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Search Publications by: Daniel W. Siderius (Fed)

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Displaying 1 - 25 of 46

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

Synthesis, Structural and Sorption Characterization of a Hofmann Compound, Ni(3-Methy-4,4'-bipyridine)[Ni(CN)4]

March 6, 2021
Author(s)
Winnie Wong-Ng, Jeffrey T. Culp, Daniel Siderius, Yu-Sheng Chen, S. Y. G. Wang, Andrew J. Allen, Eric J. Cockayne
Crystal structure of the guest-free Ni(CN)4-based metal organic framework Ni(3-Methy-4,4'-bipyridine)[Ni(CN)4] (nicknamed Ni-BpyMe(A)), was determined to be orthorhombic, Pmma, a= 12.6025(4) Å, b=7.3324(3) Å, c=11.3095(4) Å, V=1045.07 (2) Å3 and Z=2

TOPOLOGY OF VOIDS AND CHANNELS IN SELECTED PORPHYRINIC COMPOUNDS

December 1, 2019
Author(s)
Lawrence P. Cook, Greg Brewer, Daniel Siderius, Winnie Wong-Ng
Porphyrinic compounds are of increasing interest to the materials science community, yet little attention has been paid to crystallographically controlled voids and channels in these materials. We have conducted an initial survey of the voids and channels

The role of molecular modeling & simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

August 8, 2019
Author(s)
Arni Sturluson, Melanie Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colon, Yongchul G. Chung, Daniel Siderius, Cory M. Simon
Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have lucidly

Understanding Material Characteristics through Signature Traits from He Pycnometry

January 30, 2019
Author(s)
Huong Giang T. Nguyen, Jarod C. Horn, Matthew Bleakney, Daniel W. Siderius, Laura Espinal
Although helium pycnometry is generally the method of choice for skeletal density measurements of porous materials, few studies have provided a wide range of case studies that demonstrate how to best interpret raw data and perform measurements using it

Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations

October 27, 2018
Author(s)
Alan Grossfield, Paul Patrone, Daniel R. Roe, Andrew J. Schultz, Daniel Siderius, Daniel M. Zuckerman
The quantitative assessment of uncertainty and sampling quality is essential in molecular simulation. Many systems of interest are highly complex, often at the edge of current computational capabilities. Modelers must therefore analyze and communicate

Electronic Structure, Pore Size Distribution, and Sorption Characterization of an unusual MOF, {[Ni(dpbz)][Ni(CN)4]}n, dpbz=1,4-bis(4-pyridyl)benzene

September 26, 2018
Author(s)
Winnie K. Wong-Ng, Izaak Williamson, Daniel W. Siderius, Jeffrey T. Culp, Yu-Sheng Chen, Lan Li, Matthew Lawson
The monoclinic (Ni(L)[Ni(CN)4] (L= 1,4-Bis(4-pyridyl) benzene) compound (nick-name Ni-dpbz) is a flexible metal organic framework (MOF) which assumes a pillared structure with layers defined by 2D Ni[Ni(CN)4]n nets and dpbz ligands as pillars. The

The Ninth Industrial Fluid Properties Simulation Challenge

May 1, 2018
Author(s)
Jonathan D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Daniel Siderius, Kenneth D. Smith
The Ninth Industrial Fluid Properties Simulation Challenge aimed to test the ability of molecular modeling approaches to predict water/oil interfacial tension (IFT) at conditions of high temperature and pressure. In particular, the challenge featured water

Synthesis and Synchrotron X-ray characterization of two 2D Hoffman related compounds [Ni(p-Xylylenediamine)nNi(CN)4] and [Ni(p-tetrafluoroxylylenediamine)nNi(CN)4]

April 24, 2018
Author(s)
Winnie K. Wong-Ng, Jeffrey T. Culp, Daniel W. Siderius, Yu-Sheng Chen
Synchrotron X-ray single crystal structure studies of two closed 2D Hofmann-type related compounds, [Ni(p-Xylyenediamine)n-tetracyanonickelate] (abbreviated as Ni-pXdam) and [Ni(tetrafluoro-p-Xylyenediamine)n-tetracyanonickelate] (abbreviated as Ni-pXdamF4

Molecular Simulation of Capillary Phase Transitions in Flexible Porous Materials

March 27, 2018
Author(s)
Vincent K. Shen, Daniel W. Siderius, Nathan Mahynski
We used at-histogram sampling Monte Carlo to study capillary phase transitions in deformable adsorbent materials. Specifically, we considered a pure adsorbate fluid below its bulk critical temperature within a slit pore of variable pore width. The