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Green Chemistry: Ionic Liquids via First-Principles Molecular Dynamics Simulations

Project IL-FPMD
Research Area Computational chemistry
Principal Investigator(s) Barbara Kirchner
  • Universität Leipzig, Germany
  • CNRS & Université Pierre et Marie Curie, France
  • ETH Zürich, Switzerland


Ionic liquids are important solvents in chemical industry, and are often labelled with “green chemistry” because they are non-volatile and can thus be recycled during reactions, and since they are already at or close to room temperature mild reactions conditions can be employed. Many of the basic physical properties of ionic liquids are still insufficiently known to permit the rational design of an ionic liquid suited for a wanted solute or reaction.

First-principles molecular dynamics such as the Car-Parrinello method is a powerful tool for studying liquids and other finite-temperature effects. Therein the electronic structure of the system under study is described using density functional theory, and the ions are moved along the Newtonian trajectories at finite temperatures. In this project we shall study one particular field of green chemistry, namely ionic liquids. First-principles molecular dynamics is required to describe the relevant interactions in all these liquids.

The project consists of scientists studying scientifically challenging problems with the CPMD (supported by DEISA) and CP2K codes, whose scaling and numerical efficiency is well known and has been demonstrated elsewhere. The capacity provided by the DEISA project can enable us to investigate and explain structure-function relationships of ionic liquids, their interplay with surfaces and solvated compounds as well as reactions that are carried out in such green solvents.


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