scholarly journals Anchoring Carboxyl Functionalized Gold-Aryl Nanoparticles to Graphene Oxide Platforms for Environmental Nanoremediation

Author(s):  
Javad Parambath ◽  
Najrul Hussain ◽  
Mahreen Arooj ◽  
Maria Omastova ◽  
Mohamed Chehimi ◽  
...  

Graphene oxide (GO) was decorated with gold-aryl (Au-C) nanoparticles AuNPs-COOH by sodium borohydride reduction of aryldiazonium tetrachloroaurate(III) salt at room temperature in aqueous solutions. BET (Brunauer-Emmett-Teller) measurements supported the anchoring of GO by AuNPs modified with carboxyl functional groups; surface area dropped significantly. Morphology of AuNPs-COOH/GO nanocomposite (NC) was probed using AFM and TEM and images showed surface roughness and wrinkling. Molecular dynamics (MD) calculations endowed support of favorable wrinkling at the edges and carboxyl intercalation to GO surface of types p-p, hydrogen bonding, and hydrophobic interactions. Solvent accessible surface area calculations (SASA) of GO showed a decrease in total surface area, in agreement with BET results. Environmental nanoremediation of the catalytic reduction of nitrophenol and the electrocatalytic reduction of CO<sub>2 </sub>(model pollutants) were investigated. The apparent rate constants K<sub>app</sub> of the four catalytic reduction cycles of nitrophenol were measured. The highest value is 1.17 × 10<sup>-1</sup> min<sup>-1 </sup>for the first cycle which decreased to 4.49 × 10<sup>-2</sup> min<sup>-1</sup> for the fourth cycle. Electrocatalytic studies revealed that the NC enhanced the CO<sub>2</sub> reduction. The NC exhibited higher current densities in the CO<sub>2</sub> solution saturated (48 mA/cm<sup>2</sup>) compared to N<sub>2</sub> (37 mA/cm<sup>2</sup>), indicating its superior catalytic activity in CO<sub>2</sub> reduction.

2020 ◽  
Author(s):  
Javad Parambath ◽  
Najrul Hussain ◽  
Mahreen Arooj ◽  
Maria Omastova ◽  
Mohamed Chehimi ◽  
...  

Graphene oxide (GO) was decorated with gold-aryl (Au-C) nanoparticles AuNPs-COOH by sodium borohydride reduction of aryldiazonium tetrachloroaurate(III) salt at room temperature in aqueous solutions. BET (Brunauer-Emmett-Teller) measurements supported the anchoring of GO by AuNPs modified with carboxyl functional groups; surface area dropped significantly. Morphology of AuNPs-COOH/GO nanocomposite (NC) was probed using AFM and TEM and images showed surface roughness and wrinkling. Molecular dynamics (MD) calculations endowed support of favorable wrinkling at the edges and carboxyl intercalation to GO surface of types p-p, hydrogen bonding, and hydrophobic interactions. Solvent accessible surface area calculations (SASA) of GO showed a decrease in total surface area, in agreement with BET results. Environmental nanoremediation of the catalytic reduction of nitrophenol and the electrocatalytic reduction of CO<sub>2 </sub>(model pollutants) were investigated. The apparent rate constants K<sub>app</sub> of the four catalytic reduction cycles of nitrophenol were measured. The highest value is 1.17 × 10<sup>-1</sup> min<sup>-1 </sup>for the first cycle which decreased to 4.49 × 10<sup>-2</sup> min<sup>-1</sup> for the fourth cycle. Electrocatalytic studies revealed that the NC enhanced the CO<sub>2</sub> reduction. The NC exhibited higher current densities in the CO<sub>2</sub> solution saturated (48 mA/cm<sup>2</sup>) compared to N<sub>2</sub> (37 mA/cm<sup>2</sup>), indicating its superior catalytic activity in CO<sub>2</sub> reduction.


2019 ◽  
Author(s):  
David Wright ◽  
Fouad Husseini ◽  
Shunzhou Wan ◽  
Christophe Meyer ◽  
Herman Van Vlijmen ◽  
...  

<div>Here, we evaluate the performance of our range of ensemble simulation based binding free energy calculation protocols, called ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) for use in fragment based drug design scenarios. ESMACS is designed to generate reproducible binding affinity predictions from the widely used molecular mechanics Poisson-Boltzmann surface area (MMPBSA) approach. We study ligands designed to target two binding pockets in the lactate dehydogenase A target protein, which vary in size, charge and binding mode. When comparing to experimental results, we obtain excellent statistical rankings across this highly diverse set of ligands. In addition, we investigate three approaches to account for entropic contributions not captured by standard MMPBSA calculations: (1) normal mode analysis, (2) weighted solvent accessible surface area (WSAS) and (3) variational entropy. </div>


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