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Search Publications by: Daniel W. Siderius (Fed)

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Displaying 1 - 25 of 85

Monte Carlo molecular simulations with FEASST version 0.25.1

September 5, 2024
Author(s)
Harold Hatch, Daniel Siderius, Vincent K. Shen
FEASST is an open-source Monte Carlo software for particle-based simulations. This software, which was released in 2017, has been used to study phase equilibrium, self-assembly, aggregation or gelation in biological materials, colloids, polymers, ionic

MOFX-DB: An online database of computational adsorption data for nanoporous materials

January 4, 2023
Author(s)
N. S. Bobbitt, Kaihang Shi, Benjamin J. Bucior, Haoyuan Chen, Nathaniel Tracy-Amoroso, Zhao Li, Yangzesheng Sun, Julia Merlin, Joern Ilja Siepmann, Daniel Siderius, Randall Q. Snurr
Machine learning and data mining coupled with molecular modeling have become powerful tools for materials discovery. Metal-organic frameworks (MOFs) are a rich area for this due to their modular construction and numerous applications. Here, we make data

Reproducible Sorbent Materials Foundry for Carbon Capture at Scale

September 22, 2022
Author(s)
Austin McDannald, Howie Joress, Brian DeCost, Avery Baumann, A. Gilad Kusne, Kamal Choudhary, Taner N. Yildirim, Daniel Siderius, Winnie Wong-Ng, Andrew J. Allen, Christopher Stafford, Diana Ortiz-Montalvo
We envision an autonomous sorbent materials foundry (SMF) for rapidly evaluating materials for direct air capture of carbon dioxide ( CO2), specifically targeting novel metal organic framework materials. Our proposed SMF is hierarchical, simultaneously

Graph Neural Network Predictions of Metal Organic Framework CO2 Adsorption Properties

July 1, 2022
Author(s)
Kamal Choudhary, Taner N. Yildirim, Daniel Siderius, A. Gilad Kusne, Austin McDannald, Diana Ortiz-Montalvo
The increasing CO$_2$ level is a critical concern and suitable materials are needed to directly capture such gases from the environment. While experimental and conventional computational methods are useful in finding such materials, they are usually slow

How reproducible are surface areas calculated from the BET equation?

May 23, 2022
Author(s)
Johannes W. Osterreith, James Rampersad, David Madden, Nakul Rampal, Luka Skoric, Bethany Connolly, Rob Ameloot, Joao Marreiros, Conchi Ania, Diana Azevedo, Enrique VilarrasaGarcia, Bianca Santos, Daniel Siderius
Porosity and surface area analysis plays a prominent role in modern materials science, where their determination spans the fields of natural sciences, engineering, geology and medical research. At the heart of this sits the Brunauer-Emmett-Teller (BET)

Recommendation system to predict missing adsorption properties of nanoporous materials

September 7, 2021
Author(s)
Arni Sturluson, Ali Raza, Grant McConachie, Daniel Siderius, Xaioli Fern, Cory Simon
Nanoporous materials (NPMs) selectively adsorb and concentrate gases into their pores and thus could be used to store, capture, and sense many different gases. Modularly synthesized classes of NPMs, such as covalent organic frameworks (COFs), offer a large

Crystal Structure, Sorption Property and Electronic Structure of the Flexible MOF, (Ni-4,4'azopyridine)[Ni(CN)4]

August 16, 2021
Author(s)
Winnie Wong-Ng, Gregory T. McCandless, Jeffrey T. Culp, Matthew Lawson, Yu-Sheng Chen, Daniel Siderius, Lan Li
The flexible metal organic framework (MOF) compound, Ni(L)[Ni(CN)4], (L = 4,4'azopyridine (C10N4H8), nicknamed AzoPyr) is a 3D porous material that adopts the Hofmann-type structure. This paper reports our synthesis of Ni-AzoPyr and its structural, bonding