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1. Relation Between Pore Size and the Compressibility of a Confi ned Fluid
Published: 11/18/2015
Authors: Daniel W Siderius, Vincent K Shen, William P Krekelberg, Gennady Y Gor, Christopher J Rasmussen, Noam Bernstein
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=918911

2. Reference Diffraction Patterns, Microstructure, and Pore Size Distribution for the Copper (II) benzene-1,3,5-tricarboxylate Metal Organic Framework (Cu-BTC) Compounds
Published: 3/1/2015
Authors: Winnie K Wong-Ng, James A. Kaduk, Daniel W Siderius, Andrew John Allen, Laura Espinal, Brad Boyerinas, Igor Levin, Matthew Suchomel, Jan Ilavsky, Eric J Cockayne, Hui Wu
Abstract: 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 te ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=915873

3. Elucidating the Effects of Adsorbent Flexibility on Fluid Adsorption Using Simple Models and Flat-Histogram Sampling Methods
Published: 6/24/2014
Authors: Vincent K Shen, Daniel W Siderius
Abstract: Using flat-histogram Monte Carlo methods, we investigate the adsorptive behavior of the square-well fluid in two simple slit-pore- like models intended to capture fundamental characteristics of flexible adsorbent materials. The models require thermo ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=915704

4. Perfluorohexane Adsorption in BCR-704 Faujasite Zeolite Benchmark Studies for the Seventh Industrial Fluid Properties Simulation Challenge
Published: 1/6/2014
Authors: Richard Ross, John K. Brennan, Kevin A Frankel, Jonathan D Moore, Raymond Dale Mountain, Joshua D Moore, Riaz Ahmad, Matthias Thommes, Vincent K Shen, Nathan E Schultz, Daniel W Siderius, Kenneth D Smith
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=914428

5. Connection between thermodynamics and dynamics of simple fluids in highly attractive pores
Published: 10/25/2013
Authors: William P Krekelberg, Vincent K Shen, Daniel W Siderius, Thomas M. Truskett, Jeffrey R. Errington
Abstract: 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 de ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=914566

6. The Seventh Industrial Fluid Properties Simulation Challenge
Published: 10/8/2013
Authors: Riaz Ahmad, John K. Brennan, Kevin A Frankel, Jonathan D Moore, Joshua D Moore, Raymond Dale Mountain, Richard Ross, Vincent K Shen, Nathan E Schultz, Daniel W Siderius, Kenneth D Smith, Matthias Thommes
Abstract: 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 o ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=913980

7. Flexible Metal Organic Framework Compound, Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)4]n, for CO2 Sorption Applications
Published: 4/7/2013
Authors: Winnie K Wong-Ng, Jeffrey T Culp, Yu-Sheng Chen, Laura Espinal, Andrew John Allen, Daniel W Siderius, Craig Brown, Wendy Queen, Peter Zavalij, Christopher Matranga
Abstract: 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 o ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=912660

8. Improved Synthesis and Crystal Structure of the Flexible Pillared Layer Porous Coordination Polymer: Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)4]
Published: 4/4/2013
Authors: Winnie K Wong-Ng, Jeffrey T Culp, Yu-Sheng Chen, Peter Zavalij, Laura Espinal, Daniel W Siderius, Andrew John Allen, Steve Scheins, Christopher Matranga
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=912264

9. Use of the Grand Canonical Transition-Matrix Monte Carlo Method to Model Gas Adsorption in Porous Materials
Published: 2/21/2013
Authors: Daniel W Siderius, Vincent K Shen
Abstract: We present grand canonical transition-matrix Monte Carlo (GC-TMMC) as an efficient method for simulating gas adsorption processes, with particular emphasis on subcritical gas adsorption in which capillary phase transitions are present. As in other a ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=912491

10. Osmotic virial coefficients for model protein and colloidal solutions: Importance of ensemble constraints
Published: 5/3/2012
Authors: Daniel W Siderius, William P Krekelberg, Christopher J Roberts, Vincent K Shen
Abstract: Rayleigh light scattering is often used to quantify protein-protein interactions in solution via experimental measurement of the osmotic second virial coefficient (OSVC), but analysis of measurements from such experiments requires identification of a ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=909818



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