Interfacial ordering of tristearin induced by glycerol monooleate and PGPR: A coarse-grained molecular dynamics study

Green, Nicole L.; Euston, Stephen R.; Rousseau, Dérick

doi:10.1016/j.colsurfb.2019.03.033

Cited by 10 publications

(5 citation statements)

References 36 publications

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“…We performed coarse-grained simulations using the Martini v2.2 lipid force field. , This model has been used previously for PEO, DOTAP, and MO . Because the entire unit cell of the inverted bicontinuous phase contains too many molecules to be simulated in full, we focus on a small section of the inside of one of the water channels, which we cap by an elastically bound wall (harmonic bonds with r 0 = 0.2 nm, k = 500–2000 kJ mol –1 nm –2 depending on the number of PEO chains) made out of C1-type beads, which were scaled to σ = 0.32 nm and otherwise interact like conventional C1 beads, to prevent particles from crossing representing the lipid tails that would normally form the bilayer.…”

Section: Methodsmentioning

confidence: 99%

“…46,47 This model has been used previously for PEO, 52 DOTAP, 53 and MO. 54 Because the entire unit cell of the inverted bicontinuous phase contains too many molecules to be simulated in full, we focus on a small section of the inside of one of the water channels, which we cap by an elastically bound wall (harmonic bonds with r 0 = 0.2 nm, k = 500−2000 kJ mol −1 nm −2 depending on the number of PEO chains) made out of C1-type beads, which were scaled to σ = 0.32 nm and otherwise interact like conventional C1 beads, to prevent particles from crossing representing the lipid tails that would normally form the bilayer. The wall elasticity was varied by tuning the harmonic potential spring constant from 500 to 2000 kJ/(mol × nm 2 ) to account for the elasticity decrease when adding PBD-PEO to a lipid membrane.…”

Section: ■ Conclusionmentioning

confidence: 99%

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Cooperative Self-Assembly of Lipid–Polymer Hybrids Stabilizing Highly Ordered Bicontinuous Cubic Phases in Air

Kang,

Go,

Porras-Gomez

et al. 2023

Macromolecules

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The co-assembly of lipids and block copolymers is a new strategy to enable materials with nanostructure complexity as well as responsive transport and mechanical behavior. In water, lipids adopt a variety of structures including bicontinuous cubic phases that are highly desirable for numerous biotechnological applications and separation membranes. Block polymers assemble into analogous mesophases but do not always require aqueous media. Using grazing incidence small-angle X-ray scattering (GISAXS) and atomic force microscopy (AFM), we show that monoolein (MO), 1,2-dioleoyl-3-trimethylammonium-propane (DOTAP), and poly(butadiene-b-ethylene oxide) (PBD-b-PEO) self-organize into highly ordered bicontinuous cubic phases without the need of an aqueous environment. Ternary MO/DOTAP/PBD-b-PEO systems exhibit hybrid bilayer networks separating periodic arrays of nonpenetrating channels retaining water from air humidity. We attribute this behavior to positively charged lipids that in cooperation with block copolymers can pin ambient hydration, demonstrated by coarse-grained simulations. Our study broadens the understanding of the structural diversity of lipid−polymer hybrid materials, opening the potential of designing new biocompatible humidity-responsive nanomaterials.

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Section: Methodsmentioning

confidence: 99%

Section: ■ Conclusionmentioning

confidence: 99%

Cooperative Self-Assembly of Lipid–Polymer Hybrids Stabilizing Highly Ordered Bicontinuous Cubic Phases in Air

Kang,

Go,

Porras-Gomez

et al. 2023

Macromolecules

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show abstract

“…The decrease of interfacial dilatational viscoelasticity with the increase of strain amplitude was due to the damage of interfacial film caused by the large amplitude. The higher interfacial viscoelasticity of PGPR was attributed to the branched chains on the hydrophobic long chain, resulting in the formation of a disordered entangled chain-like layer between the PGPR molecules at the interface [33] and enhancing their inter-molecular interactions to increase the maximum value of dilatational viscoelastic modulus [34].…”

Section: Amplitude Sweepmentioning

confidence: 99%

“…chains on the hydrophobic long chain, resulting in the formation of a gled chain-like layer between the PGPR molecules at the interface [33] a inter-molecular interactions to increase the maximum value of dilat modulus [34]. -8The viscoelastic properties of interface film can be obtained by jous curve, which appears a straight line for the pure elastic interface that of the viscoelastic interface [26].…”

