Coarse-grained molecular dynamics simulation of self-assembly of polyacrylamide and sodium dodecylsulfate in aqueous solution

Wang, Hua; Zhang, Heng; Liu, Chengbu; Yuan, Shiling

doi:10.1016/j.jcis.2012.07.026

Cited by 34 publications

(19 citation statements)

References 35 publications

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“…Molecular dynamics (MD) simulation, on the other hand, has proven to be a valuable tool to study the self-assembly of polymers at the microscopic level, which could reveal detailed three dimensional conformational and structural behaviour [40][41][42][43] . The physical structure and thermodynamics properties of NaCl in water have been abundantly investigated in prior investigations using both experimental and numerical methods [44][45][46][47][48][49][50][51] .…”

Section: Introductionmentioning

confidence: 99%

Atomistic Molecular Dynamic Simulation of Dilute Poly(acrylic acid) Solution: Effects of Simulation Size Sensitivity and Ionic Strength

Yao

Zhao

Ramisetti

et al. 2018

Ind. Eng. Chem. Res.

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Physical properties of polyelectrolytes have been shown to be significantly related to their chain conformations. Atomistic simulation has been used as an effective method for studying polymer chain structures, but few has focused on the effects of chain length and tacticity in the presence of monovalent salts. This paper investigated the microscopic conformation behaviours of polyacrylic acid (PAA) with different chain sizes, tacticity and sodium chloride concentrations. The hydrogen behaviours and corresponding radial distribution functions were obtained. The results showed that the increase of salt concentrations led to the collapse of PAA chains, especially for longer chains. It was found that the effects of salt were mainly attributed to the shielding screening effect by sodium ions rather than the hydrogen bonding effect. Two different structure were form by iso-PAA and syn-PAA, respectively, which due to the deprotonation patterns along the PAA chain.

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Section: Introductionmentioning

confidence: 99%

Atomistic Molecular Dynamic Simulation of Dilute Poly(acrylic acid) Solution: Effects of Simulation Size Sensitivity and Ionic Strength

Yao

Zhao

Ramisetti

et al. 2018

Ind. Eng. Chem. Res.

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“…Related to the drug‐delivery applications but also of relevance for other technological uses, several Martini‐based works studied how small molecules (such as drugs or surfactants) self‐assemble with polymers or diffuse into polymer matrices. [ 145–154 ] In one study, Sharma and Dormidontova investigated the formation of polymer‐wrapped and polymer‐threaded worm‐like micelles as a function of polymer hydrophobicity and rigidity. [ 151 ]…”

Section: Example Applicationsmentioning

confidence: 99%

The Martini Model in Materials Science

2021

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The Martini model, a coarse‐grained force field initially developed with biomolecular simulations in mind, has found an increasing number of applications in the field of soft materials science. The model's underlying building block principle does not pose restrictions on its application beyond biomolecular systems. Here, the main applications to date of the Martini model in materials science are highlighted, and a perspective for the future developments in this field is given, particularly in light of recent developments such as the new version of the model, Martini 3.

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“…The model is designed to reproduce experimental surface/interfacial properties using simple function forms. Although there are many topologies of phospholipid molecules and surfactant molecules in the existing Martini force field and SDK force field, [28][29] they are not universality for the traditional typical surfactant systems, especially the ionic surfactant systems. For example, the Martini force field belongs to the semi-quantitative coarse-grained field, it is necessary to reiterate the parameters repeatedly to obtain a more reasonable simulation value.…”

Section: Introductionmentioning

confidence: 99%

Coarse-grained Simulation of Anionic Surfactant Sodium Dodecyl Sulfate

Jia

Chen

Ren

et al. 2021

Preprint

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Through analyzing the deficiency of the current coarse-grained (CG) model, a new CG model for the ionic surfactant was proposed based on the Martini force field and iterative Boltzmann inversion method. In this model, the electrostatic interaction can be tackled by using a self-defined piecewise function to avoid the disadvantage of using coarse-grained solvents, and the VDW interaction parameters were derived by iterative methods. Using the improved model, the radial distribution function of NaCl and SDS solution in all-atom OPLS can be completely reproduced. The successful setup of the new coarse-grained model provides a good example of the construction of a high-precision coarse-grained force field.

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Coarse-grained molecular dynamics simulation of self-assembly of polyacrylamide and sodium dodecylsulfate in aqueous solution

Cited by 34 publications

References 35 publications

Atomistic Molecular Dynamic Simulation of Dilute Poly(acrylic acid) Solution: Effects of Simulation Size Sensitivity and Ionic Strength

Atomistic Molecular Dynamic Simulation of Dilute Poly(acrylic acid) Solution: Effects of Simulation Size Sensitivity and Ionic Strength

The Martini Model in Materials Science

Coarse-grained Simulation of Anionic Surfactant Sodium Dodecyl Sulfate

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