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Title: Silica Surface States and their Wetting Characteristics

Journal Article · · Surface Innovations
 [1];  [1];  [2];  [3];  [1]
  1. Univ. of Utah, Salt Lake City, UT (United States)
  2. Louisiana Tech Univ., Ruston, LA (United States)
  3. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
+ Show Author Affiliations

The wetting characteristics of silica (SiO2) surfaces can be described by molecular dynamics (MD) and ab initio simulations, including comparison of silica surfaces (talc (001), siloxanated quartz, tridymite (001) and quartz (001)), some of which have not been considered previously in the literature. Classic MD and ab initio simulation methods have been used to determine the contact angle, interfacial water structure, hydroxylation reaction and hydration energy, the results of which are compared with experimental results reported in the literature. Additionally, wetting of silica surfaces depends on surface polarity and extent of hydroxylation. The non-polar siloxane surfaces are characterized by a contact angle of about 80°, an MD ‘water exclusion zone’ of about 3 Å, a relaxed interfacial water orientation, inertness to hydroxylation and minimal hydration energy. The polar silica surfaces can be wetted by water and have a more ordered interfacial water structure. Silanol groups form at the polar silica surface during hydroxylation reactions, and the calculated hydration energy of -1·2 and -1·6 eV matches the experimental heat of immersion measurements reported in the literature, which correspond to hydrogen (H) bonding with interfacial water. In conclusion, fundamental understanding of silica surfaces is important for understanding flotation phenomena and fluid flow in silica nanopores.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE); Univ. of Utah, Salt Lake City, UT (United States). Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0019285
OSTI ID:
1595107
Journal Information:
Surface Innovations, Vol. 8, Issue 3; ISSN 2050-6252
Publisher:
ICE PublishingCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 14 works
Citation information provided by
Web of Science

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
Silica
Polarity
Wetting
Contact Angle
Molecular Dynamics Simulation
Interfacial Water Structure
Ab-initio Simulation
Hydroxylation
Hydration Energy