In this study, a new strategy for highly selective and extremely efficient removal of toxic oxyanions (Cr(VI), Se(VI), and As(V)) from aqueous solutions using zwitterionic glycine intercalated layered double hydroxide (Gly-LDH) was reported. Hence, to investigate the effect of zwitterionic glycine on the adsorption capacity, selectivity factor and adsorption mechanism of LDHs, two NiAl LDHs intercalated with different inter-layer anions, including NO and glycine, were synthesized. The obtained results show that the adsorption capacity and selectivity factor of oxyanions through ion exchange mechanism in NO-LDH is lower than Gly-LDH. Gly-LDH displayed a selectivity order of Se(VI)
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http://dx.doi.org/10.1016/j.jhazmat.2017.06.042 DOI Listing Publication Analysis
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J Phys Chem A
January 2025
Department of Physics, University of Northeastern, IMIT-CONICET, Av. Libertad, 5500 Corrientes, Argentina.
In this study, we worked at the CCSD/aug-cc-pVTZ level to obtain the conformers of glycine in its neutral and zwitterionic forms in the gas and water phases. We then computed the NMR properties (spin-spin coupling constants and nuclear magnetic shieldings) at the SOPPA/aug-cc-pVTZ-J level. We attempt to elucidate the apparent discrepancy arising from two previous works by Valverde et al.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
Direct air capture (DAC) technologies are limited by the poor understanding of the dynamic role of interfaces in modulating the chemisorption of CO from air into solutions. While the reactivity of aqueous amine-based solvents in the bulk environment is strongly inhibited by nonequilibrium solvent effects, promoting DAC at interfaces posits a possibility to reduce the coupling with the solvent and significantly accelerate DAC. Building on an experimentally proven concept to bring an anionic glycine absorbent to the interface through ion-pairing interactions with a positively charged surfactant, we establish the fundamental time scales for key elementary steps involved in DAC with rate theory and enhanced-sampling molecular dynamics simulations.
View Article and Find Full Text PDFInd Eng Chem Res
November 2024
Department of Chemical Engineering, Institute for Molecular Science and Engineering, and Sargent Centre for Process Systems Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom.
Modeling approaches that can be used to predict accurately the solubility of amino acids and peptides are of interest for the design of new pharmaceutical processes and in the development of new peptide-based therapeutics. We investigate the capability of the SAFT-γ Mie group-contribution approach to predict the aqueous and alcohol solubility of glycine, alananine, valine, leucine, and serine and of di- and tripeptides containing these amino acids. New SAFT-γ Mie group interactions are characterized using experimental thermodynamic and phase-equilibrium data of compounds and mixtures that contain groups relevant to the amino acids and peptides, but no solubility data (except for the case of glycine).
View Article and Find Full Text PDFPhys Chem Chem Phys
October 2024
School of Chemistry, University College Cork, College Road, Cork, Ireland.
The introduction of aliphatic amine groups in metal-organic frameworks (MOFs) can improve their ability to capture CO at low pressures, driven by chemisorptive formation of C-N bonds. Understanding the chemistry of amine-CO interaction within the confined porous space in MOFs is key to design and develop effective CO adsorbents. Here, we report a computational study of CO adsorption and subsequent formation of carbamic acid within defective UiO-66 functionalised with a series of four amino acids of varying aliphatic chain length (glycine, beta-alanine, gamma-aminobutyric acid and 5-aminovaleric acid).
View Article and Find Full Text PDFJ Phys Chem B
October 2024
Instituto de Física, Universidade de São Paulo, Rua do Matão 1371, CEP 05508-090 São Paulo, SP, Brazil.
We performed a computational study of positron attachment to hydrated amino acids, namely glycine, alanine, and proline in the zwitterionic form. We combined the sequential quantum mechanics/molecular mechanics (s-QM/MM) method with various levels of any particle molecular orbital (APMO) calculations. Consistent with previous studies, our calculations indicate the formation of energetically stable states for the isolated and microsolvated amino acids, in which the positron localizes around the carboxylate group.
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