Raman spectroscopy and molecular dynamics simulations of aqueous two-phase systems for the purification of phosphoric acid

In this work, Raman spectroscopy and molecular dynamics simulations were used to elucidate key interactions between polyethylene glycol (PEG) and phosphoric acid (H 3 PO 4 ) in aqueous two-phase systems for the extraction of phosphoric acid. Extensive molecular dynamics simulations were performed, a...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2023-11, Vol.25 (46), p.3197-31916
Main Authors: Falcon-Millan, Guadalupe, Reyes-Aguilera, J. Antonio, Razo-Lazcano, Teresa A, Ramírez-Hernández, A, Armas-Perez, Julio C, Gonzalez-Muñoz, M. Pilar
Format: Article
Language:English
Subjects:
Aqueous solutions
Binary systems
Bonding strength
Chemical bonds
Distribution functions
Enthalpy
Hydrogen bonding
Hydrogen bonds
Low concentrations
Molecular dynamics
Phosphoric acid
Polyethylene glycol
Radial distribution
Raman spectroscopy
Simulation
Solvation
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Summary:In this work, Raman spectroscopy and molecular dynamics simulations were used to elucidate key interactions between polyethylene glycol (PEG) and phosphoric acid (H 3 PO 4 ) in aqueous two-phase systems for the extraction of phosphoric acid. Extensive molecular dynamics simulations were performed, and radial distribution functions as well as hydrogen bonds between PEG and other molecules were measured. Experimental data were used in combination with the slope method to infer PEG-H 3 PO 4 interactions, and the interpretation is consistent with molecular simulation results. Based on our experimental and simulation results, we propose a solvation mechanism governed by hydrogen bonding interactions: at low concentrations of H 3 PO 4 within the polymer-rich aqueous solution, entropy dominates and phosphoric acid molecules have weak interactions with PEG; as the concentration of phosphoric acid increases above a certain critical value, enthalpy dominates with PEG molecules interacting strongly with H 3 PO 4 molecules via hydrogen bonds. In this work, Raman spectroscopy and molecular dynamics simulations were used to elucidate key interactions between polyethylene glycol (PEG) and phosphoric acid (H 3 PO 4 ) in aqueous two-phase systems for the extraction of phosphoric acid.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp04084d