Peter George Boyd

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Biporous Metal-Organic Framework with Tunable CO2/CH4 Separation Performance Facilitated by Intrinsic Flexibility

Berend Smit, Kyriakos Stylianou, Seyedmohamad Moosavi, Daniele Ongari, Peter George Boyd, Andrzej Gladysiak, Arunraj Chidambaram, Kathryn Suzanne Deeg, Kaili Yee Ordiz

In this work, we report the synthesis of SION-8, a novel metal-organic framework (MOF) based on Ca(II) and a tetracarboxylate ligand TBAPy(4-) endowed with two chemically distinct types of pores characterized by their hydrophobic and hydrophilic properties ...

2018

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Berend Smit, Peter George Boyd, Matthew David Witman, Sudabeh Jawahery

For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. In this work we aim to determine the optimal flexibility for the shape selective separation ...

2017

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

Berend Smit, Seyedmohamad Moosavi, Peter George Boyd, Matthew David Witman

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bul ...

2017

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Berend Smit, Daniele Ongari, Peter George Boyd, Senja Dominique Barthel, Matthew David Witman

Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accurac ...

American Chemical Society2017

Computational development of the nanoporous materials genome

Berend Smit, Peter George Boyd, Yongjin Lee

There is currently a push towards big data and data mining in materials research to accelerate discovery. Zeolites, metal-organic frameworks and other related crystalline porous materials are not immune to this phenomenon, as evidenced by the proliferation ...

Nature Publishing Group2017

Formation pathways of metal–organic frameworks proceeding through partial dissolution of the metastable phase

Pascal Miéville, Berend Smit, Pascal Alexander Schouwink, Kyriakos Stylianou, Peter George Boyd, Andrzej Gladysiak, Christopher Patrick Ireland, Davide Tiana, Samantha Lynn Anderson

2017

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