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- Lauenstein, A. (author)
Molecular dynamics simulation of an aqueous aluminium(III) chloride solution with three-body interactions
- Article/chapterEnglish2000
Publisher, publication year, extent ...
- 2000
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:kth-20142
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-20142URI
Supplementary language notes
- Language:English
- Summary in:English
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- SwePubSwePub
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Notes
- QC 20100525
- A molecular dynamics simulation of a 0.28 molar aqueous AlCl3 solution was performed with the flexible Bopp, Jancso, and Heinzinger (BJH) model for water and a newly developed three-body potential for Al3+-(H2O)(2) interactions derived from ab initio calculations. The simulations extended over 25 ps at an average temperature of 300 K. The structural properties of the solution are discussed on the basis of radial distribution functions and the orientation of the water molecules. Dynamical properties and OH frequency shifts were calculated from autocorrelation functions for the hydration shells of the ions.
Subject headings and genre
- MD simulation
- hydration
- aluminium chloride solution
- AlCl3(aq)
- three-body potential
- intramolecular vibrational frequencies
- aqueous solution
- hydration number
- ion-water interactions
- liquid water
- potential functions
- alcl3 solutions
- hydration
- hcl
- oh
Added entries (persons, corporate bodies, meetings, titles ...)
- Hermansson, KerstiKTH,Bioteknologi(Swepub:kth)u166y7hu (author)
- Lindgren, J. (author)
- Probst, M. (author)
- Bopp, P. A. (author)
- KTHBioteknologi (creator_code:org_t)
Related titles
- In:International Journal of Quantum Chemistry80:05-apr, s. 892-9060020-76081097-461X
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- Royal Institute of Technology
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