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Author: Daniel Siderius
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1. Use of the Grand Canonical Transition-Matrix Monte Carlo Method to Model Gas Adsorption in Porous Materials
Daniel W Siderius, Vincent K Shen
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 ...
2. Osmotic virial coefficients for model protein and colloidal solutions: Importance of ensemble constraints
Daniel W Siderius, William P Krekelberg, Christopher J Roberts, Vincent K Shen
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 ...
3. Time dependent CO2 sorption hysteresis in a one-dimensional microporous octahedral molecular sieve
Laura Espinal, Winnie K Wong-Ng, Andrew John Allen, Daniel W Siderius, Chad R Snyder, Eric J Cockayne, Lan (Lan) Li, James A. Kaduk, Anais E. Espinal, Steven L. Suib, Chun Chiu
A critical challenge in the development of novel carbon capture materials with engineered porous architectures is to understand and control the phenomenon of sorption hysteresis, whereby the path to adsorption of gas molecules by the porous host diff ...
4. Extension of the Steele 10-4-3 Potential for Adsorption Calculations in Cylindrical, Spherical, and Other Pore Geometries
Daniel W Siderius, Lev D Gelb
In this Letter we reinterpret the widely-used Steele 10-4-3 potential for a gas molecule interacting with a planar surface, and derive analogous potentials for adsorption in cylindrical and spherical pores. These new potentials correctly recover the ...