Related papers: Polarizable polymer chain under external electric …
We study the impact of an external magnetic field on the long-range electron transport in quasi-one-dimensional materials, such as polypeptides, (semi-) conducting polymers and macromolecules, taking into account the electron-lattice…
The coil-globule transition of an energy polydisperse chain, a model heteropolymer system where the number of monomer species is as large as the total number of monomers, is studied by means of computer simulations. In this study, we…
Polymer chains undergoing a continuous adsorption-desorption transition are studied through extensive computer simulations. A three-dimensional self-avoiding walk lattice model of a polymer chain grafted onto a surface has been treated for…
All observations of photodegradation and self healing follow the predictions of the correlated chromophore domain model. [Ramini et.al. Polym. Chem., 2013, 4, 4948.] In the present work, we generalize the domain model to describe the…
We describe ferroelectric thin films with circular electrodes and develop a thermodynamic theory that explains previously mysterious experiments. It is found to be especially useful for restricted geometries such as microstructures for…
Ferroelectric materials can switch their polarization in response to an applied electric field. In this work, ferroelectricity at the single molecule level is proposed and investigated using density functional theory (DFT) calculations.…
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 solvents. The structure of a globule and its melting…
The collapse and swelling behavior of a generic homopolymer is studied using implicit-solvent, explicit-cosolvent Langevin dynamics computer simulations for varying interaction strengths. The systematic investigation reveals that polymer…
In organic field effect transistors (FETs), charges move near the surface of an organic semiconductor, at the interface with a dielectric. In the past, the nature of the microscopic motion of charge carriers -that determines the device…
In this work fluctuations in the electric field of surface plasmon polaritons undergoing random scattering on a rough metallic surface are considered. A rigorous closed form analytic expression is derived describing second order…
The conformational properties of a semi-flexible polymer chain, anchored at one end in a uniform force field, are studied in a simple two-dimensional model. Recursion relations are derived for the partition function and then iterated…
We explore the effect of Couette flow on knotted linear polymer chains with extensive Molecular Dynamics (MD) simulations. Hydrodynamic interactions are accounted for by means of Multi-Particle Collision Dynamics (MPCD). The polymer chain,…
We have analyzed the equilibrium response of chain molecules to stretching. For a homogeneous sequence of monomers, the induced transition from compact globule to extended coil below the $\theta$-temperature is predicted to be sharp. For…
We consider a stiff polymer chain in poor solvent and apply a force at one end of the chain. We find that by varying the stiffness parameter, polymer undergoes a transition from the globule state to the folded like state. The conformation…
Polymer fibers are currently exploited in tremendously important technologies. Their innovative properties are mainly determined by the behavior of the polymer macromolecules under the elongation induced by external mechanical or…
Motivated by recent experiments, we present a theoretical investigation of how the electro-osmotic flow occurring in a capillary is modified when its charged surfaces are coated by charged polymers. The theoretical treatment is based on a…
We analyze the structural behavior of a single polymer chain grafted to an attractive, flexible surface. Our model is composed of a coarse-grained bead-and-spring polymer and a tethered membrane. By means of extensive parallel tempering…
The pressure and temperature dependency of the electrical conductivity of poly(vinyl alcohol)/poly(vinyl pyrrolidone) (1/1, w/w) and poly(vinyl alcohol) and composites with dispersed nano-graphene platelets were studied. Above the critical…
We introduce a three-dimensional model for polyelectrolyte hydrogel filaments operating in a fluid environment under an electric field. The formulation builds on a morphoelastic framework for inextensible and unshearable rods, such that the…
Electronic structures and optical excitations in Moebius conjugated polymers are studied theoretically. Periodic and Moebius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking exciton effects into…