Search Results - "Siderius, Daniel W"

Use of the Grand Canonical Transition-Matrix Monte Carlo Method to Model Gas Adsorption in Porous Materials by Siderius, Daniel W, Shen, Vincent K

“…We present grand canonical transition-matrix Monte Carlo (GC-TMMC) as an efficient method for simulating gas adsorption processes, with particular emphasis on…”
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Predicting Gas Adsorption in Complex Microporous and Mesoporous Materials Using a New Density Functional Theory of Finely Discretized Lattice Fluids by Siderius, Daniel W, Gelb, Lev D

“…We introduce a nonlocal on-lattice version of density functional theory (DFT) that allows for efficient modeling of fluids in complex inhomogeneous materials…”
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Relationship between pore-size distribution and flexibility of adsorbent materials: statistical mechanics and future material characterization techniques by Siderius, Daniel. W., Mahynski, Nathan. A., Shen, Vincent K.

“…Measurement of the pore-size distribution (PSD) via gas adsorption and the so-called “kernel method” is a widely used characterization technique for rigid…”
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Digitization of Adsorption Isotherms from "The Thermodynamics and Hysteresis of Adsorption by Siderius, Daniel W.

“…Sorption isotherms collected from tables in the seminal dissertation, “The Thermodynamics and Hysteresis of Adsorption” by A. J. Brown, have been digitized and…”
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Flat-Histogram Monte Carlo Simulation of Water Adsorption in Metal–Organic Frameworks by Siderius, Daniel W., Hatch, Harold W., Shen, Vincent K.

“…Molecular simulations of water adsorption in porous materials often converge slowly due to sampling bottlenecks that follow from hydrogen bonding and, in many…”
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Temperature Extrapolation of Henry’s Law Constants and the Isosteric Heat of Adsorption by Siderius, Daniel W., Hatch, Harold W., Shen, Vincent K.

“…Computational screening of adsorbent materials often uses the Henry’s law constant (K H) (at a particular temperature) as a first discriminator metric due to…”
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Understanding Material Characteristics through Signature Traits from Helium Pycnometry by Nguyen, Huong Giang T, Horn, Jarod C, Bleakney, Matthew, Siderius, Daniel W, Espinal, Laura

“…Although helium pycnometry is generally the method of choice for skeletal density measurements of porous materials, few studies have provided a wide range of…”
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Efficiency Comparison of Single- and Multiple-Macrostate Grand Canonical Ensemble Transition-Matrix Monte Carlo Simulations by Hatch, Harold W., Siderius, Daniel W., Errington, Jeffrey R., Shen, Vincent K.

“…Recent interest in parallelizing flat-histogram transition-matrix Monte Carlo simulations in the grand canonical ensemble, due to its demonstrated…”
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Recommendation System to Predict Missing Adsorption Properties of Nanoporous Materials by Sturluson, Arni, Raza, Ali, McConachie, Grant D, Siderius, Daniel W, Fern, Xiaoli Z, Simon, Cory M

“…Nanoporous materials (NPMs) selectively adsorb and concentrate gases into their pores and thus could be used to store, capture, and sense many different gases…”
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Comments on “Monte Carlo simulations for water adsorption in porous materials: Best practices and new insights” by Siderius, Daniel W., Hatch, Harold W., Errington, Jeffrey R., Shen, Vincent K.

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Adsorption, X-ray diffraction, photoelectron, and atomic emission spectroscopy benchmark studies for the eighth industrial fluid properties simulation challenge by Richard B Ross, David B Aeschliman, Riaz Ahmad, John K Brennan, Myles L Brostrom, Kevin A Frankel, Jonathan D Moore, Joshua D Moore, Raymond D Mountain, Derrick M Poirier, Matthias Thommes, Vincent K Shen, Nathan E Schultz, Daniel W Siderius, 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…”
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The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation by Sturluson, Arni, Huynh, Melanie T., Kaija, Alec R., Laird, Caleb, Yoon, Sunghyun, Hou, Feier, Feng, Zhenxing, Wilmer, Christopher E., Colón, Yamil J., Chung, Yongchul G., Siderius, Daniel W., Simon, Cory M.

“…Metal-organic frameworks (MOFs) are highly tuneable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and…”
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The Eighth Industrial Fluids Properties Simulation Challenge by Nathan E Schultz, Riaz Ahmad, John K Brennan, Kevin A Frankel, Jonathan D Moore, Joshua D Moore, Raymond D Mountain, Richard B Ross, Matthias Thommes, Vincent K Shen, Daniel W Siderius, 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…”
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Computational Investigation of Correlations in Adsorbate Entropy for Pure-Silica Zeolite Adsorbents by Rzepa, Christopher, Siderius, Daniel W, Hatch, Harold W, Shen, Vincent K, Rangarajan, Srinivas, Mittal, Jeetain

“…Vast numbers of unstudied hypothetical porous frameworks continue to spark interest in optimizing adsorption and catalytic processes. Evaluating the use of…”
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Quasi-Two-Dimensional Phase Transition of Methane Adsorbed in Cylindrical Silica Mesopores by Siderius, Daniel W, Krekelberg, William P, Chiang, Wei-Shan, Shen, Vincent K, Liu, Yun

“…Using Monte Carlo and molecular dynamics simulations, we examine the adsorption of methane in cylindrical silica mesopores in an effort to understand a…”
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Reference surface excess isotherms for carbon dioxide adsorption on ammonium ZSM-5 at various temperatures by Nguyen, Huong Giang T., Toman, Blaza, Colon Martinez, Julie, Siderius, Daniel W., van Zee, Roger D.

“…This work is part of the effort at the Facility for Adsorbent Characterization and Testing (FACT lab) at the National Institute of Standards and Technology…”
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Time-Dependent CO2 Sorption Hysteresis in a One-Dimensional Microporous Octahedral Molecular Sieve by Espinal, Laura, Wong-Ng, Winnie, Kaduk, James A, Allen, Andrew J, Snyder, Chad R, Chiu, Chun, Siderius, Daniel W, Li, Lan, Cockayne, Eric, Espinal, Anais E, Suib, Steven L

“…The development of sorbents for next-generation CO2 mitigation technologies will require better understanding of CO2/sorbent interactions. Among the sorbents…”
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Connection Between Thermodynamics and Dynamics of Simple Fluids in Pores: Impact of Fluid–Fluid Interaction Range and Fluid–Solid Interaction Strength by Krekelberg, William P, Siderius, Daniel W, Shen, Vincent K, Truskett, Thomas M, Errington, Jeffrey R

“…Using molecular simulations, we investigate how the range of fluid–fluid (adsorbate–adsorbate) interactions and the strength of fluid–solid…”
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Position-Dependent Dynamics Explain Pore-Averaged Diffusion in Strongly Attractive Adsorptive Systems by Krekelberg, William P, Siderius, Daniel W, Shen, Vincent K, Truskett, Thomas M, Errington, Jeffrey R

“…Using molecular simulations, we investigate the relationship between the pore-averaged and position-dependent self-diffusivity of a fluid adsorbed in a…”
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Structure, Thermodynamics, and Solubility in Tetromino Fluids by Barnes, Brian C, Siderius, Daniel W, Gelb, Lev D

“…To better understand the self-assembly of small molecules and nanoparticles adsorbed at interfaces, we have performed extensive Monte Carlo simulations of a…”
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