Skip to main content

Green Chemistry from Supercomputers: Car-Parrinello Simulations for Ionic Liquids

  • Conference paper
High Performance Computing on Vector Systems 2006

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 84.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 109.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. B. L. Bhargava and S. Balasubramanian. Intermolecular structure and dynamics in an ionic liquid: A Car-Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride. Chem. Phys. Lett., 417, 2005. http://dx.doi.org/10.1016/j.cplett.2005.10.050.

    Google Scholar 

  2. Mario G. Del Pópolo, Ruth M. Lynden-Bell, and Jorge Kohanoff. Ab initio molecular dynamics simulation of a room temperature ionic liquid. J. Phys. Ghem. B, 109, 2005. http://dx.doi.org/10.1021/jp044414g.

    Google Scholar 

  3. Michael Bühl, Alain Chaumont, Rachel Schuhammer, and Georges Wipff. Ab initio molecular dynamics of liquid 1,3-dimethylaimidazolium chloride. J. Phys. Ghem. B, 109, 2005. http://dx.doi.org/10.1021/jp0518299.

    Google Scholar 

  4. J. Hutter and D. Marx. Proceeding of the february conference in jülich. In J. Grotendorst, editor, Modern Methods and algorithms of Quantum chemistry, page 301, Jülich, 2000. John von Neumann Institute for Computing. http://www.fz-juelich.de/nic-series/Volumel/.

    Google Scholar 

  5. P. Hohenberg and W. Kohn. Inhomogeneous electron gas. Phys. Rev., 136:B864–B871, 1964.

    Article  MathSciNet  Google Scholar 

  6. W. Kohn and L. J. Sham. Self-consistent equations including exchange and correlation effects. Phys. Rev., 140:A1133–A1139, 1965.

    Article  MathSciNet  Google Scholar 

  7. W. E. Pickett. Pseudo potential methods in condensed matter applications. Comput. Phys. Rep., 115, 1989.

    Google Scholar 

  8. P. E. Blöchl. Projector augmented-wave method. Physical Review B, 50:17953–17979, 1994. http://dx.doi.org/10.1103/PhysRevB.50.17953.

    Article  Google Scholar 

  9. Jürg Hutter and Alessandro Curioni. Car-parrinello molecular dynamics on massively parallel computers. ChemPhysChem, 6:1788–1793, 2005.

    Article  Google Scholar 

  10. Barbara Kirchner, Ari P Seitsonen, and Jürg Hutter. Ionic liquids from car-parrinello simulations, Part I: Liquid AICl3. J. Phys. Chem. B, 110, 2006. http://dx.doi.org/10.1021/jp061365u.

    Google Scholar 

  11. Barbara Kirchner and Ari P Seitsonen. Ionic liquids from car-parrinello simulations, Part II: EMIM in Liquid AICl3. In preparation.

    Google Scholar 

  12. CPMD Copyright IBM Corp 1990–2006, Copyright MPI für Festkörperforschung Stuttgart 1997–2001. See also www.cmpd.org.

    Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Editor information

Editors and Affiliations

Rights and permissions

Reprints and permissions

Copyright information

© 2007 Springer-Verlag Berlin Heidelberg

About this paper

Cite this paper

Kirchner, B., Seitsonen, A.P. (2007). Green Chemistry from Supercomputers: Car-Parrinello Simulations for Ionic Liquids. In: Resch, M., Bönisch, T., Tiyyagura, S., Furui, T., Seo, Y., Bez, W. (eds) High Performance Computing on Vector Systems 2006. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-68743-6_9

Download citation

Publish with us

Policies and ethics