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Titolo:
Effects of many-body interactions on the preferential solvation of Mg2+ inaqueous ammonia solution: A Born-Oppenheimer ab initio QNL/MM dynamics study
Autore:
Tongraar, A; Sagarik, K; Rode, BM;
Indirizzi:
Suranaree Univ Technol, Inst Sci, Sch Chem, Nakhon Ratchasima 30000, Thailand Suranaree Univ Technol Nakhon Ratchasima Thailand 30000 30000, Thailand Innsbruck Univ, Dept Theoret Chem, Inst Gen Inorgan & Theoret Chem, A-6020Innsbruck, Austria Innsbruck Univ Innsbruck Austria A-6020 t Chem, A-6020Innsbruck, Austria
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 43, volume: 105, anno: 2001,
pagine: 10559 - 10564
SICI:
1520-6106(20011101)105:43<10559:EOMIOT>2.0.ZU;2-9
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS; MONTE-CARLO; QM/MM DYNAMICS; ELECTROLYTE SOLUTIONS; HYDRATION SHELL; LIQUID-AMMONIA; WATER; SIMULATIONS; ION; POTENTIALS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
59
Recensione:
Indirizzi per estratti:
Indirizzo: Tongraar, A Suranaree Univ Technol, Inst Sci, Sch Chem, Nakhon Ratchasima 30000, Thailand Suranaree Univ Technol Nakhon Ratchasima Thailand 30000 land
Citazione:
A. Tongraar et al., "Effects of many-body interactions on the preferential solvation of Mg2+ inaqueous ammonia solution: A Born-Oppenheimer ab initio QNL/MM dynamics study", J PHYS CH B, 105(43), 2001, pp. 10559-10564

Abstract

A combined ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation has been performed to describe the solvation shellstructure of Mg2+ in 18.4% aqueous ammonia solution. The most relevant region, the solvation sphere of Mg2+ in which the many-body effects are expected to play an important role, is treated by Born-Oppenheimer ab initio quantum mechanics using LANL2DZ basis sets, while the rest of the system is described on the basis of pairwise additive interactions. The results show a significant role of nonadditive contributions on the geometrical arrangementas well as on the coordination number of the solvated ion. An octahedral arrangement with five water and one ammonia ligand within the first solvation shell of Mg2+ is observed, in contrast to a polyhedral structure with sixwater and three ammonia molecules obtained by classical pair potential simulation. The observed differences in coordination numbers and in the preference for ligands are discussed on the basis of detailed simulation results.

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Documento generato il 05/04/20 alle ore 22:59:27