Performance-based screening of porous materials for carbon capture
Computational screening methods have changed the way new materials and processes are
discovered and designed. For adsorption-based gas separations and carbon capture, recent …
discovered and designed. For adsorption-based gas separations and carbon capture, recent …
Computational screening of MOFs and zeolites for direct air capture of carbon dioxide under humid conditions
JM Findley, DS Sholl - The Journal of Physical Chemistry C, 2021 - ACS Publications
With rising CO2 levels, it is important to develop new methods to capture CO2 directly from
air. Currently, most direct air capture (DAC) adsorbents, such as amines, rely on …
air. Currently, most direct air capture (DAC) adsorbents, such as amines, rely on …
Curated collection of more than 20,000 experimentally reported one-dimensional metal–organic frameworks
A collection of more than 20,000 experimentally derived crystal structures for metal–organic
frameworks (MOFs) that do not have two-or three-dimensional covalently bonded networks …
frameworks (MOFs) that do not have two-or three-dimensional covalently bonded networks …
[HTML][HTML] In silico engineering of ion-exchanged zeolites for high-performance carbon capture in PSA processes
In this article we employ a multiscale computational framework to design zeolites with
competitive performance in post-combustion carbon capture. The efficiency of CO 2 capture …
competitive performance in post-combustion carbon capture. The efficiency of CO 2 capture …
Computational Screening of Cationic Zeolites for n-Butane/Methane Separations Using Quantitatively Accurate First-Principles-Derived Force Fields
We developed force fields for linear alkanes in Na and Ca-exchanged zeolites based on
periodic first-principles calculations with coupled cluster corrections. These force fields were …
periodic first-principles calculations with coupled cluster corrections. These force fields were …
Titrating controlled defects into Si-LTA zeolite crystals using multiple organic structure-directing agents
Controlling defects in zeolites is crucial for tuning their adsorption and catalytic properties.
We have performed an integrated zeolite synthesis, spectroscopy, and density functional …
We have performed an integrated zeolite synthesis, spectroscopy, and density functional …
A transferable force field for predicting adsorption and diffusion of hydrocarbons and small molecules in silica zeolites with coupled-cluster accuracy
We present a transferable force field for hydrocarbons (linear and branched olefins and
paraffins) and small adsorbates (CO2, O2, N2, and H2O) in pure silica zeolites. The fitting …
paraffins) and small adsorbates (CO2, O2, N2, and H2O) in pure silica zeolites. The fitting …
A Transferable Force Field for Predicting Adsorption and Diffusion of Small Molecules in Alkali Metal Exchanged Zeolites with Coupled Cluster Accuracy
We present a transferable force field for small adsorbates (CH4, CO2, O2, and N2) in alkali
metal (Li, Na, K, Rb, and Cs) exchanged zeolites. The fitting procedure is based on …
metal (Li, Na, K, Rb, and Cs) exchanged zeolites. The fitting procedure is based on …
Machine Learning and IAST-Aided High-Throughput Screening of Cationic and Silica Zeolites for Alkane Capture, Storage, and Separations
We present an approach for quantitatively predicting the temperature-dependent single-
component adsorption behavior of linear alkanes in silica and Na-exchanged cationic …
component adsorption behavior of linear alkanes in silica and Na-exchanged cationic …
Unveiling non-monotonic deformation of flexible MOFs during gas adsorption: From contraction and softening to expansion and hardening
Flexibility of metal–organic frameworks (MOFs) plays an important role in their applications,
particularly in adsorption separations, energy and gas storage, and drug delivery. As an …
particularly in adsorption separations, energy and gas storage, and drug delivery. As an …