Investigation of Polymer Chain Diffusion Behavior in Thin Slits Formed by Patch-Patterned Surfaces: Influence of Patch Properties.

The diffusion dynamics of polymer chains within a narrow slit formed by two patch-patterned surfaces is investigated utilizing Langevin dynamics simulations. These surfaces feature periodically arranged attractive patches of size and period , with a staggered configuration of (0.5, 0.

Langevin dynamics simulations for the critical adsorption of end-grafted active polymers.

The critical adsorption of end-grafted active polymer chains on an attractive surface is studied using Langevin dynamics simulations. The active polymers are composed of an active Langevin particle located at the head and a sequential passive chain. Results show that the active force exerted by the active head pulls the active polymer away from the surface.

Translocation of two-dimensional active polymers through nanopores using Langevin dynamics simulations.

The translocation of polymers through nanopores is a complex process influenced by various factors. In this study, the translocation behavior of a two-dimensional active polymer chain, comprised of a head active Brownian particle (ABP) and a tail passive polymer chain, through a nanopore is studied using Langevin dynamics simulations. Results show that the effect of the self-propulsion force of the ABP on the translocation differs significantly from the driving force inside the pore for traditional polymer translocations.

Na-Mg ion effects on conformation and translocation dynamics of single-stranded RNA: Cooperation and competition.

The nanopore-based translocation of a single-stranded RNA (ssRNA) in mixed salt solution has garnered increasing interest for its biological and technological significance. However, it is challenging to comprehensively understand the effects of the mixed ion species on the translocation dynamics due to their cooperation and competition, which can be directly reflected by the ion screening and neutralizing effects, respectively. In this study, Langevin dynamics simulation is employed to investigate the properties of ssRNA conformation and translocation in mixed Na-Mg ion environments.

Adsorption of active polymers on attractive nanoparticles.

The adsorption of active polymers on an attractive nanoparticle (NP) is studied using Langevin dynamics simulations. The active polymers consist of an active Brownian particle (ABP) at the head and a subsequent passive polymer chain. The ABP experiences an active force of magnitude .

Simulation study on the effect of polydisperse nanoparticles on polymer diffusion in crowded environments.

The diffusion of polymer chains in a crowded environment with large and small immobile, attractive nanoparticles (NPs) is studied using Langevin dynamics simulations. For orderly distributed NPs on the simple cubic lattice, our results show that the diffusion of polymer chains is dependent on the NP-NP distance or lattice distance . At low where NPs are placed closely, subdiffusion occurs at a sufficiently high polydispersity of NPs, PD.

Simulation Study on the Mechanism of Intermediate Subdiffusion of Diffusive Particles in Crowded Systems.

The intermediate subdiffusion of diffusive particles in crowded systems is studied for two model systems: the continuous time random walk (CTRW) model and the obstruction-binding model. For the CTRW model with an arbitrarily given longest waiting time τ, we find that the diffusive particle exhibits subdiffusion below τ and recovers normal diffusion above τ. For the obstruction-binding model with randomly distributed attractive obstacles, the diffusion of the diffusive particle is dependent on the binding energy and the density of obstacles.

Height-Switching Dynamics of Mixed Polymer Brushes with Polymers of Different Stiffnesses.

Mixed brushes consisting of flexible and semiflexible polymers of the same chain length exhibit a height-switching phenomenon because of rigidity-dependent critical adsorption [Yang et al. 2020, 53, 7369]. Semiflexible polymers stand higher at weak surface attraction (high temperature), but they close to the attractive surface at strong attraction (low temperature).

Dynamics of a two-dimensional active polymer chain with a rotation-restricted active head.

The dynamics of a two-dimensional active polymer composed of an active Brownian particle (ABP) at the head and a passive polymer chain is investigated using Langevin dynamics simulation. The ABP experiences a self-propulsion force and a resistance torque as the passive polymer chain is bonded to the edge of the ABP. restricts the rotation of the ABP, and thus the dynamics of the ABP and that of the whole active polymer are influenced significantly.

A simulation study on the subdiffusion of polymer chains in crowded environments containing nanoparticles.

Polymer chains in crowded environments often show subdiffusive behavior. We adopt molecular dynamics simulations to study the conditions for the subdiffusion of polymer chains in crowded environments containing randomly distributed, immobile, attractive nanoparticles (NPs). The attraction is strong enough to adsorb polymer chains on NPs.

A simulation study on the effect of nanoparticle size on the glass transition temperature of polymer nanocomposites.

The effect of the size of nanoparticles, , on the glass transition temperature, , of polymer nanocomposites is studied by using molecular dynamics simulations. The variation of with shows two distinct behaviours for polymer nanocomposites at low and high volume fractions of nanoparticles (). At a low , decays almost exponentially with , whereas at a high shows a complex behaviour: it initially increases and then decreases with increasing .

A novel shift in the glass transition temperature of polymer nanocomposites: a molecular dynamics simulation study.

The effect of the loading of nanoparticles on the glass transition temperature, Tg, of polymer nanocomposites is studied by using molecular dynamics simulations. Tg is estimated from the variation of system volume with temperature and the temperature-dependent diffusion of the polymer described by the Vogel-Fulcher-Tammann law. The estimated values of Tg from the two methods are consistent with each other.

