https://molmod.ugent.be/publication-authors/km-van-geem en https://molmod.ugent.be/publications/using-elementary-reactions-model-growth-processes-polyaromatic-hydrocarbons-under <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> K. Hemelsoet, V. Van Speybroeck, K.M. Van Geem, G.B. Marin, M. Waroquier </span> </div> <div class="field field-name-field-journal-title field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> Molecular Simulation </span> </div> <div class="field field-name-field-vol-iss field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">34 (2) ,193-199 </div> </div> </div> <div class="field field-name-field-a1year field-type-datestamp field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-single" property="dc:date" datatype="xsd:dateTime" content="2008-01-01T00:00:00+01:00">2008</span></div> </div> </div> <div class="field field-name-field-a1-type field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">A1</div> </div> </div> <div class="field field-name-field-not-a-cmm-publication field-type-list-boolean field-label-hidden"> <div class="field-items"> <div class="field-item even"></div> </div> </div> <div class="field field-name-body field-type-text-with-summary field-label-above"> <h3><div class="field-label">Abstract&nbsp;</div></h3> <div class="field-items"> <div class="field-item even" property="content:encoded"><div class="tex2jax"><p>Density functional theory results are presented for elementary steps leading to coke growth within a steam cracking unit. The discussed pathway starts from toluene and ultimately, 1-methylnaphthalene is formed. In order to find the rate determining step for coke formation, the pseudo first-order rate coefficients of the various steps are compared taking into account the concentrations of diverse coke precursors. The influence of the polyaromatic environment is studied for a large set of methylated polycyclic aromatic molecules, by means of carbon–hydrogen bond dissociation enthalpy values. Subsequent hydrogen abstraction reactions at the methylated polyaromatics, by a methyl radical, are also examined. The abstraction is found to preferentially occur at the larger systems and is in general faster compared to abstractions at the analogous non-methylated species.</p> </div></div> </div> </div> <div class="field field-name-field-open-access field-type-list-boolean field-label-hidden"> <div class="field-items"> <div class="field-item even"></div> </div> </div> <div class="field field-name-field-doi field-type-text field-label-above"> <h3><div class="field-label">DOI&nbsp;</div></h3> <div class="field-items"> <div class="field-item even"><div class="tex2jax"><p><a href="http://dx.doi.org/10.1080/08927020801930588">http://dx.doi.org/10.1080/08927020801930588</a></p> </div></div> </div> </div> <div class="field field-name-field-a1-file field-type-file field-label-above"> <h3><div class="field-label">Private attachment&nbsp;</div></h3> <div class="field-items"> <div class="field-item even"><span class="file"><img class="file-icon" alt="PDF icon" title="application/pdf" src="/modules/file/icons/application-pdf.png" /> <a href="https://molmod.ugent.be/system/files/08%20mol.%20sim.%2034%282%29193%20hemelsoet_0.pdf" type="application/pdf; length=300708">08 mol. sim. 34(2)193 hemelsoet.pdf</a></span></div> </div> </div> Mon, 03 Oct 2011 08:34:10 +0000 wim 528 at https://molmod.ugent.be https://molmod.ugent.be/publications/using-elementary-reactions-model-growth-processes-polyaromatic-hydrocarbons-under#comments https://molmod.ugent.be/c1_c3_publications/using-elementary-reactions-model-growth-processes-polyaromatic-hydrocarbons-under <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> <a href="/publication-authors/k-hemelsoet" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">K. Hemelsoet</a>, <a href="/publication-authors/v-van-speybroeck" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">V. Van Speybroeck</a>, <a href="/publication-authors/km-van-geem" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">K.M. Van Geem</a>, <a href="/publication-authors/gb-marin" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">G.B. Marin</a>, <a href="/publication-authors/m-waroquier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">M. Waroquier</a> </span> </div> <div class="field field-name-field-poster-or-talk field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Talk</div> </div> </div> <div class="field field-name-field-conference-name field-type-text field-label-above"> <h3><div class="field-label">Conference / event / venue&nbsp;</div></h3> <div class="field-items"> <div class="field-item even">AIChE&#039;s 2007 Annual Meeting</div> </div> </div> <div class="field field-name-field-conference-location field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Salt Lake City, Utah, US</div> </div> </div> <div class="field field-name-field-conference-dates field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-range"><span class="date-display-start" property="dc:date" datatype="xsd:dateTime" content="2007-11-04T00:00:00+01:00">Sunday, 4 November, 2007</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2007-11-09T00:00:00+01:00">Friday, 9 November, 2007</span></span></div> </div> </div> <div class="field field-name-field-thesis-attachement field-type-file field-label-above"> <h3><div class="field-label">Abstract&nbsp;</div></h3> <div class="field-items"> <div class="field-item even"><span class="file"><img class="file-icon" alt="PDF icon" title="application/pdf" src="/modules/file/icons/application-pdf.png" /> <a href="//molmod.ugent.be/sites/default/files/2007 AICHE KHemelsoet.pdf" type="application/pdf; length=58610">2007 AICHE KHemelsoet.pdf</a></span></div> </div> </div> Mon, 17 Oct 2011 10:45:40 +0000 wim 666 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/using-elementary-reactions-model-growth-processes-polyaromatic-hydrocarbons-under#comments