Imperial College London


Faculty of Natural SciencesDepartment of Chemistry

Senior Lecturer



+44 (0)20 7594 3438k.jelfs Website




207AMolecular Sciences Research HubWhite City Campus






BibTex format

author = {Manurung, R and Holden, D and Miklitz, M and Chen, L and Hasell, T and Chong, SY and Haranczyk, M and Cooper, AI and Jelfs, KE},
doi = {10.1021/acs.jpcc.5b07200},
journal = {Journal of Physical Chemistry C},
pages = {22577--22586},
title = {Tunable porosity through cooperative diffusion in amulticomponent porous molecular crystal},
url = {},
volume = {119},
year = {2015}

RIS format (EndNote, RefMan)

AB - A combination of different molecular simulation techniques was used to begin to uncover the mechanism behind the compositional tuning of gas sorption behaviour in a multicomponent porous molecular crystal, CC1.CC3n.CC41-n, where 0 < n < 1. Gas access to formally occluded voids was found to be allowed through a cooperative diffusion mechanism that requires the presence of the guest for the channel to briefly open. Molecular dynamics simulations and dynamic void analysis suggest two putative diffusion mechanisms. We propose that the gas diffusion is controlled by the cage vertices that surround the void, with the slightly smaller and more mobile cyclopentane vertices in CC4 allowing more facile nitrogen diffusion than the cyclohexane vertices in CC3. A combination of sorption simulations, void analysis and statistical calculations suggest the diffusion mechanism may rely upon the presence of two CC4 molecules adjacent to the occluded voids.
AU - Manurung,R
AU - Holden,D
AU - Miklitz,M
AU - Chen,L
AU - Hasell,T
AU - Chong,SY
AU - Haranczyk,M
AU - Cooper,AI
AU - Jelfs,KE
DO - 10.1021/acs.jpcc.5b07200
EP - 22586
PY - 2015///
SN - 1932-7455
SP - 22577
TI - Tunable porosity through cooperative diffusion in amulticomponent porous molecular crystal
T2 - Journal of Physical Chemistry C
UR -
UR -
VL - 119
ER -