相关论文: Polyelectrolyte-surfactant complex: phases of self…
To elucidate the role of fluoroethylene carbonate (FEC) as an additive in the standard carbonate-based electrolyte for Li-ion batteries, the solid electrolyte interphase (SEI) formed during electrochemical cycling on silicon anodes was…
We use first principles methods to study static and dynamical mechanical properties of the ferroelectric polymer Poly(vinylidene fluoride) (PVDF) and its copolymer with trifluoro ethylene (TrFE). We use density functional theory [within the…
The structure of polyelectrolytes is highly sensitive to small changes in the interactions between its monomers. In particular, interactions mediated by counterions play a significant role, and are affected by both specific molecular…
We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte-Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential…
Electropolymerization plays a critical role in the electrochemical systems. In this chapter, we address such role within the context of interplay between kinetics and energetics. The trains of chin radical reactions leads to the formation…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
We present simulations on charged polymers in poor solvent. First we investigate in detail the dilute concentration range with and without imposed extension constraints. The resulting necklace polymer conformations are analyzed in detail.…
Identifying and removing microplastics (MPs) from the environment is a global challenge. This study explores how the colloidal fraction of common MPs behave at aqueous interfaces of liquid crystal (LC) films. We observed polyethylene (PE)…
We suggest to augment standard isoelectronic focusing for separation of proteins in a gradient of pH by a similar focusing in the presence of a strongly charged polyelectrolyte (PE). Proteins which have the same isoelectric point but…
We apply extensive Molecular Dynamics simulations and analytical considerations in order to study the conformations and the effective interactions between weakly charged, flexible polyelectrolyte chains in salt-free conditions. We focus on…
By employing large-scale molecular dynamics simulations of atomistically resolved oligoelectrolytes in aqueous solutions, we study in detail the first four layer-by-layer deposition cycles of an oligoelectrolyte multilayer made of…
Experiments using the Surface Force Apparatus (SFA) have found anomalously long ranged charge-charge underscreening in concentrated salt solutions. Meanwhile, theory and simulations have suggested ion clustering to be the possible origin of…
Hydrophobic polyelectrolytes have been predicted to adopt an unique pearl-necklace conformation in aqueous solvents. We present in this Letter an attempt to characterise quantitatively this conformation with a focus on $D_p$, the pearl…
Aggregation of stiff polyelectrolytes in solution and angle- and distance-dependent potential of mean force between two like-charged rods are studied in the presence of 3-valent salt using molecular dynamics simulations. In the bulk…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
Aggregation and other interactions are suppressed for a biological semiflexible polyelectrolyte, hyaluronan (HA), when it is embedded in a mixture with another negatively charged and flexible polyelectrolyte chain, sodium polystyrene…
When polyelectrolyte-neutral block copolymers are mixed in aqueous solutions with oppositely charged species, stable complexes are found to form spontaneously. The mechanism is based on electrostatics, and on the compensation between the…
The charge of a polyelectrolyte (PE) controls myriads of phenomena in biology, biotechnology, and materials science, but still remains elusive from an understanding. Considering the adsorption of counterions on an isolated PE chain, an…
We study theoretically using scaling arguments the behavior of polyelectrolyte gels in poor solvents. Following the classical picture of Katchalsky, our approach is based on single chain elasticity but it accounts for the recently proposed…
Poly(ethylene oxide)-$\textit{b}$-poly(butylmethacrylate) (PEO-$\textit{b}$-PBMA) copolymers have recently been identified as excellent building blocks for the synthesis of hierarchical nanoporous materials. Nevertheless, while experiments…