Coarse-grained molecular modeling of non-ionic surfactant self-assembly

Shinoda, Wataru; DeVane, Russell; Klein, Michael L.

doi:10.1039/b808701f

Cited by 240 publications

(255 citation statements)

References 39 publications

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“…Very limited attention is normally devoted to the features of the adsorbed fluid. Furthermore, most part of the existing numerical investigations are somehow exceedingly focused on the chemical details of the materials or, in contrast, they miss important details in the description of the solvent [34][35][36][37] , relying on heavily coarse-grained models. Obviously, increasing spatial resolution to the atomic level for the surfactant molecules would necessitate unreasonably extended computing resources.On the other hand, neglecting some details of the water molecule has an important influence on the dynamics of the simulated systems, and hampers the possibility of following the evolution of important degrees of freedom.…”

Section: Methodsmentioning

confidence: 99%

Water confined in self-assembled ionic surfactant nano-structures

2015

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We present a coarse-grained model for ionic surfactants in explicit aqueous solutions, and study by computer simulation both the impact of water content on the morphology of the system, and the consequent effect of the formed interfaces on the structural features of the adsorbed fluid. On increasing the hydration level at ambient conditions, the model exhibits a series of three distinct phases: lamellar, cylindrical and micellar. We characterize the different structures in terms of diffraction patterns and neutron scattering static structure factors. We demonstrate that the rate of variation of the nano-metric sizes of the self-assembled water domains shows peculiar changes in the different phases. We also analyse in depth the structure of the water/confining matrix interfaces, the implications of their tunable degree of curvature, and the properties of water molecules in the different restricted environments. Finally, we discuss our results compared to experimental data and their impact on a wide range of important scientific and technological domains, where the behavior of water at the interface with soft materials is crucial.

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Section: Methodsmentioning

confidence: 99%

Water confined in self-assembled ionic surfactant nano-structures

2015

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“…A new MARTINI CG PEG model, suitable for the longer molecular dynamics time steps typically used with MARTINI, has recently been developed and validated against radius of gyration data from atomistic simulations and experiment 25 . Several PEG/PEO potentials have also been employed successfully within model amphiphilic systems, including an implicit solvent model by Bedrov et al 26 with a single monomer mapped to each coarse-grained bead, used to study the formation of micelles from a poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) triblock copolymer in aqueous solution, and the models of Klein and coworkers 27,28 which perform well in terms of reproducing selfassembly of PEO surfactants.…”

Section: Introductionmentioning

confidence: 99%

A coarse-grained model for polyethylene glycol in bulk water and at a water/air interface

Prasitnok

Wilson

2013

Phys. Chem. Chem. Phys.

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Publisher's copyright statement:Additional information: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders. A coarse-grained model for polyethylene glycol (PEG) in water has been developed using a combination of the iterative Boltzmann inversion (IBI) methodology and a suitable coarse-grained water potential. The combined coarse-grained model is shown to be effective in reproducing the properties of single chains in bulk water and multiple chains across a series of chain lengths and concentrations, and is transferable to PEG chains at a water/air interface. Good agreement is achieved with both experiment and reference atomistic simulations in an explicit solvent. Simulations of a single chain in aqueous solution yield a molecular weight (M W )-radius of gyration (R g ) relation that compares favourably with the reported scaling law from experiment. Simulations of multiple chains across a wide concentration range show no concentration dependence of R g , in agreement with previous atomistic simulations. The model we develop is shown to be transferable between polymer in bulk water and at a water/air interface. For interfacial simulations, PEG chains are found to spontaneously migrate to the surface and adsorb to form a thin surface layer, which thickens with increasing surface concentration. The point at which the surface is fully saturated with polymer, and the polymer layer thicknesses obtained from simulations, are both in good agreement with experimental findings. At high surface concentrations, when the surface is fully saturated with polymer, ethylene oxide (EO) segments are found to extend into the water subphase as loop and tail conformations, with this extension increasing with further increases in the surface concentration.The coarse-grained model is noted to provide very large increases in simulation speed, with equilibration times of < 1000× the reference atomistic models. We also consider a number of different coarse-grained models for water in this study, showing that the CSJ model adopted in this work [Chiu et al., J. Chem. Theory Comput. 2010, 6, 851] is far superior for studying water at a water/air surface, than many of the previous coarse-grained models of water.

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“…Numerical schemes have also been developed specifically for PEG-based systems; examples include studies of the conformation and hydrodynamics of PEG, 28 the interfacial properties of PEG surfactant/water, [30][31][32] PEG-contained proton exchange membranes, 22 PEG-lipid systems, 29 and the development of kinetic models to predict growth, cross-link density profiles, and the level of ligand incorporation for PEG hydrogels. 33 Molecular simulations have also been recently conducted to study the behavior of an individual peptide-polymer a) Electronic mail: latourr@clemson.edu conjugated chain to examine the influence of the polymer backbone on the conformation of a tethered peptide chain.…”

Section: Introductionmentioning

confidence: 99%

Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel

Murthy

Becker

et al. 2016

Biointerphases

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A multiscale modeling approach is presented for the efficient construction of an equilibrated allatom model of a cross-linked poly(ethylene glycol) (PEG)-based hydrogel using the all-atom polymer consistent force field (PCFF). The final equilibrated all-atom model was built with a systematic simulation toolset consisting of three consecutive parts: (1) building a global cross-linked PEGchain network at experimentally determined cross-link density using an on-lattice Monte Carlo method based on the bond fluctuation model, (2) recovering the local molecular structure of the network by transitioning from the lattice model to an off-lattice coarse-grained (CG) model parameterized from PCFF, followed by equilibration using high performance molecular dynamics methods, and (3) recovering the atomistic structure of the network by reverse mapping from the equilibrated CG structure, hydrating the structure with explicitly represented water, followed by final equilibration using PCFF parameterization. The developed three-stage modeling approach has application to a wide range of other complex macromolecular hydrogel systems, including the integration of peptide, protein, and/or drug molecules as side-chains within the hydrogel network for the incorporation of bioactivity for tissue engineering, regenerative medicine, and drug delivery applications.

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Coarse-grained molecular modeling of non-ionic surfactant self-assembly

Cited by 240 publications

References 39 publications

Water confined in self-assembled ionic surfactant nano-structures

Water confined in self-assembled ionic surfactant nano-structures

A coarse-grained model for polyethylene glycol in bulk water and at a water/air interface

Multiscale approach for the construction of equilibrated all-atom models of a poly(ethylene glycol)-based hydrogel

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