Structural properties of cationic surfactant-fatty alcohol bilayers: insights from dissipative particle dynamics

Svoboda, Martin; Jimenez-Serratos, Guadalupe; Kowalski, Adam; Cooke, Michael; Mendoza, Ćesar; Lı́sal, Martin

doi:10.1039/d1sm00850a

Cited by 6 publications

(4 citation statements)

References 74 publications

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“…The bilayer structures of DDAB and DPAB can also be confirmed through the density distributions of the selected atoms along the normal direction of the bilayers. Figure e,f show the typical density distribution profiles for the N atoms and alkyl tails in the bilayers, i.e., the density profile of the N atoms shows two symmetrical peaks (black line), and the one of alkyl tails shows one peak (blue line) between the N atoms. − In addition, the bromide ions (purple line) are distributed around the bilayer surface, displaying two distinct regimes near the N atoms. The distance between the two peaks in the density profile of the N atoms provides an estimate of the membrane thickness.…”

Section: Resultsmentioning

confidence: 99%

Phase Behaviors of Dialkyldimethylammonium Bromide Bilayers

Zhong

Wang

et al. 2023

Langmuir

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Dialkyldimethylammonium bromide (2C n Br) surfactants in bilayer exhibit polymorphic phases and rich selfassembly behaviors. However, the effects of alkyl chain length on the phase behavior of the 2C n Br bilayer are still not completely understood. Herein, we investigate the 2C n Br bilayers by performing all-atom molecular dynamics simulations, taking into consideration the influence of temperature and initial interdigitated degree. Our findings indicate that DOAB (2C 8 Br) is challenging to remain in a bilayer structure, while DDAB (2C 12 Br) and DPAB (2C 16 Br) maintain bilayers in different phases. DDAB bilayers exhibit an interdigitated gel phase, and this phase structure enhances the stability and rigidity of the bilayer membrane. In contrast, DPAB bilayers show a ripple gel phase, which has better softness and ductility. The differences in phase behaviors can be attributed to a competition between the rigidity of the 2C n Br surfactants and the hydrophobic interaction of the alkyl tails. The results reveal the crucial role of the bilayer phase in determining the rigidity of bilayer membranes.

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Section: Resultsmentioning

confidence: 99%

Phase Behaviors of Dialkyldimethylammonium Bromide Bilayers

Zhong

Wang

et al. 2023

Langmuir

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“…These mesoparticles are implicitly considered as fixed-volume systems that represent groups of atoms or molecules, molecular fragments, or “fluid packets”, whose state is defined only by a position vector and its velocity. Using a top-down parameterization approach, the interaction parameters are usually related to the Flory–Huggins χ-parameters or fit to experimental observables. , While using a bottom-up approach, these mesoparticle interactions can also be parameterized by deriving conservative interactions coarse grained from structure matching, force matching, , or relative entropy , approaches.…”

Section: Methodsmentioning

confidence: 99%

“…Using a top-down parameterization approach, the interaction parameters are usually related to the Flory−Huggins χ-parameters 45 or fit to experimental observables. 46,47 While using a bottom-up approach, these mesoparticle interactions can also be parameterized by deriving conservative interactions coarse grained from structure matching, 18 force matching, 48,49 or relative entropy 50,51 approaches.…”

Section: Methodsmentioning

confidence: 99%

Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm

Ávalos

Lı́sal

Larentzos

et al. 2022

J. Chem. Theory Comput.

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An extension of the generalized energy-conserving dissipative particle dynamics method (GenDPDE) that allows mass transfer between mesoparticles via a diffusion process is presented. By considering the concept of the mesoparticles as property carriers, the complexity and flexibility of the GenDPDE framework were enhanced to allow for interparticle mass transfer under isoenergetic conditions, notated here as GenDPDE-M. In the formulation, diffusion is described via the theory of mesoscale irreversible processes based on linear relationships between the fluxes and thermodynamic forces, where their fluctuations are described by Langevin-like equations. The mass exchange between mesoparticles is such that the mass of the mesoparticle remains unchanged after the transfer process and requires additional considerations regarding the coupling with other system properties such as the particle internal energy. The proof-of-concept work presented in this article is the first part of a two-part article series. In Part 1, the development of the GenDPDE-M theoretical framework and the derivation of the algorithm are presented in detail. Part 2 of this article series is targeted for practitioners, where applications, demonstrations, and practical considerations for implementing the GenDPDE-M method are presented and discussed.

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“…They allow the employment of values of the integration timestep ∆t of around 0.5 in reduced units for DPD fluids, which are approximately an order of magnitude larger than those for fluids modelled by hard-core potentials such as the Lennard-Jones potential. The values of ∆t need to be slightly reduced, typically to 0.01, when polymer models involve additional rigidities such as stiff bonds or stiff bendings [118]. Larger values of ∆t can be adopted when advanced integration algorithms, such as Shardlow splitting algorithms [119], are used.…”

Section: Coarse-grained Computer Modelling Of Polymer Chainsmentioning

confidence: 99%

DPD Modelling of the Self- and Co-Assembly of Polymers and Polyelectrolytes in Aqueous Media: Impact on Polymer Science

et al. 2022

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This review article is addressed to a broad community of polymer scientists. We outline and analyse the fundamentals of the dissipative particle dynamics (DPD) simulation method from the point of view of polymer physics and review the articles on polymer systems published in approximately the last two decades, focusing on their impact on macromolecular science. Special attention is devoted to polymer and polyelectrolyte self- and co-assembly and self-organisation and to the problems connected with the implementation of explicit electrostatics in DPD numerical machinery. Critical analysis of the results of a number of successful DPD studies of complex polymer systems published recently documents the importance and suitability of this coarse-grained method for studying polymer systems.

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Structural properties of cationic surfactant-fatty alcohol bilayers: insights from dissipative particle dynamics

Abstract: Bilayers, self-assembled by cationic surfactants and fatty alcohols in water, are the basic units of lamellar gel networks - creamy formulations extensively used in cosmetics and pharmaceutics. Mesoscopic modelling and...

Cited by 6 publications

References 74 publications

Phase Behaviors of Dialkyldimethylammonium Bromide Bilayers

Phase Behaviors of Dialkyldimethylammonium Bromide Bilayers

Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm

DPD Modelling of the Self- and Co-Assembly of Polymers and Polyelectrolytes in Aqueous Media: Impact on Polymer Science

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