Abstract Suckerin in squid sucker ring teeth is a block‐copolymer peptide comprised of two repeating modules—the alanine and histidine‐rich M1 the glycine‐rich M2. self‐assemblies display excellent thermo‐plasticity pH‐responsive properties, along with high biocompatibility, biodegradability, sustainability. However, self‐assembly mechanism detailed role each module are still elusive, limiting capability applying manipulating such biomaterials. Here, dynamics modules minimalist...

In this paper, we used combined self-consistent-field and hybrid particle-field theory to explore the self-assembly behavior of diblock copolymer−nanoparticle mixtures confined between two concentric circular walls. The simulation reveals that structural frustration, loss conformational entropy copolymer, radii circles have great influence on morphologies system. We also discusss underlying mechanism controlling such a system in terms enthalpic interaction particles copolymers, steric...

Among the many two-dimensional materials, germanene and Janus MoSSe have received considerable attention due to their novel electrical optical properties. We anticipate that heterojunction formed by will exhibit exceptional properties immense potential for applications in optoelectronic devices. Here, germanene/MoSSe vertical heterojunctions (VHJs) been constructed stacking twisted bilayers, electronic properties, structural stability, interface characteristics are calculated applying...

The continuum self-consistent field theory (SCFT) is applied to the study of adsorption flexible polyelectrolyte (PE) onto surfaces two two-dimensional charged square objects with a constant electric strength immersed in weakly solution. dependences different chain conformations, that is, bridging, loop, tail, and train, particular, bridging conformation, on various system parameters (the charge fraction PE chains, surface density, object size, salt concentration, etc.) are investigated....

The response of strong polyelectrolyte (PE) brushes grafted on an electrode to electric fields generated by opposite surface charges the PE-grafted and a second parallel has been numerically investigated self-consistent field theory. influences grafting density, average charge fraction, salt concentration, mobile ion size variation brush height against applied voltage bias were investigated. In agreement with molecular dynamics simulation results, higher density requires larger magnitude...

A formalism is presented for performing quantitative phase-field simulations of single-phase solidification in binary alloys with nonlinear solidus and liquidus curves. It shown that, close to equilibrium, Gibbs free energy an alloy phase can be approximated by the function a dilute ideal alloy, modified effective temperature-dependent coefficients. This makes it possible exploit recent technique [A. Karma, Phys. Rev. Lett. 87, 115701 (2001)] model free-boundary kinetics having coexistence...

We study the dynamics and equilibrium profile shapes of contact lines for wetting in case a spatially inhomogeneous solid wall with stripe defects. Using phase-field model conserved dynamics, we first numerically determine line behavior defect varying width. For narrow defects, find that maximum distortion healing length are related to width, while wide they saturate constant values. This is quantitative agreement experimental data. In addition, examine shape between two defects as function...

The phase-separation dynamics of a ternary mixture (A, B and C) coupled with reversible chemical reaction between the two constituents A is presented. It demonstrated that free-energy functional form time-dependent-Ginzburg-Landau equation describing similar to composed block copolymer homopolymer. Our simulation study reveals for case equal forward backward rates, lamellar thickness scales rate constant as single power law λL∼Γ−0.22, regardless high or low regimes. This sheds insight unique...

A new type of in situ, remotely monitored magnetism-based sensor is presented that comprised an array magnetically soft, magnetostatically-coupled ferromagnetic thin-film elements or particles combined with a chemically responsive material swells shrinks response to the analyte interest. As changes size distance between changes, altering inter-element magnetostatic coupling. This turn coercive force sensor, amplitude voltage spikes detected nearby pick-up coils upon magnetization reversal...

We employ self-consistent-field and density-functional theories to simulate the phase behaviors of diblock copolymer-nanoparticle mixtures confined in a two-dimensional circular pore. By varying block ratio, size pore, particle concentration, rich structures are discovered. It is shown that structural frustration, loss conformational entropy polymer chains under confinement, curvature steric packing effect particles play important roles determining morphologies nanocomposites confinement....

