ZnO deposition in porous γ-Al₂O₃ via atomic layer deposition (ALD) is the critical first step for the fabrication of zeolitic imidazolate framework membranes using the ligand-induced perm-selectivation process (Science, 361 (2018), 1008–1011). A detailed computational fluid dynamics (CFD) model of the ALD reactor is developed using a finite-volume-based code and validated. It accounts for the transport processes within the feeding system and reaction chamber. The simulated precursor spatiotemporal profiles assuming no ALD reaction were used as boundary conditions in modeling diethylzinc reaction/diffusion in porous γ-Al₂O₃, the predictions of which agreed with experimental electron microscopy measurements. Further simulations confirmed that the present deposition flux is much less than the upper limit of flux, below which the decoupling of reactor/substrate is an accurate assumption. The modeling approach demonstrated here allows for the design of ALD processes for thin-film membrane formation including the synthesis of metal–organic framework membranes.

中文翻译：

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用于在介孔衬底中形成薄沉积物的原子层沉积的数值模拟

通过原子层沉积 (ALD)在多孔 γ-Al ₂ O _{3 中}沉积 ZnO是使用配体诱导的渗透选择工艺制造沸石咪唑骨架膜的关键第一步 (Science, 361 (2018), 1008–1011 ）。使用基于有限体积的代码开发并验证了 ALD 反应器的详细计算流体动力学 (CFD) 模型。它考虑了进料系统和反应室内的传输过程。在模拟多孔 γ-Al ₂ O _{3 中的}二乙基锌反应/扩散时，假设没有 ALD 反应的模拟前体时空分布用作边界条件，其预测与实验电子显微镜测量一致。进一步的模拟证实，目前的沉积通量远小于通量上限，低于该上限时，反应器/基材的解耦是一个准确的假设。这里展示的建模方法允许设计用于薄膜膜形成的 ALD 工艺，包括金属-有机框架膜的合成。