Email this article Calculations of interaction energy between certain components of large multimolecular complexes
- Authors: Ryzhkov M.V.1, Delley B.2
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Affiliations:
- Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences
- Paul Scherrer Institut, WHGA 123
- Issue: Vol 66, No 8 (2017)
- Pages: 1419-1427
- Section: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/241070
- DOI: https://doi.org/10.1007/s11172-017-1902-9
- ID: 241070
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Abstract
A scheme is proposed for calculating the energies of interaction between certain components of large multimolecular systems. These energies are used to model the binding and extraction of metal ions and metal complexes in solutions. The procedure can be extended with ease to calculate the energies of interaction between any two components of an arbitrary polyatomic system. Practical application of the scheme is illustrated taking actinide binding by different sorbents in solutions as examples.
About the authors
M. V. Ryzhkov
Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences
Author for correspondence.
Email: ryz@ihim.uran.ru
Russian Federation, 91 ul. Pervomayskaya, Ekaterinburg, 620990
B. Delley
Paul Scherrer Institut, WHGA 123
Email: ryz@ihim.uran.ru
Switzerland, Villigen PSI, CH-5232
