Improved local lattice Monte Carlo simulation for charged systems

Jiang, Jian; Wang, Zhen‐Gang

doi:10.1063/1.5023491

Cited by 5 publications

(2 citation statements)

References 28 publications

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“…[77] However, applications of MC methods on zwitterionic polymers are still scarce. With recent developments in more efficient MC methods for simulating electrostatic interactions, [78] there have already been good tools for exploring zwitterionic polymer systems of greater complexity.…”

Section: Simulation and Theorymentioning

confidence: 99%

Functional Zwitterionic Polymers on Surface: Structures and Applications

Zhuang

2020

Chemistry An Asian Journal

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Zwitterionic polymers are important in a wide range of industrial, biological and medical fields. Their chemical structures include an equal amount of anion and cation groups, and such structures give rise to many unique functionalities, such as temperature response, anti-polyelectrolyte effect, and strong hydration properties. In this review, we focus on the structures and applications of functional zwitterionic polymers on surfaces. We review three areas of applications according to the architecture of the polymeric systems: surface coating, complex solutions, and hydrogel. We review the simulation and theory work, and highlight some outlooks for further development.

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Section: Simulation and Theorymentioning

confidence: 99%

Functional Zwitterionic Polymers on Surface: Structures and Applications

Zhuang

2020

Chemistry An Asian Journal

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“…We employ a local lattice Monte Carlo algorithm proposed by Maggs and Levrel, with further improvement by two of us . This algorithm has a computational complexity of O( N ) and can naturally treat systems with spatially varying dielectric media.…”

Section: Theory and Modelmentioning

confidence: 99%

Adsorption of a Polyelectrolyte Chain at Dielectric Surfaces: Effects of Surface Charge Distribution and Relative Dielectric Permittivity

Wang,

Ginzburg,

Jiang

et al. 2023

Macromolecules

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The characteristics of a surface, such as surface charge distribution and permittivity, play significant roles in polyelectrolyte (PE) adsorption. However, systematic studies of these effects are rare in the literature. In this work, we employ a local lattice Monte Carlo algorithm to investigate the effects of dielectric contrast, charge fraction, and surface charge density on the adsorption behavior of a PE chain onto surfaces with different charge distributions. We consider three surface charge distributions: uniform (smeared), regular (periodic), and random. For the same total surface charge, the random charge distribution results in the strongest PE adsorption, while the uniform distribution shows the weakest. In the absence of dielectric contrast, the adsorption behaviors of a PE near the regularly charged surface are similar to those near the uniformly charged surface. In the presence of dielectric contrast, the image repulsion inhibits PE adsorption onto the uniformly charged surface. Surprisingly, surfaces with discrete charge distributions (regular and random) exhibit enhanced adsorption compared to that of the case with no image charge. In addition, the competition between image charge repulsion and electrostatic attraction from the surface results in nonmonotonic variation of the adsorbed amount with the PE charge fraction.

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Density functional theory for charged fluids

2018

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An improved density functional theory (DFT) for an inhomogeneous charged system (including electrolyte and/or polyelectrolyte) is proposed based on fundamental measure theory, thermodynamic perturbation theory and mean-spherical approximation. Our DFT combines the existing treatment of hard-sphere contributions using fundamental measure theory (FMT) with a new treatment of the electrostatic correlations for the non-bonded ions and chain connectivity that are approximated by employing a first-order Taylor expansion, with the reference fluid density determined using the technique from Gillespie et al. [D. Gillespie et al., J. Phys.: Condens. Matter, 2002, 14, 12129]. We show that the first-order Taylor expansion for the non-bonded electrostatic correlations yields numerically comparable results to the more involved second-order expansion. Furthermore, we find that the existing treatment of the chain connectivity correlation predicts a spurious layer-by-layer phase at moderately large Bjerrum lengths, which is avoided in our new treatment. These simplifications and improvements should significantly facilitate the implementation and reduce the computational cost.

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Improved local lattice Monte Carlo simulation for charged systems

Cited by 5 publications

References 28 publications

Functional Zwitterionic Polymers on Surface: Structures and Applications

Functional Zwitterionic Polymers on Surface: Structures and Applications

Adsorption of a Polyelectrolyte Chain at Dielectric Surfaces: Effects of Surface Charge Distribution and Relative Dielectric Permittivity

Density functional theory for charged fluids

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