Name
Title | ||
|---|---|---|
Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution. |
Abstract | ||
|---|---|---|
Structural and dynamical properties of the TiO2+ 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 interactions. Both first and second hydration shell have been treated at Hartree-Fock (HF) quantum mechanical level. A Ti-O bond distance of 1.5 angstrom was observed for the [Ti = O](2+) ion. The first hydration shell of the ion shows a varying coordination number ranging from 5 to 7, five being the dominant one and representing one axial and four equatorial water molecules directly coordinated to Ti, which are located at 2.3 angstrom and 2.1 angstrom, respectively. The flexibility in the coordination number reflects the fast exchange processes, which occur only at the oxo atom, where water ligands are weakly bound through hydrogen bonds. Considering the first shell hydration, the composition of the TiO2+ hydrate can be characterized as [(H2O)(0.7)(H2O)(4)(eq)(H2O)(ax)](2+). The second shell consists in average of 12 water molecules located at a mean distance of 4.4 angstrom. Several other structural parameters such as radial and angular distribution functions and coordination number distributions were analyzed to fully characterize the hydration structure of the TiO2+ ion in aqueous solution. For the dynamics of the TiO2+ ion, different sets of dynamical parameters such as Ti=O, Ti-O-eq, and Ti-O-ax stretching frequencies and ligands' mean residence times were evaluated. During the simulation time of 15 ps, 3 water exchange processes in the first shell were observed at the oxo atom, corresponding to a mean residence time of 3.6 ps. The ligands' mean residence time for the second shell was determined as 3.5 ps. (C) 2007 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2007 | 10.1002/jcc.20659 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
QMCF,titanium (IV),MD simulation | Solvation shell,Hydrate,Coordination number,Computational chemistry,Chemistry,Atom,Molecular dynamics,Ab initio,Ion,Aqueous solution | Journal |
Volume | Issue | ISSN |
28 | 10 | 0192-8651 |
Citations | PageRank | References |
3 | 0.74 | 2 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| M Qaiser Fatmi | 1 | 4 | 1.44 |
| Thomas S Hofer | 2 | 20 | 6.56 |
| Bernhard R Randolf | 3 | 7 | 3.45 |
| B M Rode | 4 | 33 | 18.67 |