Calculations of interaction energy between certain components of large multimolecular complexes
- Авторы: Ryzhkov M.1, Delley B.2
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Учреждения:
- Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences
- Paul Scherrer Institut, WHGA 123
- Выпуск: Том 66, № 8 (2017)
- Страницы: 1419-1427
- Раздел: 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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Аннотация
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.
Об авторах
M. Ryzhkov
Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences
Автор, ответственный за переписку.
Email: ryz@ihim.uran.ru
Россия, 91 ul. Pervomayskaya, Ekaterinburg, 620990
B. Delley
Paul Scherrer Institut, WHGA 123
Email: ryz@ihim.uran.ru
Швейцария, Villigen PSI, CH-5232