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Title: A superstructure representation, generation, and modeling framework for chemical process synthesis

Authors:
 [1];  [1];  [1]
  1. Dept. of Chemical and Biological Engineering and DOE Great Lakes Bioenergy Research Center, University of Wisconsin-Madison, Madison WI 53706
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1400975
Grant/Contract Number:
FC02-07ER64494
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
AIChE Journal
Additional Journal Information:
Journal Volume: 62; Journal Issue: 9; Related Information: CHORUS Timestamp: 2017-10-20 16:20:49; Journal ID: ISSN 0001-1541
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Wu, WenZhao, Henao, Carlos A., and Maravelias, Christos T. A superstructure representation, generation, and modeling framework for chemical process synthesis. United States: N. p., 2016. Web. doi:10.1002/aic.15300.
Wu, WenZhao, Henao, Carlos A., & Maravelias, Christos T. A superstructure representation, generation, and modeling framework for chemical process synthesis. United States. doi:10.1002/aic.15300.
Wu, WenZhao, Henao, Carlos A., and Maravelias, Christos T. 2016. "A superstructure representation, generation, and modeling framework for chemical process synthesis". United States. doi:10.1002/aic.15300.
@article{osti_1400975,
title = {A superstructure representation, generation, and modeling framework for chemical process synthesis},
author = {Wu, WenZhao and Henao, Carlos A. and Maravelias, Christos T.},
abstractNote = {},
doi = {10.1002/aic.15300},
journal = {AIChE Journal},
number = 9,
volume = 62,
place = {United States},
year = 2016,
month = 6
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1002/aic.15300

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  • The new ternary metal-rich boride, Nb{sub 2}OsB{sub 2}, was synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. The compound was characterized from single-crystal X-ray data and EDX measurements. It crystallizes as a new superstructure (space group P4/mnc, no. 128) of the tetragonal U{sub 3}Si{sub 2}-structure type with lattice parameters a=5.922(1) Å and c=6.879(2) Å. All of the B atoms are involved in B{sub 2} dumbbells with B–B distances of 1.89(4) Å. Structure relaxation using VASP (Vienna ab intio Simulation Package) has confirmed the space group and the lattice parameters. According to electronic structure calculationsmore » (TB–LMTO–ASA), the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic Os–B, Nb–B and Nb–Os bonds are also found: These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of this new phase. The density of state at the Fermi level predicts metallic behavior, as expected, from this metal-rich boride. - Graphical abstract: Nb{sub 2}OsB{sub 2} is, to the best of our knowledge, the first fully characterized phase in the ternary Nb–Os–B system. It crystallizes (space group P4/mnc, 128) with a new twofold superstructure of the U{sub 3}Si{sub 2} structure type (space group P4/mbm, 127), and is therefore the first boride in this structure family crystallizing with a superstructure of the U{sub 3}Si{sub 2} structure type. We show that the distortions leading to this superstructure occurs mainly in the Nb-layer, which tries to accommodate the large osmium atoms. The consequence of this puckering is the building osmium dumbbells instead of chains along [001]. - Highlights: • First compound in the Nb–Os–B system. • New twofold superstructure of U{sub 3}Si{sub 2} structure type. • Puckering of Nb-layer responsible for superstructure occurrence. • Chemical bonding studied by density functional theory.« less
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