% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{OMalley:281019,
      author       = {O’Malley, Alexander J. and Catlow, C. Richard A. and
                      Monkenbusch, Michael and Jobic, Hervé},
      title        = {{D}iffusion of {I}sobutane in {S}ilicalite: {A} {N}eutron
                      {S}pin–{E}cho and {M}olecular {D}ynamics {S}imulation
                      {S}tudy},
      journal      = {The journal of physical chemistry / C},
      volume       = {119},
      number       = {48},
      issn         = {1932-7455},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2016-00730},
      pages        = {26999 - 27006},
      year         = {2015},
      abstract     = {The diffusion of isobutane in silicalite was studied using
                      neutron spin–echo (NSE) experiments and molecular dynamics
                      (MD) simulations between 444 and 550 K. The experimental and
                      simulated diffusion coefficients showed agreement well
                      within an order of magnitude, as did the activation energies
                      of diffusion which agreed to within 3.4 kJ mol–l
                      $(∼15\%).$ Jump diffusion was observed by NSE with a jump
                      distance of 10 Å, also observed by the MD simulations
                      showing that the residence time was spent in a small section
                      of the sinusoidal channel, rather than the intersections
                      between channels as reported in previous simulations. The
                      level of sinusoidal trapping diminishes in the simulations
                      with increasing temperature, where the isobutane develops
                      isotropic diffusion through both channel systems, as
                      observed by NSE experiments.},
      cin          = {ICS-1 / Neutronenstreuung ; JCNS-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ICS-1-20110106 / I:(DE-Juel1)JCNS-1-20110106},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551) /
                      6G4 - Jülich Centre for Neutron Research (JCNS) (POF3-623)
                      / 6215 - Soft Matter, Health and Life Sciences (POF3-621)},
      pid          = {G:(DE-HGF)POF3-551 / G:(DE-HGF)POF3-6G4 /
                      G:(DE-HGF)POF3-6215},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000366006600023},
      doi          = {10.1021/acs.jpcc.5b08048},
      url          = {https://juser.fz-juelich.de/record/281019},
}