相关论文: Effect of Chain Stiffness on the Structure of Sing…

Single-chain nanoparticles (SCNPs) are a new class of macromolecular objects, synthesized through purely intramolecular cross-linking of single polymer chains. We use a multi-scale hydrodynamics simulation approach to study, for the first…

Single-chain nanoparticles (SCNP) are a new class of bio and soft-matter polymeric objects in which a fraction of the monomers are able to form equivalently intra- or inter-polymer bonds. Here we numerically show that a fully-entropic…

Single-chain nanoparticles (SCNPs) are ultrasoft objects obtained through purely intramolecular cross-linking of single polymer chains. By means of computer simulations with implemented hydrodynamic interactions, we investigate for the…

By means of extensive simulations, we investigate concentrated solutions of globular single-chain nanoparticles (SCNPs), an emergent class of synthetic soft nano-objects. By increasing the concentration, the SCNPs show a reentrant behaviour…

By means of molecular dynamics simulations we investigate the formation of single-chain nanoparticles through intramolecular cross-linking of polymer chains, in the presence of their precursors acting as purely steric crowders in…

Synthetic copolymers and biopolymers, such as polypeptides and double-stranded DNA, often exhibit strong variations in bending stiffness along their contour, which can significantly impact conformational behavior at larger scales. To…

Nanoscale polymeric thin films are widely used in diverse applications such as energy devices, flexible electronics and biosensors, where a satisfactory mechanical performance is of vital importance to realize their full functionality. It…

Nanoscale and microscale confinement of biopolymers naturally occurs in cells and has been recently achieved in artificial structures designed for nanotechnological applications. Here, we present an extensive theoretical investigation of…

We study the influence of chain stiffness on droplet flow in a nano-channel, coated with semiflexible hydrophobic polymers by means of non-equilibrium molecular-dynamics simulations. The studied system is then a moving droplet in the slit…

Renewable and biodegradable plastics derived from soy protein isolate (SPI) offer a promising alternative to conventional petroleum-based plastics, particularly for film-grade bioplastics applications such as plastic bags. However, even…

Chain molecules play important roles in industry and in living cells. Our focus here is on distinct ways of modeling the stiffness inherent in a chain molecule. We consider three types of stiffnesses -- one yielding an energy penalty for…

By means of Langevin dynamics simulations, we investigate the gel formation of randomly functionalized polymers in solution, with the ability to form both intra- and intermolecular reversible bonds. Under highly dilute conditions, these…

We investigate the conformations of DNA-like stiff chains, characterized by contour length ($L$) and persistence length ($l_p$), in a variety of crowded environments containing mono disperse soft spherical (SS) and spherocylindrical (SC)…

Associative polymers are a class of polymers containing attractive stickers that can reversibly bind to each other. Their fully-bonded state gives rise, in dilute conditions, to a fluid phase of so-called single-chain nanoparticles (SCNPs).…

Co-assembly of inorganic nanoparticles (NPs) and nanostructured polymer matrix represents an intricate interplay of enthalpic or entropic forces. Particle size largely affects the phase behavior of the nanocomposite. Theoretical studies…

The mechanics of complex soft matter often cannot be understood in the classical physical frame of flexible polymers or rigid rods. The underlying constituents are semiflexible polymers, whose finite bending stiffness ($\kappa$) leads to…

We investigate the effects of chain flexibility on the self-assembly behavior of symmetric diblock copolymers (BCPs) when they are confined as a thin film between two surfaces. Employing worm-like chain (WLC) self-consistent field theory,…

We have used density functional perturbation theory to investigate the stiffness of interatomic bonds in small clusters of Si, Sn and Pb. As the number of atoms in a cluster is decreased, there is a marked shortening and stiffening of…

Electrically conducting polymers with mechanical adaptability are essential for flexible electronics, yet most suffer structural degradation under rapid deformation. In this study, multiscale coarse-grained (MSCG) simulations are used to…

Chain-like macromolecules in solution, whether biological or synthetic, transform from an extended conformation to a compact one when temperature or other system parameters change. This collapse transition is relevant in various phenomena,…