Grand canonical Monte Carlo (GCMC) and canonical ensemble molecular dynamics (NVT-MD) simulations were performed to investigate water adsorption properties in mesoporous silica thin films. The effect of pore radius on the adsorption properties was assessed using two models of mesoporous silica thin films having different pore radius and film thickness (1.38 and 5.66 nm in Model 1, respectively, and 1.81 and 7.30 nm in Model 2, respectively). In the simulations, a water adsorption layer or water menisci were formed in a mesopore accompanying the growth or shrinkage of stable adsorption layers on the upper and lower surfaces. The stable two water adsorption layers were formed on the pore surface in both models. The curvature radius of a water meniscus decreased monotonically and approached a constant value. In addition, NVT-MD simulations were performed to investigate the kinetics of water uptake into a model of mesoporous silica thin film having a radius and thickness of 1.38 and 7.93 nm (Model 3). The calculation results showed that the kinetics of water uptake depended on the number of water molecules and there were two different transport mechanisms in the pore. One was diffusion of water along the pore surface, and the other was capillary rise of liquid water.
Skip Nav Destination
ASME 2013 11th International Conference on Nanochannels, Microchannels, and Minichannels
June 16–19, 2013
Sapporo, Japan
Conference Sponsors:
- Fluids Engineering Division
- Heat Transfer Division
ISBN:
978-0-7918-5559-1
PROCEEDINGS PAPER
Molecular Simulation of Adsorbed Water on Mesoporous Silica Thin Films
Kyohei Yamashita,
Kyohei Yamashita
The University of Tokyo, Kashiwa, Japan
Search for other works by this author on:
Hirofumi Daiguji
Hirofumi Daiguji
The University of Tokyo, Kashiwa, Japan
Search for other works by this author on:
Kyohei Yamashita
The University of Tokyo, Kashiwa, Japan
Hirofumi Daiguji
The University of Tokyo, Kashiwa, Japan
Paper No:
ICNMM2013-73131, V001T12A008; 9 pages
Published Online:
December 4, 2013
Citation
Yamashita, K, & Daiguji, H. "Molecular Simulation of Adsorbed Water on Mesoporous Silica Thin Films." Proceedings of the ASME 2013 11th International Conference on Nanochannels, Microchannels, and Minichannels. ASME 2013 11th International Conference on Nanochannels, Microchannels, and Minichannels. Sapporo, Japan. June 16–19, 2013. V001T12A008. ASME. https://doi.org/10.1115/ICNMM2013-73131
Download citation file:
11
Views
Related Proceedings Papers
Related Articles
Molecular Dynamics Study of Solid Thin-Film Thermal Conductivity
J. Heat Transfer (August,2000)
Interface and Strain Effects on the Thermal Conductivity of Heterostructures: A Molecular Dynamics Study
J. Heat Transfer (October,2002)
Reactive Force Field (ReaxFF) and Universal Force Field Molecular Dynamic Simulation of Solid Electrolyte Interphase Components in Lithium-Ion Batteries
J. Electrochem. En. Conv. Stor (May,2024)
Related Chapters
Simulation and Optimization of Injection Process for LCD Cover
Proceedings of the 2010 International Conference on Mechanical, Industrial, and Manufacturing Technologies (MIMT 2010)
Molecular Dynamics and Mesoscopic Simulation for the Miscibility of Polypropylene/Polyamide-11 Blends
International Conference on Information Technology and Computer Science, 3rd (ITCS 2011)
Energy Balance for a Swimming Pool
Electromagnetic Waves and Heat Transfer: Sensitivites to Governing Variables in Everyday Life