Implementation of a Core–Shell Design Approach for Constructing MOFs for CO 2 Capture
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36 MATERIALS SCIENCE↗
Engineering topics
Wilmer, Christopher E.
Publications and source records attributed to Wilmer, Christopher E..
High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity
Thermal energy management in metal-organic frameworks (MOFs) is an important, yet often neglected, challenge for many adsorption-based applications such as gas storage and separations. Despite its importance, there is insufficient understanding of the structure-property relationships governing thermal transport in MOFs. To provide a data-driven perspective into these relationships, here we perform large-scale computational screening of thermal conductivity k in MOFs, leveraging classical molecular dynamics simulations and 10,194 hypothetical MOFs created using the ToBaCCo 3.0 code. We found that high thermal conductivity in MOFs is favored by high densities (> 1.0 g cm -3 ), small pores (< 10 Å), and four-connected metal nodes. We also found that 36 MOFs exhibit ultra-low thermal conductivity (< 0.02 W m -1 K -1 ), which is primarily due to having extremely large pores (~65 Å). Furthermore, we discovered six hypothetical MOFs with very high thermal conductivity (>10 Wm -1 K -1 ), the structures of which we describe in additional detail.
36 MATERIALS SCIENCE↗
Gas sensor and method of optimizing an array of gas sensors
A gas sensor (100,200) includes at least one sensor device including a surface acoustic wave (SAW) device (110) or a quartz crystal microbalance (QCM) device (210), and a layer of metal organic framework (MOF) material (120,220) disposed on each of the at least one sensor device. The at least one sensor device is structured to sense a change in mass of the MOF material.
Wilmer, Christopher E.↗
MOFUN: a Python package for molecular find and replace
MOFUN is an open-source Python package that can find and replace molecular substructures in a larger, potentially periodic, system.
Boone, Paul↗
Designing optimal core–shell MOFs for direct air capture
Metal–organic frameworks (MOFs), along with other novel adsorbents, are frequently proposed as candidate materials to selectively adsorb CO 2 for carbon capture processes. However, adsorbents designed to strongly bind CO 2 nearly always bind H 2 O strongly (sometimes even more so). Given that water is present in significant quantities in the inlet streams of most carbon capture processes, a method that avoids H 2 O competition for the CO 2 binding sites would be technologically valuable. Here, in this paper, we consider a novel core–shell MOF design strategy, where a high-CO 2 -capacity MOF “core” is protected from competitive H 2 O-binding via a MOF “shell” that has very slow water diffusion. We consider a high-frequency adsorption/desorption cycle that regenerates the adsorbents before water can pass through the shell and enter the core. To identify optimal core–shell MOF pairs, we use a combination of experimental measurements, computational modeling, and multiphysics modeling. Our library of MOFs is created from two starting MOFs-UiO-66 and UiO-67-augmented with 30 possible functional group variations, yielding 1740 possible core–shell MOF pairs. After defining a performance score to rank these pairs, we identified 10 core–shell MOF candidates that significantly outperform any of the MOFs functioning alone.
42 ENGINEERING↗