Harnessing Pore Size in COF Membranes: A Concentration Gradient-Driven Molecular Dynamics Study on Enhanced H

• Tác giả: Merdan Batyrow, Ilknur Erucar, Zeynep Pinar Haslak, Parivash Jamshidi Ghaleh
• Ngôn ngữ: eng
• Thông tin xuất bản: United States : ACS applied materials & interfaces , 2025
• Bộ sưu tập: NCBI
• ID: 735013

Tóm tắt

This work presents a novel approach for accurately predicting the gas transport properties of covalent organic framework (COF) membranes using a nonequilibrium molecular dynamics (NEMD) methodology called concentration gradient-driven molecular dynamics (CGD-MD). We first simulated the flux of hydrogen (H