scholarly journals Molecular Modeling of Interactions between N-(Carboxymethyl)-N-tetradecylglycine and Fluorapatite

Minerals ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 278 ◽  
Author(s):  
Nan Nan ◽  
Yimin Zhu ◽  
Yuexin Han ◽  
Jie Liu
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Service Condition ◽  
Frontier Molecular Orbital ◽  
Adsorption Ability ◽  
Functional Theory ◽  
Molecular Orbital Analysis ◽  
Theory Calculation ◽  
Orbital Analysis ◽  
Flotation Collector

In this study, a flotation collector N-(carboxymethyl)-N-tetradecylglycine (NCNT) was introduced for the purpose of energy-saving, and its adsorption ability on a fluorapatite (001) surface was investigated by density functional theory calculation. The results of frontier molecular orbital analysis of NCNT and adsorption energy between NCNT and fluorapatite (FAp) showed that NCNT possessed better activity and stronger interactions in the reagent–FAp system than oleic acid (OA). A simulation model revealed that the adsorption positions of NCNT on the fluorapatite surface are calcium atoms, at which NCNT chemisorbed on (001) fluorapatite surface via a bidentate geometry involving the formation of two Ca–O bonds. Flotation experiments verified that NCNT had a good recovery of 92.27% on FAp at pH 3.5, which was slightly lower than OA. Moreover, NCNT was used at 16 °C, which was much lower than the OA’s service condition (25 °C).

scholarly journals Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2

2020 ◽  
Vol 2020 ◽  
pp. 1-12 ◽  
Author(s):  
Shahid Hussain ◽  
Shahzad Ali Shahid Chatha ◽  
Abdullah Ijaz Hussain ◽  
Riaz Hussain ◽  
Muhammad Yasir Mehboob ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Global Indices ◽  
Boron Phosphide ◽  
Adsorption Energies ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis ◽  
Optimized Geometries

Adsorption of SO2 on pure B12P12 and Zn-doped B12P12 is investigated through density functional theory methods. Zn adsorption on BP delivers four optimized geometries: B-Top, P-top, b64, and ring-enlarged geometry with adsorption energies of −57.12 kJ/mol, −14.50 kJ/mol, −22.94 kJ/mol, and −14.83 kJ/mol, respectively. The adsorption energy of SO2 on pristine boron phosphide is −14.92 kJ/mol. Interaction of SO2 with Zn-doped boron phosphide gives four different geometries with adsorption energies of −69.76 kJ/mol, −9.82 kJ/mol, −104.92 kJ/mol, and −41.87 kJ/mol. Geometric parameters such as dipole moment, QNBO, frontier molecular orbital analysis, PDOS, and global indices of reactivity are performed to visualize the changes in electronic properties of B12P12 after Zn and SO2 adsorption.

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

Sign in / Sign up

Export Citation Format

Share Document