scholarly journals Predicting vapor liquid equilibria using density functional theory: A case study of argon

2018 ◽  
Vol 148 (22) ◽  
pp. 224501 ◽  
Author(s):  
Himanshu Goel ◽  
Sanliang Ling ◽  
Breanna Nicole Ellis ◽  
Anna Taconi ◽  
Ben Slater ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid

scholarly journals Integrating Density Functional Theory Modeling with Experimental Data to Understand and Predict Sorption Reactions: Exchange of Salicylate for Phosphate on Goethite

Soil Systems ◽  
2020 ◽  
Vol 4 (2) ◽  
pp. 27 ◽  
Author(s):  
James D. Kubicki ◽  
Tsutomu Ohno
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mineral Water ◽  
Surface Complexes ◽  
Functional Theory ◽  
Complex Models ◽  
Mechanical Approach ◽  
Plant Exudates ◽  
Quantum Mechanical Approach

Density functional theory (DFT) calculations are a quantum mechanical approach that can be used to model chemical reactions on an atomistic scale. DFT provides predictions on structures, thermodynamics, spectroscopic parameters and kinetics that can be compared against experimentally determined data. This paper is a primer on the basics of utilizing DFT for applications in mineral-water interfaces. In our case-study, we use DFT to model the surface complexes of phosphate and salicylate adsorbed onto the (101) and (210) surfaces of α-FeOOH (goethite), as an example of combining DFT and experiment. These three components are important in the phosphorus-organic matter interactions in soils, and by comparing the energies of the two surface complexes, the exchange energy of salicylate for phosphate onto goethite can be estimated. The structures of the surface complexes are predicted and the resulting vibrational frequencies calculated based on these structures are compared to previous observations. Upon verification of reasonable surface complex models, the potential energy of exchanging salicylate for phosphate is calculated and shown to be significantly exothermic. This model result is consistent with observations of plant exudates, such as salicylate freeing adsorbed phosphate in soils under P-limited conditions.

The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems

2020 ◽  
Vol 22 (28) ◽  
pp. 15805-15830 ◽  
Author(s):  
Dale R. Lonsdale ◽  
Lars Goerigk
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Model Systems ◽  
Electron Model ◽  
Functional Theory ◽  
The One

The one-electron self-interaction error (SIE) is analysed for 74 Density Functional Theory (DFT) approximations in a series of novel one-electron model systems revealing new aspects of the SIE that should be considered in future DFT developments.

Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory

2011 ◽  
Vol 115 (40) ◽  
pp. 11688-11692 ◽  
Author(s):  
Matthew J. McGrath ◽  
I.-F. Will Kuo ◽  
Julius N. Ghogomu ◽  
Christopher J. Mundy ◽  
J. Ilja Siepmann
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Vapor Liquid

The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101216-101225 ◽  
Author(s):  
Renan Augusto Pontes Ribeiro ◽  
Sergio Ricardo de Lazaro ◽  
Carlo Gatti
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Multiferroic Properties ◽  
Exchange Correlation

In this study, ab initio density functional theory calculations were performed on ATiO3 (A = Mn, Fe, Ni) materials for multiferroic applications.

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