In this paper, the phase separation of A, B, and C ternary mixtures coupled with chemical reaction A + B is investigated numerically on basis modified time-dependent Ginzburg−Landau (TDGL) equation. The simulation results showed that, depending rate constant compatibility between components, very complicated patterns could be obtained. It found that when poor has good A/B, in early stage evolution, pushes to interface A- B-rich domains. However, are compatible while A/B incompatible, C-rich...

The self-consistent field theory (SCFT) is applied to the microphase separation of concentrated solutions weakly charged polyelectrolytes. generalized Poisson–Boltzmann equation describing electrostatic interactions at mean-field level numerically solved by a full multigrid algorithm, which enables one solve SCFT equations polyelectrolyte systems in real space as efficient neutral polymer systems. To demonstrate power real-space numerical scheme, we consider diblock copolyelectrolyte...

The self-consistent field theory (SCFT) is employed to numerically study the response of weak polybase type polymer chains grafted on a sphere electric fields generated by uniform positive or negative charges grafting substrate in planar polyelectrolyte brush limit. Also effect curvature height brushes absence surface investigated. numerical reveals interesting and nontrivial dependence radius substrate. Consistent with experimental results, parameter range charge density examined, found be...

In this paper, computer simulation results of phase separation dynamics ternary mixture (A, B, and C) coupled with an interfacial chemical reaction A + BC in two-dimension are presented. The effect reduction free energy due to the presence species C along interface is taken into consideration our study. case fixed domain size, it shown simulations that for both reversible irreversible reactions generation not affected by rate constants, a diffusion-controlled process. Also, reveals...

The continuum self-consistent field (SCF) theory is applied to the study of adsorption flexible polyelectrolytes (PEs) onto surfaces two parallel and infinitely long charged columns, taking into account short-range monomer-surface non-Coulombic interaction. Due complex interplay between electrostatic surface interactions, very interesting PE behaviors in terms degree charge compensation bridging chain conformation are found from numerical solution SCF equations. screening-enhanced salt...

The adsorption of flexible polyelectrolyte (PE) with the smeared charge distribution onto an oppositely charged sphere immersed in a PE solution is studied numerically continuum self-consistent field theory. power law scaling relationships between boundary layer thickness and surface density fraction chains revealed study are good agreement existing analytical result. curvature effect on degree compensation total amount charges adsorbed over examined, clear understanding it based dependences...

The adsorption of flexible polyelectrolytes (PEs) with the annealed charge distribution onto an oppositely charged sphere immersed in a PE solution is studied numerically continuum self-consistent field theory. numerical study reveals interesting scaling relationships between boundary layer thickness and surface density as well degree ionization monomers chains bulk solution. dependences compensation total amount charges on adsorbed over upon various system parameters are investigated. In...

We study how paper microstructure heterogeneity affects the electrostatic field acting on toner particles during xerographic printing. use an efficient multigrid Poisson solver to simulate fields. The dielectric distribution of is obtained either analytically or input numerically using a recently developed 3D fibre network model paper. Simulations are used elucidate relative importance surface, filler and porosity variations in establishing spatial field. It found that only long wavelength...

Using Langevin dynamics simulations, the response of neutral polymer brushes with charged terminal monomers to external electric fields has been investigated. The field is equivalent generated by opposite surface charges on two parallel electrodes. effects charge valence structure double layers and overall balance near electrodes were examined. density distributions obtained from total normal was calculated numerically solving Poisson equation. Under fields, across highly non-uniform in...

Langevin dynamics (LD) simulations have been performed to study the conformations and stratification of grafted three-arm polyelectrolyte (PE) stars in response external electric fields. The chains with neutral stems fully charged branches were immersed a salt-free solution sandwiched between grafting electrode second oppositely electrode. branching points neutral-stem PE brushes at low densities exhibit bimodal distribution normal With increasing density, molecular brush layer become more...

The modified dipolar Poisson–Boltzmann (MDPB) equation, where the electrostatics of interactions solvent molecules and also finite size effects ions are explicitly taken into account on a mean-field level, is studied numerically for two-plate system with oppositely charged surfaces. MDPB equation solved numerically, using nonlinear Multigrid method, one-dimensional volume meshes. For high enough surface charge density, numerical results reveal that effective dielectric constant decreases...