Protons in non-ionic aqueous reverse micelles
Using molecular dynamics techniques, we investigate the solvation of an excess proton within an aqueous reverse micelle in vacuo, with the neutral surfactant diethylene glycol monodecyl ether [CH3CH2) 11(OC2H4)2-OH]. The simulation experiments were performed using a multistate empirical valence bond...
Guardado en:
| Publicado: |
2007
|
|---|---|
| Materias: | |
| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v111_n17_p4432_Rodriguez http://hdl.handle.net/20.500.12110/paper_15206106_v111_n17_p4432_Rodriguez |
| Aporte de: |
| id |
paper:paper_15206106_v111_n17_p4432_Rodriguez |
|---|---|
| record_format |
dspace |
| spelling |
paper:paper_15206106_v111_n17_p4432_Rodriguez2023-06-08T16:18:56Z Protons in non-ionic aqueous reverse micelles Ethers Hamiltonians Hydrogen bonds Interfaces (materials) Molecular dynamics Protons Relaxation time Solvation Surface active agents Correlation functions Hamiltonian models Monodecyl ether Water surfactant interface Micelles Using molecular dynamics techniques, we investigate the solvation of an excess proton within an aqueous reverse micelle in vacuo, with the neutral surfactant diethylene glycol monodecyl ether [CH3CH2) 11(OC2H4)2-OH]. The simulation experiments were performed using a multistate empirical valence bond Hamiltonian model. Our results show that the stable solvation environments for the excess proton are located in the water-surfactant interface and that its first solvation shell is composed exclusively by water molecules. The relative prevalence of Eigen- versus Zundel-like solvation structures is investigated; compared to bulk results, Zundel-like structures in micelles become somewhat more stable. Characteristic times for the proton translocation jumps have been computed using population relaxation time correlation functions. The micellar rate for proton transfer is approximately 40x smaller than that found in bulk water at ambient conditions. Differences in the computed rates are examined in terms of the hydrogen-bond connectivity involving the first solvation shell of the excess charge with the rest of the micellar environment. Simulation results would indicate that proton transfers are correlated with rare episodes during which the HB connectivity between the first and second solvation shells suffers profound modifications. © 2007 American Chemical Society. 2007 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v111_n17_p4432_Rodriguez http://hdl.handle.net/20.500.12110/paper_15206106_v111_n17_p4432_Rodriguez |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Ethers Hamiltonians Hydrogen bonds Interfaces (materials) Molecular dynamics Protons Relaxation time Solvation Surface active agents Correlation functions Hamiltonian models Monodecyl ether Water surfactant interface Micelles |
| spellingShingle |
Ethers Hamiltonians Hydrogen bonds Interfaces (materials) Molecular dynamics Protons Relaxation time Solvation Surface active agents Correlation functions Hamiltonian models Monodecyl ether Water surfactant interface Micelles Protons in non-ionic aqueous reverse micelles |
| topic_facet |
Ethers Hamiltonians Hydrogen bonds Interfaces (materials) Molecular dynamics Protons Relaxation time Solvation Surface active agents Correlation functions Hamiltonian models Monodecyl ether Water surfactant interface Micelles |
| description |
Using molecular dynamics techniques, we investigate the solvation of an excess proton within an aqueous reverse micelle in vacuo, with the neutral surfactant diethylene glycol monodecyl ether [CH3CH2) 11(OC2H4)2-OH]. The simulation experiments were performed using a multistate empirical valence bond Hamiltonian model. Our results show that the stable solvation environments for the excess proton are located in the water-surfactant interface and that its first solvation shell is composed exclusively by water molecules. The relative prevalence of Eigen- versus Zundel-like solvation structures is investigated; compared to bulk results, Zundel-like structures in micelles become somewhat more stable. Characteristic times for the proton translocation jumps have been computed using population relaxation time correlation functions. The micellar rate for proton transfer is approximately 40x smaller than that found in bulk water at ambient conditions. Differences in the computed rates are examined in terms of the hydrogen-bond connectivity involving the first solvation shell of the excess charge with the rest of the micellar environment. Simulation results would indicate that proton transfers are correlated with rare episodes during which the HB connectivity between the first and second solvation shells suffers profound modifications. © 2007 American Chemical Society. |
| title |
Protons in non-ionic aqueous reverse micelles |
| title_short |
Protons in non-ionic aqueous reverse micelles |
| title_full |
Protons in non-ionic aqueous reverse micelles |
| title_fullStr |
Protons in non-ionic aqueous reverse micelles |
| title_full_unstemmed |
Protons in non-ionic aqueous reverse micelles |
| title_sort |
protons in non-ionic aqueous reverse micelles |
| publishDate |
2007 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v111_n17_p4432_Rodriguez http://hdl.handle.net/20.500.12110/paper_15206106_v111_n17_p4432_Rodriguez |
| _version_ |
1768544882243141632 |