97 citations · 565 across the 24 of their papers we have counts for
26 papers
Microphase Separation and Ionic Aggregation in Oppositely Charged End-Functionalized Polymer Blends
Chao Duan, Zhen-Gang Wang
We study the phase behavior of binary blends of polymers with oppositely charged termini using an ion-correlation-augmented self-consistent field theory (IC-SCFT). Under the low di…
Explicit Solvents Reverse Temperature Dependence of Phase Behavior in Charged Fluids
Pierre J. Walker, Zhen-Gang Wang
In most theories of electrolyte and polyelectrolyte solutions, the solvent is treated implicitly as a dielectric continuum. While this approximation has enabled major advances, it…
How Topology Shapes the Phase Behavior of Polyelectrolytes
David Beyer, Pierre J. Walker, Lena Tarrach +2
We develop a topology-specific theory of polyelectrolyte coacervation using the random phase approximation and apply it to both simple and complex coacervation. Our results for sta…
End-Functionalized Ions Promote Stability of Highly Frustrated Phases in Diblock Copolymers
Chao Duan, Zhen-Gang Wang
Block copolymers self-assemble into ordered nanostructures whose geometry is governed by a competition between interfacial energy and chain conformational entropy. While this compe…
Stockmayer Fluid with a Shifted Dipole: Bulk Behavior
Pierre J. Walker, Ananya Venkatachalam, Samuel Varner +2
Shifting the point dipole from the center of a Stockmayer particle is a simple geometric modification that has been explored previously, yet its implications for liquid structure,…
Mechanisms of Chain Exchange in Diblock Copolymer Micelles
Samuel Varner, Marcus Müller, Alejandro Gallegos +3
We investigate the mechanism of chain exchange in diblock copolymer micelles using two distinct yet complementary simulation techniques. First, enhanced sampling method is combined…
Stockmayer Fluid with a Shifted Dipole: Interfacial Behavior
Samuel Varner, Pierre J. Walker, Ananya Venkatachalam +2
We investigate the properties of the liquid-vapor interface in the shifted Stockmayer fluid using molecular dynamics simulations in the canonical ensemble. We study the role of the…
Hydrodynamics in Semidilute Polyelectrolyte Solutions and Complex Coacervates
Shensheng Chen, Zhen-Gang Wang
It is generally assumed that hydrodynamics in dense polyelectrolyte (PE) solutions, such as semidilute PE solutions and PE complex coacervates, is heavily screened and inconsequent…
Image charge effects under metal and dieletric boundary conditions
Tingtao Zhou, Dorian Bruch, Zhen-Gang Wang
Image charge effect is a fundamental problem in electrostatics. However, a proper treatment at the continuum level for many-ion systems, such as electrolyte solutions or ionic liqu…
GCMe: Efficient implementation of the Gaussian core model with smeared electrostatic interactions for molecular dynamics simulations of soft matter systems
Benjamin Bobin Ye, Shensheng Chen, Zhen-Gang Wang
In recent years, molecular dynamics (MD) simulations have emerged as a pivotal tool for understanding the structure, dynamics, and phase behavior in charged soft matter systems. To…
Ion Conductivity in Salt-Doped Polymers: Combined Effects of Temperature and Salt Concentration
Alexandros J. Tsamopoulos, Zhen-Gang Wang
We construct a coarse-grained molecular dynamics model based on poly(ethylene oxide) and lithium bis-(trifluoromethane)sulfonimide salt to examine the combined effects of temperatu…
Adsorption isotherm and mechanism of binding to polyelectrolyte
Sriteja Mantha, Alec Glisman, Decai Yu +3
Polyelectrolytes, such as polyacrylic acid (PAA), can effectively mitigate scale formation. Despite their success as antiscalants, the underlying mechanism of $\m…
Multi-valent Ion Mediated Polyelectrolyte Association and Structure
Alec Glisman, Sriteja Mantha, Decai Yu +3
Polyelectrolytes are commonly used to chelate multi-valent ions in aqueous solutions, playing a critical role in water softening and the prevention of mineralization. At sufficient…
Charge Asymmetry Suppresses Coarsening Dynamics in Polyelectrolyte Complex Coacervation
Shensheng Chen, Zhen-Gang Wang
Mixing solutions of oppositely charged macromolecules can result in liquid-liquid phase separation into a polymer-rich coacervate phase and a polymer-poor supernatant phase. Here w…
Topological Forces in a Model System for Reptation Dynamics
Ahmad K. Omar, Yuyuan Lu, Lijia An +1
We construct a micromechanical version of an early model for topologically constrained polymers -- a 2D chain amongst point-like uncrossable obstacles -- which allows us to explici…
Microscopic Origins of the Swim Pressure and the Anomalous Surface Tension of Active Matter
Ahmad K. Omar, Zhen-Gang Wang, John F. Brady
The unique pressure exerted by active particles -- the "swim" pressure -- has proven to be a useful quantity in explaining many of the seemingly confounding behaviors of active par…
Swimming to Stability: Structural and Dynamical Control via Active Doping
Ahmad K. Omar, Yanze Wu, Zhen-Gang Wang +1
External fields can decidedly alter the free energy landscape of soft materials and can be exploited as a powerful tool for the assembly of targeted nanostructures and colloidal ma…
Monte Carlo simulation of electrostatic interactions in inhomogeneous dielectric media: Correct sampling for the local lattice simulation algorithm
Xiaozheng Duan, Issei Nakamura, Zhen-Gang Wang
We present a lattice Monte Carlo algorithm based on the one originally proposed by Maggs and Rossetto for simulating electrostatic interactions in inhomogeneous dielectric media. T…
Electrostatic Correlations and the Polyelectrolyte Self Energy
Kevin Shen, Zhen-Gang Wang
We address the effects of chain connectivity on electrostatic fluctuations in polyelectrolyte solutions using a field-theoretic, renormalized Gaussian fluctuation (RGF) theory. As…
Inhomogeneous screening near a dielectric interface
Rui Wang, Zhen-Gang Wang
Screening is one of the most important concepts in the study of charged systems. Near a dielectric interface, the ion distribution in a salt solution can be highly nonuniform. Here…
On the theoretical description of weakly charged surfaces
Rui Wang, Zhen-Gang Wang
It is widely accepted that the Poisson-Boltzmann (PB) theory provides a valid description for charged surfaces in the so-called weak coupling limit. Here, we show that the image ch…
An efficient dissipative particle dynamics-based algorithm for simulating electrolyte solutions
Stefan Medina, Jiajia Zhou, Zhen-Gang Wang +1
We propose an efficient simulation algorithm based on the dissipative particle dynamics (DPD) method for studying electrohydrodynamic phenomena in electrolyte fluids. The fluid flo…
Theory of Polymer Chains in Poor Solvent: Single-Chain Structure, Solution Thermodynamics and Theta Point
Rui Wang, Zhen-Gang Wang
Using the language of the Flory chi parameter, we develop a theory that unifies the treatment of the single-chain structure and the solution thermodynamics of polymers in poor solv…
Continuous Self Energy of Ions at the Dielectric Interface
Rui Wang, Zhen-Gang Wang
We present a simple, unified theory for the self-energy of an ion near a dielectric interface. Our theory accounts for both the short-range (solvation) and long-range (image force)…