Phase Stability Analysis of Ternary Alkaline-Earth Hexaborides: Insights from DFT Calculations

2018 ◽  
Vol 1 (1) ◽  
pp. 105-112 ◽  
Author(s):  
Kevin M. Schmidt ◽  
Robert J. Koch ◽  
Scott T. Misture ◽  
Olivia A. Graeve ◽  
Victor R. Vasquez
Keyword(s):  
Stability Analysis ◽  
Dft Calculations ◽  
Phase Stability ◽  
Alkaline Earth

Phase stability analysis on green methanol synthesis process from CO2 hydrogenation in water cooled, gas cooled and double cooled tubular reactors

2018 ◽  
Vol 181 ◽  
pp. 375-387 ◽  
Author(s):  
Fereshteh Samimi ◽  
Mehrzad Feilizadeh ◽  
Mohammad Ranjbaran ◽  
Mohammad Arjmand ◽  
Mohammad Reza Rahimpour
Keyword(s):  
Stability Analysis ◽  
Phase Stability ◽  
Methanol Synthesis ◽  
Co2 Hydrogenation ◽  
Synthesis Process ◽  
Tubular Reactors

DFT studies of complexes between ethylenediamine tetraacetate and alkali and alkaline earth cations

2009 ◽  
Vol 87 (10) ◽  
pp. 1492-1498 ◽  
Author(s):  
Melissa Gajewski ◽  
Mariusz Klobukowski
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Alkaline Earth ◽  
Dft Studies ◽  
Functional Theory ◽  
Alkaline Earth Cations ◽  
Ethylenediamine Tetraacetate

Density functional theory (DFT) calculations for M–(C10H12N2O84–) and M–(H2O)6, where M = Na+, K+, Rb+, Mg2+, Ca2+, and Sr2+, and (C10H12N2O84–) = EDTA4–, were carried out at both all-electron and pseudopotential levels. Results from these four methods were compared, and it was found that the ions bind to EDTA4– with selectivity of Mg2+ > Ca2+ > Sr2+ > Na+ > K+ > Rb+.

ChemInform Abstract: Phase Stability Analysis in Binary Systems

ChemInform ◽  
2000 ◽  
Vol 31 (39) ◽  
pp. no-no
Author(s):  
Hugo Segura ◽  
Ilya Polishuk ◽  
Jaime Wisniak
Keyword(s):  
Stability Analysis ◽  
Phase Stability ◽  
Binary Systems
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