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Publications

Search Publications by Daniel Siderius

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Displaying 1 - 25 of 29

TOPOLOGY OF VOIDS AND CHANNELS IN SELECTED PORPHYRINIC COMPOUNDS

December 1, 2019
Author(s)
Lawrence P. Cook, Greg Brewer, Daniel W. Siderius, Winnie K. 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 W. 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 N. Patrone, Daniel R. Roe, Andrew J. Schultz, Daniel W. 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 W. 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

Connection between thermodynamics and dynamics of simple fluids in pores: impact of fluid-fluid interaction range and fluid-solid interaction strength

July 5, 2017
Author(s)
William P. Krekelberg, Daniel W. Siderius, Vincent K. Shen, Thomas M. Truskett, Jeffrey R. Errington
Using molecular simulations, we investigate how the range of fluid-fluid (adsorbate-adsorbate) interactions and the strength of fluid-solid (adsorbate-adsorbent) interactions impact the strong connection between distinct adsorptive regimes and distinct

Modulus--Pressure Equation for Confined Fluids

October 28, 2016
Author(s)
Daniel W. Siderius, Gennady Y. Gor, Vincent K. Shen, Noam Bernstein
Ultrasonic experiments allow one to measure the elastic modulus of bulk solid or fluid samples. Recently such experiments have been carried out on fluid-saturated nanoporous glass to probe the modulus of a confined fluid. In our previous work (J. Chem

Adsorption, X-ray Diffraction, Photoelectron, and Atomic Emission Spectroscopy Benchmark Studies for the Eighth Industrial Fluid Properties Simulation Challenge

February 1, 2016
Author(s)
Daniel W. Siderius, Vincent K. Shen, Raymond D. Mountain, Richard Ross, David B. Aeschliman, Riaz Ahmad, John K. Brennan, Myles L. Brostrom, Kevin A. Frankel, Jonathan D. Moore, Joshua D. Moore, Derrick M. Poirier, Matthias Thommes, Nathan E. Schultz, Kenneth D. Smith
The primary goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. The challenge focused, in particular, on

The Eighth Industrial Fluid Properties Simulation Challenge

February 1, 2016
Author(s)
Daniel W. Siderius, Vincent K. Shen, Raymond D. Mountain, Nathan E. Schultz, Riaz Ahmad, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Richard Ross, Matthias Thommes, Kenneth D. Smith
The goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. In particular, the eighth challenge focused on

Relation Between Pore Size and the Compressibility of a Confi ned Fluid

November 18, 2015
Author(s)
Daniel W. Siderius, Vincent K. Shen, William P. Krekelberg, Gennady Y. Gor, Christopher J. Rasmussen, Noam Bernstein
When a fluid is conned to a nanopore, its thermodynamic properties differ from the properties of a bulk fluid. Measuring certain properties of con fined fluid can provide information about the pore sizes. Here we report a simple relation between the pore

Reference Diffraction Patterns, Microstructure, and Pore Size Distribution for the Copper (II) benzene-1,3,5-tricarboxylate Metal Organic Framework (Cu-BTC) Compounds

March 1, 2015
Author(s)
Winnie K. Wong-Ng, James A. Kaduk, Daniel W. Siderius, Andrew J. Allen, Laura Espinal, Brad Boyerinas, Igor Levin, Matthew Suchomel, Jan Ilavsky, Eric J. Cockayne, Hui Wu
Cu-paddle-wheel-based Cu3(BTC)2 (nicknamed Cu-BTC, where BTC ≡ benzene 1,3,5-tricarboxylate) is a metal organic framework (MOF) compound that adopts a zeolite topology. We have determined the pore size distribution using the Gelb and Gubbins technique, the

Perfluorohexane Adsorption in BCR-704 Faujasite Zeolite Benchmark Studies for the Seventh Industrial Fluid Properties Simulation Challenge

January 6, 2014
Author(s)
Richard B. Ross, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Raymond D. Mountain, Joshua D. Moore, Riaz Ahmad, Matthias Thommes, Vincent K. Shen, Nathan E. Schultz, Daniel W. Siderius, Kenneth D. Smith
The primary goal of the seventh industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in zeolitic materials. The challenge focused, in particular, on the

Connection between thermodynamics and dynamics of simple fluids in highly attractive pores

October 25, 2013
Author(s)
William P. Krekelberg, Vincent K. Shen, Daniel W. Siderius, Thomas M. Truskett, Jeffrey R. Errington
We investigate the structural and diffusive dynamics properties of a model fluid in highly-absorptive cylindrical pores. At subcritical temperatures, self diffusion displays three distinct regimes as a function of average pore density ρ: 1) a decrease in

The Seventh Industrial Fluid Properties Simulation Challenge

October 8, 2013
Author(s)
Riaz Ahmad, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Joshua D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Nathan E. Schultz, Daniel W. Siderius, Kenneth D. Smith, Matthias Thommes
The primary goal of the seventy industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in zeolite materials. Zeoliet adsorbents are used in a variety of

Flexible Metal Organic Framework Compound, Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)4]n, for CO2 Sorption Applications

April 7, 2013
Author(s)
Winnie K. Wong-Ng, Jeffrey T. Culp, Yu-Sheng Chen, Laura Espinal, Andrew J. Allen, Daniel W. Siderius, Craig M. Brown, Wendy Queen, Peter Zavalij, Christopher Matranga
New sorbent materials are required for carbon capture because coal-fired electrical power plants, the largest emitters of this greenhouse gas, will continue to produce much of our nation’s electricity for at least several decades. Within the family of

Improved Synthesis and Crystal Structure of the Flexible Pillared Layer Porous Coordination Polymer: Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)4]

April 4, 2013
Author(s)
Winnie K. Wong-Ng, Jeffrey T. Culp, Yu-Sheng Chen, Peter Zavalij, Laura Espinal, Daniel W. Siderius, Andrew J. Allen, Steve Scheins, Christopher Matranga
A new method of synthesis was developed for the flexible coordination polymer Ni(L)[Ni(CN)4], L=1,2-bis(4-pyridyl)ethylene (bpene) to increase its CO2 sorption uptake. The structure of the newly synthesized bpene has been determined by synchrotron X-ray