Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture
- Author
- SHEEHAN, M. E1 ; SHARRATT, P. N
[1] Department of Chemical Engineering, UMIST, PO Box 88, Manchester M60 1QD, United Kingdom - Conference title
- Proceedings of the European Symposium on Computer Aided Process Engineering(ESCAPE-8)
- Conference name
- ESCAPE-8: European Symposium on Computer Aided Process Engineering (8 ; Brugge 1998-05-24) = Event of the European Federation of Chemical Engineering (EFCE) (EFCE) (604 ; Brugge 1998-05-24) = Event of the Working Party on Computer Aided Process Engineering (CAPE) (CAPE) (31 ; Brugge 1998-05-24)
- Author (monograph)
- FROMENT, G. F (Editor)1 ; KALITVENTZEFF, B (Editor)2
Royal Flemish Society of Engineers ; Technological Institute, Belgium (Funder/Sponsor)
European Federation of Chemical Engineering, Europe (Funder/Sponsor)
European Federation of Chemical Engineering ; Working Party on Computer Aided Process Engineering, Europe (Funder/Sponsor)
[1] Laboratorium voor Petrochemische Techniek, Universiteit Gent, Belgium
[2] Laboratoire d'Analyse et de Synthèse des Systèmes Chimiques, Université de Liège, Belgium - Source
Computers & chemical engineering. 1998, Vol 22, pp 27-33 ; SUP ; ref : 15 ref
- CODEN
- CCENDW
- ISSN
- 0098-1354
- Scientific domain
- Chemical engineering; Computer science
- Publisher
- Elsevier, Oxford
- Publication country
- United Kingdom
- Document type
- Conference Paper
- Language
- English
- Keyword (fr)
- Addition Diels Alder Cinétique Coefficient activité Conception assistée Cyclopentadiène Effet solvant Energie libre Gibbs Equilibre liquide liquide Extraction liquide liquide Génie procédés Méthode dynamique moléculaire Propriété thermodynamique Simulation numérique Sélectivité Vitesse réaction Acrylique acide ester méthyle
- Keyword (en)
- Diels Alder addition Kinetics Activity coefficient Computer aided design Cyclopentadiene Solvent effect Gibbs free energy Liquid liquid equilibrium Liquid liquid extraction Process engineering Molecular dynamics method Thermodynamic properties Numerical simulation Selectivity Reaction rate
- Keyword (es)
- Adición Diels Alder Cinética Coeficiente actividad Concepción asistida Efecto solvente Energía libre Gibbs Equilibrio líquido líquido Extracción líquido líquido Método dinámico molecular Propiedad termodinámica Simulación numérica Selectividad Velocidad reacción
- Classification
- Pascal
- 001 Exact sciences and technology / 001C Chemistry / 001C03 Organic chemistry / 001C03B Reactivity and mechanisms / 001C03B02 Kinetics and mechanisms
- Discipline
- Organic chemistry
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 2258110
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
Access to the document
Install on your browser
DOI
10.1016/S0098-1354(98)00035-0 
https://dx.doi.org/10.1016/S0098-1354(98)00035-0
"O:13:\"PanistOpenUrl\":36:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000idc\";N;s:6:\"\u0000*\u0000fmt\";s:10:\"proceeding\";s:6:\"\u0000*\u0000doi\";s:29:\"10.1016\/S0098-1354(98)00035-0\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:154:\"Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture\";s:9:\"\u0000*\u0000jtitle\";s:32:\"Computers & chemical engineering\";s:9:\"\u0000*\u0000stitle\";s:17:\"Comput. chem. eng\";s:7:\"\u0000*\u0000date\";s:4:\"1998\";s:9:\"\u0000*\u0000volume\";s:2:\"22\";s:8:\"\u0000*\u0000issue\";s:0:\"\";s:8:\"\u0000*\u0000spage\";s:2:\"27\";s:8:\"\u0000*\u0000epage\";s:2:\"33\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0098-1354\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:7:\"SHEEHAN\";s:10:\"\u0000*\u0000aufirst\";s:4:\"M. E\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:1:{i:0;s:14:\"SHARRATT, P. N\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"CCENDW\";s:8:\"\u0000*\u0000genre\";s:10:\"proceeding\";s:7:\"\u0000*\u0000part\";s:3:\"SUP\";s:9:\"\u0000*\u0000btitle\";s:85:\"Proceedings of the European Symposium on Computer Aided Process Engineering(ESCAPE-8)\";s:8:\"\u0000*\u0000title\";s:154:\"Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture\";s:8:\"\u0000*\u0000place\";s:6:\"Oxford\";s:6:\"\u0000*\u0000pub\";s:8:\"Elsevier\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
