Alkali metal borides MeB (Me = Li, Na, K, Rb, Cs, Fr): CASPT2 calculations

2011 ◽  
Vol 111 (13) ◽  
pp. 3438-3451 ◽  
Author(s):  
Martina Čukovičová ◽  
Jozef Federič ◽  
Ivan Černušák
Keyword(s):  
Alkali Metal ◽  
Metal Borides ◽  
Caspt2 Calculations

Alkali Metal Borides

1977 ◽  
pp. 262-292 ◽  
Author(s):  
R. Naslain ◽  
J. Etourneau ◽  
P. Hagenmuller
Keyword(s):  
Alkali Metal ◽  
Metal Borides

The Absolute Entropies of Alkali Metal Borides. Simple Patterns and High-Level Calculations

2007 ◽  
Vol 72 (2) ◽  
pp. 269-277 ◽  
Author(s):  
Ivan Černušák ◽  
Martina Čukovičová ◽  
Alexandra A. Asiama ◽  
Susan K. Gregurick ◽  
Paul A. Hoover ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Metal Borides ◽  
The Absolute ◽  
High Level

The validity of the recently enunciated average-entropy equation, using symmetry-corrected absolute entropies, was tested against the values obtained from the literature and from accurate quantum chemical calculations. We analyze this validity for the series of yet unexplored alkali metal borides MeB (Me = Li, Na, K, Rb, Cs).

scholarly journals A Hydride Route to Ternary Alkali Metal Borides: A Case Study of Lithium Nickel Borides

2019 ◽  
Vol 25 (16) ◽  
pp. 4123-4135 ◽  
Author(s):  
Volodymyr Gvozdetskyi ◽  
Michael P. Hanrahan ◽  
Raquel A. Ribeiro ◽  
Tae‐Hoon Kim ◽  
Lin Zhou ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Borides

ChemInform Abstract: ALKALI METAL BORIDES

1978 ◽  
Vol 9 (26) ◽  
Author(s):  
R. NASLAIN ◽  
J. ETOURNEAU ◽  
P. HAGENMULLER
Keyword(s):  
Alkali Metal ◽  
Metal Borides

Modeling fine particles and alkali metal compound behavior in a kraft recovery boiler

TAPPI Journal ◽  
2012 ◽  
Vol 11 (7) ◽  
pp. 9-14 ◽  
Author(s):  
AINO LEPPÄNEN ◽  
ERKKI VÄLIMÄKI ◽  
ANTTI OKSANEN
Keyword(s):  
Alkali Metal ◽  
Computational Models ◽  
Fine Particles ◽  
Black Liquor ◽  
Melting Behavior ◽  
Metal Compound ◽  
Effect Of Temperature ◽  
Particle Model ◽  
Boiler Furnace ◽  
Recovery Boiler

Under certain conditions, ash in black liquor forms a locally corrosive environment in a kraft recovery boiler. The ash also might cause efficiency losses and even boiler shutdown because of plugging of the flue gas passages. The most troublesome compounds in a fuel such as black liquor are potassium and chlorine because they change the melting behavior of the ash. Fouling and corrosion of the kraft recovery boiler have been researched extensively, but few computational models have been developed to deal with the subject. This report describes a computational fluid dynamics-based method for modeling the reactions between alkali metal compounds and for the formation of fine fume particles in a kraft recovery boiler furnace. The modeling method is developed from ANSYS/FLUENT software and its Fine Particle Model extension. We used the method to examine gaseous alkali metal compound and fine fume particle distributions in a kraft recovery boiler furnace. The effect of temperature and the boiler design on these variables, for example, can be predicted with the model. We also present some preliminary results obtained with the model. When the model is developed further, it can be extended to the superheater area of the kraft recovery boiler. This will give new insight into the variables that increase or decrease fouling and corrosion

Electronic structure of alkali metal chalcogenides

2015 ◽  
Vol 38 (0) ◽  
pp. 70-81
Author(s):  
Д. И. Блецкан ◽  
В. В. Вакульчак ◽  
А. В. Лукач
Keyword(s):  
Electronic Structure ◽  
Alkali Metal ◽  
Metal Chalcogenides
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