The structure of concentrated Li-ammonia solutions as derived from MD simulations

• Дата: 2003
• Автори: Hannongbua, S., Remsungnen, T., Kiselev, M., Heinzinger, K.
• Формат: Стаття
• Мова: English
• Опубліковано: Інститут фізики конденсованих систем НАН України 2003
• Назва видання: Condensed Matter Physics
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/120755
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Цитувати: The structure of concentrated Li-ammonia solutions as derived from MD simulations / S. Hannongbua, T. Remsungnen, M. Kiselev, K. Heinzinger // Condensed Matter Physics. — 2003. — Т. 6, № 3(35). — С. 459-470. — Бібліогр.: 20 назв. — англ.

The results of Molecular Dynamics simulations of lithium-ammonia solutions over the whole concentration range from 0.5 to 19.6 MPM at 240 K are reported. The pseudopotential theory is employed at the higher concentrations and the direct contribution to the total potential which has been derived from ab initio calculations has been supplemented by three-body terms. The resulting partial structure and radial distribution functions are compared in detail with recent X-ray and neutron diffraction studies with isotopic substitution. There is an overall good agreement between simulation and experiment. Differences are discussed. The solvation number of the lithium ion is found to be six for the dilute solution and four for the higher concentrations in analogy to the hydration of Li⁺ found for various aqueous solutions.