Panist access
"O:12:\"IstexOpenUrl\":35:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000fmt\";s:10:\"proceeding\";s:6:\"\u0000*\u0000doi\";s:29:\"10.1016\/S0098-1354(98)00035-0\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:154:\"Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture\";s:9:\"\u0000*\u0000jtitle\";s:32:\"Computers & chemical engineering\";s:9:\"\u0000*\u0000stitle\";s:17:\"Comput. chem. eng\";s:7:\"\u0000*\u0000date\";s:4:\"1998\";s:9:\"\u0000*\u0000volume\";s:2:\"22\";s:8:\"\u0000*\u0000issue\";s:0:\"\";s:8:\"\u0000*\u0000spage\";s:2:\"27\";s:8:\"\u0000*\u0000epage\";s:2:\"33\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0098-1354\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:7:\"SHEEHAN\";s:10:\"\u0000*\u0000aufirst\";s:4:\"M. E\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:1:{i:0;s:14:\"SHARRATT, P. N\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"CCENDW\";s:8:\"\u0000*\u0000genre\";s:10:\"proceeding\";s:7:\"\u0000*\u0000part\";s:3:\"SUP\";s:9:\"\u0000*\u0000btitle\";s:85:\"Proceedings of the European Symposium on Computer Aided Process Engineering(ESCAPE-8)\";s:8:\"\u0000*\u0000title\";s:154:\"Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture\";s:8:\"\u0000*\u0000place\";s:6:\"Oxford\";s:6:\"\u0000*\u0000pub\";s:8:\"Elsevier\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
Istex access
"O:16:\"UnpaywallOpenUrl\":35:{s:8:\"\u0000*\u0000email\";s:27:\"assistance-portail@inist.fr\";s:6:\"\u0000*\u0000fmt\";N;s:6:\"\u0000*\u0000doi\";s:29:\"10.1016\/S0098-1354(98)00035-0\";s:6:\"\u0000*\u0000pii\";N;s:7:\"\u0000*\u0000pmid\";N;s:9:\"\u0000*\u0000atitle\";N;s:9:\"\u0000*\u0000jtitle\";N;s:9:\"\u0000*\u0000stitle\";N;s:7:\"\u0000*\u0000date\";N;s:9:\"\u0000*\u0000volume\";N;s:8:\"\u0000*\u0000issue\";N;s:8:\"\u0000*\u0000spage\";N;s:8:\"\u0000*\u0000epage\";N;s:8:\"\u0000*\u0000pages\";N;s:7:\"\u0000*\u0000issn\";N;s:8:\"\u0000*\u0000eissn\";N;s:9:\"\u0000*\u0000aulast\";N;s:10:\"\u0000*\u0000aufirst\";N;s:9:\"\u0000*\u0000auinit\";N;s:10:\"\u0000*\u0000auinitm\";N;s:5:\"\u0000*\u0000au\";N;s:9:\"\u0000*\u0000aucorp\";N;s:7:\"\u0000*\u0000isbn\";N;s:8:\"\u0000*\u0000coden\";N;s:8:\"\u0000*\u0000genre\";N;s:7:\"\u0000*\u0000part\";N;s:9:\"\u0000*\u0000btitle\";N;s:8:\"\u0000*\u0000title\";N;s:8:\"\u0000*\u0000place\";N;s:6:\"\u0000*\u0000pub\";N;s:10:\"\u0000*\u0000edition\";N;s:9:\"\u0000*\u0000tpages\";N;s:9:\"\u0000*\u0000series\";N;s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";N;}"
Unpaywall access
"O:16:\"EuropePMCOpenUrl\":35:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000fmt\";s:10:\"proceeding\";s:6:\"\u0000*\u0000doi\";s:29:\"10.1016\/S0098-1354(98)00035-0\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:154:\"Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture\";s:9:\"\u0000*\u0000jtitle\";s:32:\"Computers & chemical engineering\";s:9:\"\u0000*\u0000stitle\";s:17:\"Comput. chem. eng\";s:7:\"\u0000*\u0000date\";s:4:\"1998\";s:9:\"\u0000*\u0000volume\";s:2:\"22\";s:8:\"\u0000*\u0000issue\";s:0:\"\";s:8:\"\u0000*\u0000spage\";s:2:\"27\";s:8:\"\u0000*\u0000epage\";s:2:\"33\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0098-1354\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:7:\"SHEEHAN\";s:10:\"\u0000*\u0000aufirst\";s:4:\"M. E\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:1:{i:0;s:14:\"SHARRATT, P. N\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"CCENDW\";s:8:\"\u0000*\u0000genre\";s:10:\"proceeding\";s:7:\"\u0000*\u0000part\";s:3:\"SUP\";s:9:\"\u0000*\u0000btitle\";s:85:\"Proceedings