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Search Publications by: Daniel W. Siderius (Fed)

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Displaying 26 - 50 of 85

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

Quasi-Two-dimensional Phase Transition of Methane Adsorbed in Cylindrical Silica Mesopores

November 29, 2017
Author(s)
Daniel W. Siderius, William P. Krekelberg, Wei-Shan NMN Chiang, Vincent K. Shen, Yun Liu
Using Monte Carlo and molecular dynamics simulations, we examine the adsorption of methane in cylindrical silica mesopores in an effort to understand a possible phase transition of adsorbed methane in MCM-41 and SBA-15 silica that was previously identified