Advanced search
Publication Cover
Molecular Simulation Volume 31, 2005 - Issue 10
Submit an article Journal homepage
53
Views
7
CrossRef citations to date
0
Altmetric
Original Articles

Molecular dynamics simulation of fluorination effect for solvation of trifluoromethylbenzoic acid isomers in supercritical carbon dioxide

H. Higashi Kanazawa University, Division of Material Engineering, Graduate School of Natural Science & Technology, Kakuma-machi, Kanazawa, 920-1192, JapanCorrespondence[email protected]
,
Y. Iwai Kyushu University, Faculty of Engineering, Department of Chemical Engineering, 6-10-1 Hakozaki Higashi-ku, Fukuoka, 812-8581, Japan
,
K. Miyazaki Kyushu University, Faculty of Engineering, Department of Chemical Engineering, 6-10-1 Hakozaki Higashi-ku, Fukuoka, 812-8581, Japan
&
Y. Arai Kyushu University, Faculty of Engineering, Department of Chemical Engineering, 6-10-1 Hakozaki Higashi-ku, Fukuoka, 812-8581, Japan
Pages 725-730 | Published online: 19 Aug 2006

References

  • Fried , J.R. and Hu , N. 2003 . The molecular basis of CO2 interaction with polymers containing fluorinated groups: Computational chemistry of model compounds and molecular simulation of poly [bis(2,2,2- trifluoroethoxy)phosphazene] . Polymer , 44 : 4363 – 4372 .
  • Galand , N. and Wipff , G. 2003 . Solvation of benzene derivatives in SC–CO2: A molecular dynamics study of fluorination effects . N. J. Chem. , 27 : 1319 – 1325 .
  • Laintz , K.E. , Wai , C.M. , Yonker , C.R. and Smith , R.D. 1991 . Solubility of fluorinated metal diethyldithiocarbamates in supercritical carbon dioxide . J. Supercrit. Fluids , 4 : 194 – 198 .
  • Hoefling , T.A. , Enick , R.M. and Beckman , E.J. 1991 . Microemulsions in near-critical and supercritical CO2 . J. Phys. Chem. , 95 : 7127 – 7129 .
  • Laitinen , A. , Jauhiainen , O. and Aaltonen , O. 2000 . Solubility of fluorinated pharmaceuticals in dense carbon dioxide . Org. Process Res. Dev. , 4 : 353 – 356 .
  • Krafft , M.P. and Riess , J.G. 1998 . Highly fluorinated amphiphiles and colloidal systems, and their applications in the biomedical field. A contribution . Biochimie , 80 : 489 – 514 .
  • Enick , R. , Beckman , E. , Yazdi , A. , Krukonis , V. , Schonemann , H. and Howell , J. 1998 . Phase behavior of CO2-perfluoropolyether oil mixtures and CO2- perfluoropolyether chelating agent mixtures . J. Supercrit. Fluids , 13 : 121 – 126 .
  • Raveendran , P. and Wallen , S.L. 2003 . Exploring CO2-philicity: Effects of stepwise fluorination . J. Phys. Chem. B , 107 : 1473 – 1477 .
  • Brady , J.E. and Carr , P.W. 1985 . A study of solvatochromic linear energy relationships in a homologous series of n-alkanes and n-alkylnitriles . J. Phys. Chem. , 89 : 1813 – 1822 .
  • Yee , G.G. , Fulton , J.L. and Smith , R.D. 1992 . Fourier-transform infrared-spectroscopy of molecular- interactions of heptafluoro-1-butanol or 1-butanol in supercritical carbon dioxide and supercritical ethane . J. Phys. Chem. , 96 : 6172 – 6181 .
  • Yonker , C.R. 2000 . Solution dynamics of perfluorobenzene, benzene, and perdeuteriobenzene in carbon dioxide as a function of pressure and temperature . J. Phys. Chem. A , 104 : 685 – 691 .
  • Dardin , A. , DeSimone , J.M. and Samulski , E.T. 1998 . Fluorocarbons dissolved in supercritical carbon dioxide. NMR evidence for specific solute–solvent interactions . J. Phys. Chem. B , 102 : 1775 – 1780 .
  • Higashi , H. , Iwai , Y. , Miyazaki , K. , Ogino , Y. , Oki , M. and Arai , Y. 2005 . Measurement and correlation of solubilities for trifluoromethylbenzoic acid isomers in supercritical carbon dioxide . J. Supercrit. Fluids , 33 : 15 – 20 .
  • Rappe , A.K. , Casewit , C.J. , Colwell , K.S. , Goddard , W.A. and Skiff , W.M. 1992 . UFF a full periodic-table force-field for molecular mechanics and molecular dynamics simulations . J. Am. Chem. Soc. , 114 : 10024 – 10035 .
  • Harris , J.G. and Yung , K.H. 1995 . Carbon dioxides liquid–vapor coexistence curve and critical properties as predicted by a simple molecular-model . J. Phys. Chem. , 99 : 12021 – 12024 .
  • Rappe , A.K. and Goddard , W.A. 1991 . Charge equilibration for molecular dynamics simulations . J. Phys. Chem. , 95 : 3358 – 3363 .
  • Ewald , P. 1921 . Die berechnung opticher und elektrostatischer gitterpotentiale . Ann. Phys. , 64 : 253 – 287 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.