of the European Symposium on Computer Aided Process Engineering(ESCAPE-8)\";s:8:\"\u0000*\u0000title\";s:154:\"Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture\";s:8:\"\u0000*\u0000place\";s:6:\"Oxford\";s:6:\"\u0000*\u0000pub\";s:8:\"Elsevier\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
Europe PubMed Central access
"O:11:\"BaseOpenUrl\":35:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000fmt\";s:10:\"proceeding\";s:6:\"\u0000*\u0000doi\";s:29:\"10.1016\/S0098-1354(98)00035-0\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:154:\"Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture\";s:9:\"\u0000*\u0000jtitle\";s:32:\"Computers & chemical engineering\";s:9:\"\u0000*\u0000stitle\";s:17:\"Comput. chem. eng\";s:7:\"\u0000*\u0000date\";s:4:\"1998\";s:9:\"\u0000*\u0000volume\";s:2:\"22\";s:8:\"\u0000*\u0000issue\";s:0:\"\";s:8:\"\u0000*\u0000spage\";s:2:\"27\";s:8:\"\u0000*\u0000epage\";s:2:\"33\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0098-1354\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:7:\"SHEEHAN\";s:10:\"\u0000*\u0000aufirst\";s:4:\"M. E\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:1:{i:0;s:14:\"SHARRATT, P. N\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"CCENDW\";s:8:\"\u0000*\u0000genre\";s:10:\"proceeding\";s:7:\"\u0000*\u0000part\";s:3:\"SUP\";s:9:\"\u0000*\u0000btitle\";s:85:\"Proceedings of the European Symposium on Computer Aided Process Engineering(ESCAPE-8)\";s:8:\"\u0000*\u0000title\";s:154:\"Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture\";s:8:\"\u0000*\u0000place\";s:6:\"Oxford\";s:6:\"\u0000*\u0000pub\";s:8:\"Elsevier\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
Base Search access
"O:12:\"ArXivOpenUrl\":35:{s:10:\"\u0000*\u0000openUrl\";N;s:6:\"\u0000*\u0000fmt\";s:10:\"proceeding\";s:6:\"\u0000*\u0000doi\";s:29:\"10.1016\/S0098-1354(98)00035-0\";s:6:\"\u0000*\u0000pii\";s:0:\"\";s:7:\"\u0000*\u0000pmid\";s:0:\"\";s:9:\"\u0000*\u0000atitle\";s:154:\"Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture\";s:9:\"\u0000*\u0000jtitle\";s:32:\"Computers & chemical engineering\";s:9:\"\u0000*\u0000stitle\";s:17:\"Comput. chem. eng\";s:7:\"\u0000*\u0000date\";s:4:\"1998\";s:9:\"\u0000*\u0000volume\";s:2:\"22\";s:8:\"\u0000*\u0000issue\";s:0:\"\";s:8:\"\u0000*\u0000spage\";s:2:\"27\";s:8:\"\u0000*\u0000epage\";s:2:\"33\";s:8:\"\u0000*\u0000pages\";s:0:\"\";s:7:\"\u0000*\u0000issn\";s:9:\"0098-1354\";s:8:\"\u0000*\u0000eissn\";s:0:\"\";s:9:\"\u0000*\u0000aulast\";s:7:\"SHEEHAN\";s:10:\"\u0000*\u0000aufirst\";s:4:\"M. E\";s:9:\"\u0000*\u0000auinit\";s:0:\"\";s:10:\"\u0000*\u0000auinitm\";s:0:\"\";s:5:\"\u0000*\u0000au\";a:1:{i:0;s:14:\"SHARRATT, P. N\";}s:9:\"\u0000*\u0000aucorp\";s:0:\"\";s:7:\"\u0000*\u0000isbn\";s:0:\"\";s:8:\"\u0000*\u0000coden\";s:6:\"CCENDW\";s:8:\"\u0000*\u0000genre\";s:10:\"proceeding\";s:7:\"\u0000*\u0000part\";s:3:\"SUP\";s:9:\"\u0000*\u0000btitle\";s:85:\"Proceedings of the European Symposium on Computer Aided Process Engineering(ESCAPE-8)\";s:8:\"\u0000*\u0000title\";s:154:\"Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture\";s:8:\"\u0000*\u0000place\";s:6:\"Oxford\";s:6:\"\u0000*\u0000pub\";s:8:\"Elsevier\";s:10:\"\u0000*\u0000edition\";s:0:\"\";s:9:\"\u0000*\u0000tpages\";s:0:\"\";s:9:\"\u0000*\u0000series\";s:0:\"\";s:8:\"\u0000*\u0000proxy\";s:30:\"http:\/\/proxyout.inist.fr:8080\/\";s:12:\"\u0000*\u0000integrite\";b:1;}"
arXiv access
