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Recent experiments show that the diffusivities of C8 and C10 n‐alkanes in ZIF‐8 are higher than those of C7 and C9, respectively. We investigated this unusual 'odd‐even' effect by simulating the adsorption of C7‐C14 n‐alkanes in ZIF‐8 using hybrid Monte Carlo molecular simulations. The resultant adsorption isotherms, guest‐host energies, isosteric heats, and chain length distributions are analyzed for trends among the n‐alkanes. ZIF‐8 cages filled with n‐alkanes are characterized using a combination of image processing and data science to quantify the differences in packing that occur with chain length. Results indicate that packing changes drastically from C7 to C8 and from C9 to C10, which is consistent with the diffusion trends previously reported in experiments. [ABSTRACT FROM AUTHOR]

We designed, synthesized, and characterized a new Zr-based metal-organic framework material, NU-1100, with a pore volume of 1.53 ccg−1 and Brunauer-Emmett-Teller (BET) surface area of 4020 m2g−1; to our knowledge, currently the highest published for Zr-based MOFs. CH4/CO2/H2 adsorption isotherms were obtained over a broad range of pressures and temperatures and are in excellent agreement with the computational predictions. The total hydrogen adsorption at 65 bar and 77 K is 0.092 g g−1, which corresponds to 43 g L−1. The volumetric and gravimetric methane-storage capacities at 65 bar and 298 K are approximately 180 vSTP/v and 0.27 g g−1, respectively. [ABSTRACT FROM AUTHOR]