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Title: Selectivities for Binary Mixtures of Hydrogen/Methane and Hydrogen/Carbon Dioxide in Silicalite and ETS-10 by Grand Canonical Monte Carlo Techniques.

Abstract

Abstract not provided.

Authors:
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1141583
Report Number(s):
SAND2005-7945J
506510
DOE Contract Number:
DE-AC04-94AL85000
Resource Type:
Journal Article
Resource Relation:
Journal Name: Fluid Phase Equilibria Journal; Related Information: Proposed for publication in Fluid Phase Equilibria Journal.
Country of Publication:
United States
Language:
English

Citation Formats

Nenoff, Tina M. Selectivities for Binary Mixtures of Hydrogen/Methane and Hydrogen/Carbon Dioxide in Silicalite and ETS-10 by Grand Canonical Monte Carlo Techniques.. United States: N. p., 2005. Web.
Nenoff, Tina M. Selectivities for Binary Mixtures of Hydrogen/Methane and Hydrogen/Carbon Dioxide in Silicalite and ETS-10 by Grand Canonical Monte Carlo Techniques.. United States.
Nenoff, Tina M. Thu . "Selectivities for Binary Mixtures of Hydrogen/Methane and Hydrogen/Carbon Dioxide in Silicalite and ETS-10 by Grand Canonical Monte Carlo Techniques.". United States. doi:.
@article{osti_1141583,
title = {Selectivities for Binary Mixtures of Hydrogen/Methane and Hydrogen/Carbon Dioxide in Silicalite and ETS-10 by Grand Canonical Monte Carlo Techniques.},
author = {Nenoff, Tina M.},
abstractNote = {Abstract not provided.},
doi = {},
journal = {Fluid Phase Equilibria Journal},
number = ,
volume = ,
place = {United States},
year = {Thu Dec 01 00:00:00 EST 2005},
month = {Thu Dec 01 00:00:00 EST 2005}
}
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  • A new “solvent repacking Monte Carlo” strategy for performing grand canonical ensemble simulations in condensed phases is introduced and applied to the study of hard-disk systems. The strategy is based on the configuration-bias approach, but uses an auxiliary biasing potential to improve the efficiency of packing multiple solvent particles in the cavity formed by removing one large solute. The method has been applied to study the coexistence of ordered and isotropic phases in three binary mixtures of hard disks with a small mole fraction (x{sub L} < 0.02) of the larger “solute” component. A chemical potential of 12.81 ± 0.01more » k{sub B}T was found to correspond to the freezing transition of the pure hard disk “solvent.” Simulations permitted the study of partitioning of large disks between ordered and isotropic phases, which showed a distinct non-monotonic dependence on size; the isotropic phase was enriched approximately 10-fold, 20-fold, and 5-fold over the coexisting ordered phases at diameter ratios d = 1.4, 2.5, and 3, respectively. Mixing of large and small disks within both phases near coexistence was strongly non-ideal in spite of the dilution. Structures of systems near coexistence were analyzed to determine correlations between large disks’ positions within each phase, the orientational correlation length of small disks within the fluid phases, and the nature of translational order in the ordered phase. The analyses indicate that the ordered phase coexists with an isotropic phase resembling a nanoemulsion of ordered domains of small disks, with large disks enriched at the disordered domain interfaces.« less