Translocation of a looped polymer threading through a nanopore.

Recent experiments reported that the complicated translocation dynamics of a looped DNA chain through a nanopore can be detected by ionic current blockade profiles. Inspired by the experimental results, we systematically study the translocation dynamics of a looped polymer, formed by three building blocks of a loop in the middle and two tails of the same length connected with the loop, by using Langevin dynamics simulations. Based on two entering modes (tail-leading and loop-leading) and three translocation orders (loop-tail-tail, tail-loop-tail, and tail-tail-loop), the translocation of the looped polymer is classified into six translocation pathways, corresponding to different current blockade profiles.

Simulation study on the critical adsorption and diffusion of polymer chains on heterogeneous surfaces with random adsorption sites.

The critical adsorption and diffusion of a linear polymer chain on a heterogeneous surface with randomly distributed adsorption sites are studied using dynamic Monte Carlo simulations. Results show that the critical fraction of the adsorption sites at which critical adsorption takes place decreases exponentially with the increasing polymer-surface attraction strength and, at the same time, decreases with the increasing intra-polymer attraction strength. For adsorbed polymers with large intra-polymer attraction strength, we also find an adsorption-induced structural transition from a three-dimensional compact globule to a two-dimensional compacted pancake with an increasing fraction of adsorption sites.

Study on the interfacial properties of polymers around a nanoparticle.

The interfacial properties of polymer chains on spherical nanoparticles are investigated using off-lattice Monte Carlo simulations. Results show that the number of adsorbed monomers increases whereas the number of adsorbed polymers decreases with increasing the polymer-nanoparticle interaction strength. The interfacial layer thickness is independent of the nanoparticle size and chain length.

Diffusivity and glass transition of polymer chains in polymer nanocomposites.

The diffusivity and glass transition of polymer chains in polymer nanocomposites are studied by using dynamic Monte Carlo simulation. Nanoparticles are modeled as immobile and distributed in a cubic lattice in the system. The diffusion coefficient D of polymer chains is reduced, while the glass transition temperature Tg is increased by nanoparticles.

Simulation study on the migration of diblock copolymers in periodically patterned slits.

The forced migration of diblock copolymers (AB) in periodically patterned slits was investigated by using Langevin dynamics simulation. The lower surface of the slit consists of stripe α and stripe β distributed in alternating sequence, while the upper one is formed only by stripe β. The interaction between block A and stripe α is strongly attractive, while all other interactions are purely repulsive.

Bioinspired Shear-Flow-Driven Layer-by-Layer in Situ Self-Assembly.

Layer-by-layer (LbL) assembly is widely applied as a coating technique for the nanoscale control of architecture and related properties. However, its translational applications are limited by the time-consuming and laborious nature of the process. Inspired by the blood-clotting process, herein, we develop a shear-flow-driven LbL (SF-LbL) self-assembly approach that accelerates the adsorption rate of macromolecules by mechanically configuring the polymer chain via a coil-stretch transition, which effectively simplifies and speeds the diffusion-controlled assembly process.

Trapped and non-trapped polymer translocations through a spherical pore.

The polymer translocation through a spherical pore is studied using the Langevin dynamics simulation. The translocation events are classified into two types: one is the trapped translocation in which the entire polymer is trapped in the pore and the other is the non-trapped translocation where the pore cannot hold the whole polymer. We find that the trapped translocation is favored at large spheres and small external voltages.

Simulation study on the translocation of polyelectrolyte through conical nanopores.

Experiments have suggested that the conical nanopore may be a reasonable sensor for the biopolymer analysis as it can provide high-resolution current signal. In this paper, we use Langevin dynamics simulation to study the translocation of charged polymer (polyelectrolyte) through three different conical nanopores, a single-conical nanopore with large entry and small exit (pore I), a single-conical nanopore with small entry and large exit (pore II), and a double-conical nanopore with the tip (narrowest place) at the middle (pore III). Simulation shows that the detailed translocation behaviors are of pore structure dependence.

Monte Carlo simulation on the dynamics of a semi-flexible polymer in the presence of nanoparticles.

The dynamics of a semi-flexible polymer chain in the presence of periodically distributed nanoparticles is simulated by using off-lattice Monte Carlo simulations. For repulsive or weak attractive nanoparticles, the dynamics are slowed down monotonically by increasing the chain stiffness k or decreasing the inter-particle distance d. For strong attractive nanoparticles, however, the dynamics show nonmonotonic behaviors with k and d.

Theoretical study on the polymer translocation into an attractive sphere.

We report a non-sampling model, combining the blob method with the standard lattice-based approximation, to calculate the free energy for the polymer translocation into an attractive sphere (i.e., spherical confined trans side) through a small pore.

A study on the diffusivity of polymers in crowded environments with periodically distributed nanoparticles.

The effect of nanoparticles (NPs) on the diffusivity of polymers in crowded environments is complicated. We study the diffusivity of polymers in the environment with periodically distributed immobile NPs by using off-lattice Monte Carlo simulations. Results show that the diffusion coefficient D of polymers at low temperature is dependent on the inter-particle distance d and polymer length N or end-to-end distance of polymers in dilute solution R.