Publications by Cory Matthew Simon

Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

The methane deliverable capacity of adsorbent materials is a critical performance metric that will determine the viability of using adsorbed natural gas (ANG) technology in vehicular applications. ARPA-E recently set a target deliverable capacity of 315 cc ...

Elsevier2017

Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties

Berend Smit, Cory Matthew Simon, Efrem Daniel Braun

Some nanoporous, crystalline materials possess dynamic constituents, for example, rotatable moieties. These moieties can undergo a conformation change in response to the adsorption of guest molecules, which qualitatively impacts adsorption behavior. We pos ...

National Academy of Sciences2017

Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

Berend Smit, Cory Matthew Simon, Kathryn Suzanne Deeg

The Materials Genome is in action: the molecular codes for millions of materials have been sequenced, predictive models have been developed, and now the challenge of hydrogen storage is targeted. Renewably generated hydrogen is an attractive transportation ...

2017

Adsorbate-induced lattice deformation in IRMOF-74 series

Berend Smit, Cory Matthew Simon, Matthew David Witman, Efrem Daniel Braun, Davide Tiana, Sudabeh Jawahery

IRMOF-74 analogues are among the most widely studied metal-organic frameworks ( MOFs) for adsorption applications because of their one-dimensional channels and high metal density. Most studies involving the IRMOF-74 series assume that the crystal lattice i ...

Springer Nature2017

pyIAST: Ideal adsorbed solution theory (IAST) Python package

Berend Smit, Cory Matthew Simon

Ideal adsorbed solution theory (LAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. We present an open-source, user-friendly Python package, pyIAST, to perform ...

Elsevier2016

Metal-organic framework with optimally selective xenon adsorption and separation

Berend Smit, Cory Matthew Simon, Jian Liu

Nuclear energy is among the most viable alternatives to our current fossil fuel-based energy economy. The mass deployment of nuclear energy as a low-emissions source requires the reprocessing of used nuclear fuel to recover fissile materials and mitigate r ...

Nature Publishing Group2016

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

Berend Smit, Cory Matthew Simon, Rocio Mercado, Sondre Kvalvag Schnell

Accelerating progress in the discovery and deployment of advanced nanoporous materials relies on chemical insight and structure-property relationships for rational design. Because of the complexity of this problem, trial-and-error is heavily involved in th ...

American Chemical Society2015

The materials genome in action: identifying the performance limits for methane storage

Berend Smit, Cory Matthew Simon, Rocio Mercado

Analogous to the way the Human Genome Project advanced an array of biological sciences by mapping the human genome, the Materials Genome Initiative aims to enhance our understanding of the fundamentals of materials science by providing the information we n ...

Royal Society of Chemistry2015

In Silico Discovery of High Deliverable Capacity Metal Organic Frameworks

Berend Smit, Cory Matthew Simon

Metal-organic frameworks (MOFs) are actively being explored as potential adsorbed natural gas storage materials for small vehicles. Experimental exploration of potential materials is limited by the throughput of synthetic chemistry. We here describe a comp ...

American Chemical Society2015

In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

Berend Smit, Cory Matthew Simon

Covalent organic frameworks (COFs) are a class of advanced nanoporous polymeric materials which combine the crystallinity of metalorganic frameworks (MOFs) with the stability and potentially low-cost organic chemistry of porous polymer networks (PPNs). Lik ...

Amer Chemical Soc2014