Department of Energy, Politecnico di Torino, Corso Duca degli Abruzzi 24, Torino 10129, Italy.
Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
Nat Commun. 2016 Oct 3;7:12762. doi: 10.1038/ncomms12762.
A comprehensive understanding of molecular transport within nanoporous materials remains elusive in a broad variety of engineering and biomedical applications. Here, experiments and atomistic simulations are synergically used to elucidate the non-trivial interplay between nanopore hydrophilicity and surface barriers on the overall water transport through zeolite crystals. At these nanometre-length scales, these results highlight the dominating effect of surface imperfections with reduced permeability on the overall water transport. A simple diffusion resistance model is shown to be sufficient to capture the effects of both intracrystalline and surface diffusion resistances, thus properly linking simulation to experimental evidence. This work suggests that future experimental work should focus on eliminating/overcoming these surface imperfections, which promise an order of magnitude improvement in permeability.
在各种工程和生物医学应用中，对纳米多孔材料内部的分子输运的全面理解仍然难以捉摸。在这里，实验和原子模拟协同使用，阐明了纳米孔亲水性与表面势垒之间的复杂相互作用对沸石晶体整体水输运的影响。在这些纳米级长度尺度上，这些结果突出了表面不完整性对整体水输运的渗透率降低的主导作用。研究表明，一个简单的扩散阻力模型足以捕捉晶内扩散阻力和表面扩散阻力的影响，从而将模拟与实验证据正确联系起来。这项工作表明，未来的实验工作应集中于消除/克服这些表面缺陷，这有望将渗透率提高一个数量级。
