Molecular Dynamics of Ionic Transport and Electrokinetic Effects in Realistic Silica Channels
Journal Article
·
· Journal of Physical Chemistry
OSTI ID:941093
Silica is one of the most widely used inorganic materials in experiments and applications involving aqueous solutions of biomolecules, nanoparticles, etc. In this paper, we construct a detailed atomistic model of a silica interface that captures the essential experimentally known properties of a silica interface. We then perform all-atom molecular dynamics simulations of a silica nanochannel subjected to either an external pressure or an electric field and provide an atomistic description of ionic transport and both electro-osmotic flow and streaming currents for a solution of monovalent (0.4 M NaCl) as well as divalent (0.2 and 1.0 M CaCl{sub 2}) salts. Our results allow a detailed investigation of {zeta}-potentials, Stern layer conductance, charge inversion, ionic mobilities, as well as continuum theories and Onsager relations. We conclude with a discussion on the implications of our results for silica nanopore experiments and micro- and nanofluidic devices.
- Research Organization:
- Ames Laboratory (AMES), Ames, IA
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- AC02-07CH11358
- OSTI ID:
- 941093
- Report Number(s):
- IS-J 7333
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 27 Vol. 112; ISSN 1932-7447
- Country of Publication:
- United States
- Language:
- English
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