Green Chemistry from Supercomputers: Car–Parrinello Simulations of Emim-Chloroaluminates Ionic Liquids

Barbara Kirchner and Ari P. Seitsonen
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Barbara Kirchner: Universität Leipzig, Lehrstuhl für Theoretische Chemie
Ari P. Seitsonen: CNRS & Université Pierre et Marie Curie, IMPMC

A chapter in High Performance Computing in Science and Engineering `07, 2008, pp 157-171 from Springer

Abstract: Abstract Ionic liquids (IL) or room temperature molten salts are alternatives to “more toxic” liquids [1]. Their solvent properties can be adjusted to the particular problem by combining the right cation with the right anion, which makes them designer liquids. Usually an ionic liquid is formed by an organic cation combined with an inorganic anion [2, 3]. Further discussions on the subject can be found in the following review articles [4–6].

Keywords: Ionic Liquid; Fast Fourier Transform; Radial Distribution Function; Basic Linear Algebra Subprogram; Radial Pair Distribution Function (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1007/978-3-540-74739-0_11

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