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Daniel W. Siderius (Fed)

Chemical Engineer

ORCID: 0000-0002-6260-7727 (link)
ResearcherID: E-8116-2011 (link)

My research focuses on the adsorption capabilities of porous materials, more specifically in the relationships between the properties/features of porous materials and the resultant adsorption behavior. Adsorbent materials have a wide range of actual and potential application, including gas storage, carbon capture, mitigation of environmental pollutants, and pharmaceutical drug delivery. Furthermore, porous adsorbent materials are interesting from a fundamental point of view in that the thermodynamics of guest adsorbate species differ dramatically from their bulk, unconfined, behavior and may show widely-varying thermodynamics in confinement depending on the nature of the adsorbate molecule. The main tool I use for this research is flat-histogram Monte Carlo simulation, which allows for efficient simulation of equilibrium states for both bulk and confined fluids and yields extra information, including macrostate distributions, free energies, and thermodynamic stability limits, that are typically difficult to obtain using standard Monte Carlo simulation.

NIST Data Products

NIST Standard Reference Simulation Website - SRD-173

NIST/ARPA-E Database of Novel and Emerging Adsorbent Materials

NIST Registry of Adsorbent Materials

Other Publications

"Predicting gas adsorption in complex microporous and mesoporous materials using a new density functional theory of finely discretized lattice fluids"

"On the generalized equipartition theorem in molecular dynamics ensembles and the microcanonical thermodynamics of small systems"

"Structure, thermodynamics, and solubility in tetromino fluids"

"On the line tension of curved boundary layers. I. Boundary thermodynamics"

"Extension of scaled particle theory to inhomogeneous hard particle fluids. IV. Cavity growth at any distance relative to a planar hard wall"

Selected Publications

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

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


MOFX-DB: An online database of computational adsorption data for nanoporous materials

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

Reproducible Sorbent Materials Foundry for Carbon Capture at Scale

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
Created October 9, 2019, Updated August 30, 2023