Atomistic modelling of water transport and adsorption mechanisms in silicoaluminophosphate for thermal energy storage

Matteo Fasano,Gabriele Falciani,Vincenza Brancato,Valeria Palomba,Pietro Asinari,Eliodoro Chiavazzo,Andrea Frazzica

Applied Thermal Engineering（2019）

引用 24|浏览12

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摘要

•First experimentally supported classical molecular force field of water in SAPO-34.•Classical Monte Carlo correctly predicts S-shaped water adsorption isotherms.•Four-fold improvement on the state-of-the-art of numerical isotherms.•Simulations show preferential adsorption in bigger cages of zeotype framework.

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关键词

Thermal energy storage,Molecular dynamics,Monte Carlo,SAPO-34,Water,Adsorption

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