THE JOURNAL OF CHEMICAL PHYSICS 132, 104702, pp.1-10, 2010

Analytical and Molecular Simulation Study of Water Condensation Behaviour in Mesopores with Closed Ends

Changsoo Jang and Bongtae Han
Center for Advanced Life Cycle Engineering (CALCE)
Department of Mechanical Engineering
University of Maryland
College Park, MD 20742, U.S.A. 


Mesopores present in inorganic barrier films have a unique structure since the bottom sides are blocked by underlying polymer substrates. Characterization of pore blockage by water condensation is important in understanding gas transport mechanisms because the pore blockage changes the transmission behaviour of water vapor itself as well as other gases. In this study a water condensation behaviour inside mesopores is investigated analytically and numerically. Appropriate modifications from the classical Kelvin equation-based solution are suggested to account for local and discrete molecular interactions and submolecular meniscus tip geometry. Grand canonical Monte Carlo simulations are also conducted to simulate the present problem and the result is compared with the analytical solutions.

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