Section: Amplitude Sweepmentioning

confidence: 99%

Effect of Surfactant Molecular Structure on Emulsion Stability Investigated by Interfacial Dilatational Rheology

Jin

Liu

2021

Polymers

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Polyglycerol polyricinolate (PGPR) and polyglycerol-2 dioleate were selected as model surfactants to construct water-in-oil (W/O) emulsions, and the effect of interfacial rheological properties of surfactant film on the stability of emulsions were investigated based on the interfacial dilatational rheological method. The hydrophobicity chain of PGPR is polyricinic acid condensed from ricinic acid, and that of polyglycerol-2 dioleate is oleic acid. Their dynamic interfacial tensions in 15 cycles of interfacial compression-expansion were determined. The interfacial dilatational viscoelasticity was analyzed by amplitude scanning in the range of 1–28% amplitude and frequency sweep in the range of 5–45 mHz under 2% amplitude. It was found that PGPR could quickly reach adsorption equilibrium and form interfacial film with higher interfacial dilatational viscoelastic modulus to resist the deformation of interfacial film caused by emulsion coalescence, due to its branched chain structure and longer hydrophobic chain, and the emulsion thus presented good stability. However, polyglycerol-2 dioleate with a straight chain structure had lower interfacial tension, and it failed to resist the interfacial disturbance caused by coalescence because of its lower interfacial dilatational viscoelastic modulus, and thus the emulsion was unstable. This study reveals profound understanding of the influence of branched structure of PGPR hydrophobic chain on the interfacial film properties and the emulsion stability, providing experimental reference and theoretical guidance for future design or improvement of surfactant.

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“…The resulting structures were shown to act as nucleation templates for triglycerides. [ 21 ] Detailed molecular modeling studies on food‐relevant triglyceride systems were carried out by the Milano group. A coarse‐grained model for triglycerides was developed, [ 22 ] and a multiscale approach to studying the liquid‐solid transition of triglycerides was presented.…”

Section: Introductionmentioning

confidence: 99%

Structuring of 2‐oleodipalmitin at the air interface from all‐atom, united‐atom, and coarse‐grained molecular dynamics simulations

Kindlein,

Elts,

Horlacher

et al. 2023

Euro J Lipid Sci & Tech

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This study employs classical molecular dynamics (MD) simulations to investigate the behavior of 1,3‐dipalmitoyl‐2‐oleoyl glycerol (POP), a typical triglyceride found in food at the air interface. The investigation utilizes three force fields (FF) with varying levels of detail, including all‐atom, united‐atom, and coarse‐grained simulations, to elucidate the structural evolution of POP at the air interface. The results confirm that the structuring processes observed in nonfood triglyceride systems also occur in POP. Aliphatic chains orient toward the air phase, while glycerol backbones face the inner triglyceride phase. Additionally, the study observes the formation of clusters of glycerol head groups at the interface, and the choice of the FF significantly affects the simulated morphological structure. The Berger FF exhibits the most substantial structuring effects after 200 ns of simulation, followed by the General AMBER FF, while the Martini FF shows the weakest effects. Number density plots of aliphatic chains and glycerol backbones at different temperatures monitor the evolution of structuring effects over time and determine the approach toward equilibrium conditions. The temperatures investigated include the solid state of POP at ambient temperature (293 K), the liquid state at human body temperature (310 K), and a typical processing temperature of the chocolate conching process (333 K).Practical applications: Tailored molecular design of interfaces according to their purpose in food.

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Interfacial ordering of tristearin induced by glycerol monooleate and PGPR: A coarse-grained molecular dynamics study

Cited by 10 publications

References 36 publications

Cooperative Self-Assembly of Lipid–Polymer Hybrids Stabilizing Highly Ordered Bicontinuous Cubic Phases in Air

Cooperative Self-Assembly of Lipid–Polymer Hybrids Stabilizing Highly Ordered Bicontinuous Cubic Phases in Air

Effect of Surfactant Molecular Structure on Emulsion Stability Investigated by Interfacial Dilatational Rheology

Structuring of 2‐oleodipalmitin at the air interface from all‐atom, united‐atom, and coarse‐grained molecular dynamics simulations

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