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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Lowe, Benjamin M. Skylaris, Chris-Kriton Green, Nicolas G. |
| Description | Author Affiliation: Lowe BM ( Complex Systems Simulation and the Electronics and Computer Science Department, University of Southampton, UK. Electronic address: ben.lowe.uk@googlemail.com.); Skylaris CK ( School of Chemistry, University of Southampton, UK. Electronic address: c.skylaris@soton.ac.uk.); Green NG ( Department of Electronics and Computer Science, Nano Research Group, University of Southampton, UK. Electronic address: ng2@ecs.soton.ac.uk.) |
| Abstract | HYPOTHESIS: Silanol groups at the silica-water interface determine not only the surface charge, but also have an important role in the binding of ions and biomolecules. As the pH is increased above pH 2, the silica surface develops a net negative charge primarily due to deprotonation of the silanol group. An improved understanding of the energetics and mechanisms of this fundamentally important process would further understanding of the relevant dynamics. SIMULATIONS: Density Functional Theory ab initio molecular dynamics and geometry optimisations were used to investigate the mechanisms of surface neutralisation and charging in the presence of OH(-) and H3O(+) respectively. This charging mechanism has received little attention in the literature. FINDINGS: The protonation or deprotonation of isolated silanols in the presence of H3O(+) or OH(-), respectively, was shown to be a highly rapid, exothermic reaction with no significant activation energy. This process occurred via a concerted motion of the protons through 'water wires'. Geometry optimisations of large water clusters at the silica surface demonstrated proton transfer to the surface occurring via the rarely discussed 'proton holes' mechanism. This indicates that surface protonation is possible even when the hydronium ion is distant (at least 4 water molecules separation) from the surface. |
| ISSN | 00219797 |
| Journal | Journal of Colloid and Interface Science |
| Volume Number | 451 |
| e-ISSN | 10957103 |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-08-01 |
| Publisher Place | United States |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Colloid & Interface Science |
| Content Type | Text |
| Resource Type | Article |
| Subject | Surfaces, Coatings and Films Colloid and Surface Chemistry Biomaterials Electronic, Optical and Magnetic Materials |
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