V-Shaped Molecular Configuration of Wax Esters of Jojoba Oil in a Langmuir Film Model
The aim of the present work was to understand the interfacial properties of a complex mixture of wax esters (WEs) obtained from Jojoba oil (JO). Previously, on the basis of molecular area measurements, a hairpin structure was proposed as the hypothetical configuration of WEs, allowing their organiza...
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2018
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07437463_v34_n26_p7887_Caruso http://hdl.handle.net/20.500.12110/paper_07437463_v34_n26_p7887_Caruso |
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paper:paper_07437463_v34_n26_p7887_Caruso2023-06-08T15:45:04Z V-Shaped Molecular Configuration of Wax Esters of Jojoba Oil in a Langmuir Film Model Air Esters Langmuir Blodgett films Molecular dynamics Molecules Monolayers Air water interfaces Bound water molecules Compression isotherm Experimental evidence Experimental values Hairpin structures Interfacial property Molecular configurations Phase interfaces air ester jojoba wax water wax chemistry conformation molecular dynamics surface property Air Esters Molecular Conformation Molecular Dynamics Simulation Surface Properties Water Waxes The aim of the present work was to understand the interfacial properties of a complex mixture of wax esters (WEs) obtained from Jojoba oil (JO). Previously, on the basis of molecular area measurements, a hairpin structure was proposed as the hypothetical configuration of WEs, allowing their organization as compressible monolayers at the air-water interface. In the present work, we contributed with further experimental evidence by combining surface pressure (π), surface potential (ΔV), and PM-IRRAS measurements of JO monolayers and molecular dynamic simulations (MD) on a modified JO model. WEs were self-assembled in Langmuir films. Compression isotherms exhibited π lift-off at 100 Å 2 /molecule mean molecular area (A lift-off ) and a collapse point at π c ≈ 2.2 mN/m and A c ≈ 77 Å 2 /molecule. The ΔV profile reflected two dipolar reorganizations, with one of them at A > A lift-off due to the release of loosely bound water molecules and another one at A c < A < A lift-off possibly due to reorientations of a more tightly bound water population. This was consistent with the maximal SP value that was calculated according to a model that considered two populations of oriented water and was very close to the experimental value. The orientation of the ester group that was assumed in that calculation was coherent with the PM-IRRAS behavior of the carbonyl group with the C=O oriented toward the water and the C-O oriented parallel to the surface and was in accordance with their orientational angles (∼45 and ∼90°, respectively) determined by MD simulations. Taken together, the present results confirm a V shape rather than a hairpin configuration of WEs at the air-water interface. © 2018 American Chemical Society. 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07437463_v34_n26_p7887_Caruso http://hdl.handle.net/20.500.12110/paper_07437463_v34_n26_p7887_Caruso |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Air Esters Langmuir Blodgett films Molecular dynamics Molecules Monolayers Air water interfaces Bound water molecules Compression isotherm Experimental evidence Experimental values Hairpin structures Interfacial property Molecular configurations Phase interfaces air ester jojoba wax water wax chemistry conformation molecular dynamics surface property Air Esters Molecular Conformation Molecular Dynamics Simulation Surface Properties Water Waxes |
| spellingShingle |
Air Esters Langmuir Blodgett films Molecular dynamics Molecules Monolayers Air water interfaces Bound water molecules Compression isotherm Experimental evidence Experimental values Hairpin structures Interfacial property Molecular configurations Phase interfaces air ester jojoba wax water wax chemistry conformation molecular dynamics surface property Air Esters Molecular Conformation Molecular Dynamics Simulation Surface Properties Water Waxes V-Shaped Molecular Configuration of Wax Esters of Jojoba Oil in a Langmuir Film Model |
| topic_facet |
Air Esters Langmuir Blodgett films Molecular dynamics Molecules Monolayers Air water interfaces Bound water molecules Compression isotherm Experimental evidence Experimental values Hairpin structures Interfacial property Molecular configurations Phase interfaces air ester jojoba wax water wax chemistry conformation molecular dynamics surface property Air Esters Molecular Conformation Molecular Dynamics Simulation Surface Properties Water Waxes |
| description |
The aim of the present work was to understand the interfacial properties of a complex mixture of wax esters (WEs) obtained from Jojoba oil (JO). Previously, on the basis of molecular area measurements, a hairpin structure was proposed as the hypothetical configuration of WEs, allowing their organization as compressible monolayers at the air-water interface. In the present work, we contributed with further experimental evidence by combining surface pressure (π), surface potential (ΔV), and PM-IRRAS measurements of JO monolayers and molecular dynamic simulations (MD) on a modified JO model. WEs were self-assembled in Langmuir films. Compression isotherms exhibited π lift-off at 100 Å 2 /molecule mean molecular area (A lift-off ) and a collapse point at π c ≈ 2.2 mN/m and A c ≈ 77 Å 2 /molecule. The ΔV profile reflected two dipolar reorganizations, with one of them at A > A lift-off due to the release of loosely bound water molecules and another one at A c < A < A lift-off possibly due to reorientations of a more tightly bound water population. This was consistent with the maximal SP value that was calculated according to a model that considered two populations of oriented water and was very close to the experimental value. The orientation of the ester group that was assumed in that calculation was coherent with the PM-IRRAS behavior of the carbonyl group with the C=O oriented toward the water and the C-O oriented parallel to the surface and was in accordance with their orientational angles (∼45 and ∼90°, respectively) determined by MD simulations. Taken together, the present results confirm a V shape rather than a hairpin configuration of WEs at the air-water interface. © 2018 American Chemical Society. |
| title |
V-Shaped Molecular Configuration of Wax Esters of Jojoba Oil in a Langmuir Film Model |
| title_short |
V-Shaped Molecular Configuration of Wax Esters of Jojoba Oil in a Langmuir Film Model |
| title_full |
V-Shaped Molecular Configuration of Wax Esters of Jojoba Oil in a Langmuir Film Model |
| title_fullStr |
V-Shaped Molecular Configuration of Wax Esters of Jojoba Oil in a Langmuir Film Model |
| title_full_unstemmed |
V-Shaped Molecular Configuration of Wax Esters of Jojoba Oil in a Langmuir Film Model |
| title_sort |
v-shaped molecular configuration of wax esters of jojoba oil in a langmuir film model |
| publishDate |
2018 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07437463_v34_n26_p7887_Caruso http://hdl.handle.net/20.500.12110/paper_07437463_v34_n26_p7887_Caruso |
| _version_ |
1768545697751105536 |