𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ion pairing in aqueous calcium chloride solution: Molecular dynamics simulation and diffraction studies

✍ Scribed by Tünde Megyes; Imre Bakó; Szabolcs Bálint; Tamás Grósz; Tamás Radnai

Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
622 KB
Volume
129
Category
Article
ISSN
0167-7322

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Local order in aqueous lithium chloride
Local order in aqueous lithium chloride solutions as studied by X-ray scattering and molecular dynamics simulations
✍ Salah Bouazizi; Salah Nasr 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 447 KB

X-ray scattering and molecular dynamics (MD) simulations are carried out on pure water and aqueous lithium chloride solutions at four salt concentrations 0.5, 1.5, 3 and 4 molal. Both experimental and theoretical results indicate a decrease of hydrogen bonding in liquid water as compared with pure f

Ion pairing and counterion condensation
Ion pairing and counterion condensation in aqueous electrolyte and polyelectrolyte solutions: Insights from molecular simulation
✍ Ariel A. Chialvo; J. Michael Simonson 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 442 KB

We discuss the molecular-based study of ion-pair formation in LiCl aqueous solutions and its implications on the interpretation of the raw data from neutron diffraction with isotopic substitution experiments, the counterion condensation in aqueous polyelectrolyte solutions comprising short-chain lit

Quantum mechanical charge field molecula
Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution
✍ M. Qaiser Fatmi; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 438 KB 👁 2 views

## Abstract Structural and dynamical properties of the TiO^2+^ ion in aqueous solution have been investigated by using the new ab initio quantum mechanical charge field (QMCF) molecular dynamics (MD) formalism, which does not require any other potential functions except those for solvent–solvent in

Structure and dynamics of the Cr(III) io
Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation
✍ Chinapong Kritayakornupong; Kristof Plankensteiner; Bernd M. Rode 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 202 KB 👁 2 views

## Abstract Structural and dynamical properties of the Cr(III) ion in aqueous solution have been investigated using a combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation. The hydration structure of Cr(III) was determined in terms of radial distributi