 2016-02-12 10:11:22
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Le, T
creators_name: Striolo, A
creators_name: Cole, DR
title: Propane simulated in silica pores: Adsorption isotherms, molecular structure, and mobility
ispublished: pub
divisions: UCL
divisions: B04
divisions: C05
divisions: F43
keywords: Molecular dynamics simulations, Adsorption, Structure, Diffusion
note: © 2016. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
abstract: Molecular dynamics simulations were conducted for bulk propane in contact with fully protonated slit-shaped silica pores. The effective pore width was of either 0.8 or 2.7 nm. The temperature was set at 343, 368, and 373 K. The TraPPE-UA and CLAYFF force fields were implemented to model propane and silica, respectively. Each individual simulation yields the density of confined fluid as a function of the bulk pressure. For a given temperature, adsorption isotherms were estimated by repeating the simulations at various bulk pressures. The results qualitatively agree with available experimental data; namely, at fixed temperature the excess sorption is found to show a maximum near the pressure at which the pores fill; at fixed pressure the excess adsorption is found to decrease as the temperature increases and as the pore width expands. At equilibrium, pronounced layering was observed for propane near the pore surface, especially in the narrower pore and at the highest densities considered. The propane molecules at contact with silica tend to lay with their CH3-CH3 vector parallel to the pore surface. The mean square displacement as a function of time was used to quantify the self-diffusion coefficient of confined propane as a function of temperature, pressure and pore width. These results will be useful for enhancing the interpretation of experimental data.
date: 2015-01-06
date_type: published
official_url: http://dx.doi.org/10.1010/j.ces.2014.08.022
vfaculties: VENG
oa_status: green
full_text_type: other
language: eng
primo: open
primo_central: open_green
verified: verified_manual
elements_source: WoS-Lite
elements_id: 1006034
doi: 10.1010/j.ces.2014.08.022
lyricists_name: Striolo, Alberto
lyricists_id: ASTRI68
actors_name: Striolo, Alberto
actors_name: Stephenson, David
actors_id: ASTRI68
actors_id: DSTEP19
actors_role: owner
actors_role: impersonator
full_text_status: public
publication: Chemical Engineering Science
volume: 121
pagerange: 292-299
issn: 0009-2509
citation:        Le, T;    Striolo, A;    Cole, DR;      (2015)    Propane simulated in silica pores: Adsorption isotherms, molecular structure, and mobility.                   Chemical Engineering Science , 121    pp. 292-299.    10.1010/j.ces.2014.08.022 <https://doi.org/10.1010/j.ces.2014.08.022>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/1460974/1/Le_etal_PropaneAdsortionAndDiffusion_Revised_Final.pdf