Search results for "Persistence length"

1978

Theoretical relations for the dependence of the z-average radius of gyration Rz as a function of the mass average molar mass Mw are derived for expanded coils, persistence coils with persistence of direction, persistence coils with persistence of direction and curvature, and for needles, all exhibiting a Schulz-distribution of their molar masses. These relations are applied to experimental data from light scattering of polystyrene in toluene and DNA-Na in aqueous NaCl-solution of 200 mol NaCl per m3 at room temperature. In the case of DNA it becomes evident that the double helix shows no important persistence of curvature and that the experimental data can be described adequately by a persi…

The smectic phase in semiflexible polymer materials: A large scale Molecular Dynamics study

2019

Abstract Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the monomeric units for several contour lengths that are taken smaller than the chain persistence length. The difficulties concerning the equilibration of such systems and the choice of appropriate ensemble (constant volume versus constant pressure, where all three linear dimensions of the simulation box can fluctuate independently) are carefully discussed. Using HOOMD-blue on graphics processing units, systems containing more than a million monomeri…

Semiflexible Polymers Interacting with Planar Surfaces: Weak versus Strong Adsorption

2020

Semiflexible polymers bound to planar substrates by a short-range surface potential are studied by Molecular Dynamics simulations to clarify the extent to which these chain molecules can be considered as strictly two-dimensional. Applying a coarse-grained bead-spring model, the chain length N and stiffness &kappa

Anomalous Fluctuations of Nematic Order in Solutions of Semiflexible Polymers

2016

The nematic ordering in semiflexible polymers with contour length $L$ exceeding their persistence length $\ell_p$ is described by a confinement of the polymers in a cylinder of radius $r_{eff}$ much larger than the radius $r_\rho$, expected from the respective concentration of the solution. Large scale Molecular Dynamics simulations combined with Density Functional Theory are used to locate the Isotropic-Nematic ($I-N$)-transition and to validate this cylindrical confinement. Anomalous fluctuations, due to chain deflections from neighboring chains in the nematic phase are proposed. Considering deflections as collective excitations in the nematically ordered phase of semiflexible polymers el…

Phase Transitions in Polymeric Systems

1995

The study of collective phenomena in polymeric systems is a particular challenge,because there occurs structure simultaneously on many length scales. Restricting attention to neutral flexible linear macromolecules, we disregard here interesting problems like polyelectrolytes, stiff chains or chains with stiff parts, branched chains and polymer networks, and all combinations thereof including e.g. liquid crystalline polymers, and treat only the simplest case. But already then there occurs structure from the scale of a covalent bond along the backbone of a chain (~ 1 A) over the scale of the persistence length (~ 10 A) to the coil gyration radius R g (~ 102 A), in the description of a single …

Linear Dimensions of Adsorbed Semiflexible Polymers: What can be learned about their persistence length?

2019

Conformations of partially or fully adsorbed semiflexible polymer chains are studied varying both contour length $L$, chain stiffness, $\ensuremath{\kappa}$, and the strength of the adsorption potential over a wide range. Molecular dynamics simulations show that partially adsorbed chains (with ``tails,'' surface attached ``trains,'' and ``loops'') are not described by the Kratky-Porod wormlike chain model. The crossover of the persistence length from its three-dimensional value (${\ensuremath{\ell}}_{p}$) to the enhanced value in two dimensions ($2{\ensuremath{\ell}}_{p}$) is analyzed, and excluded volume effects are identified for $L\ensuremath{\gg}{\ensuremath{\ell}}_{p}$. Consequences fo…

Dynamics of Dense Polymers: A Molecular Dynamics Approach

1988

The physics of polymeric materials[1, 2] is one of the most challenging problems in condensed matter physics today. It is a problem of great interest both from a fundamental viewpoint and for their various technical applications. In addition to theortical and experimental approaches, computer simulations[3–11] have played an important role in our present understanding of polymers. For static properties Monte Carlo methods have been widely used and give excellent results for static critical exponents. To investigate dynamic properties three different methods — Monte Carlo (MC)[3–7], molecular dynamics (MD)[8, 9] and Brownian dynamics methods[10] — have been used. Detailed microscopic dynamic…

Conformations, Transverse Fluctuations and Crossover Dynamics of a Semi-Flexible Chain in Two Dimensions

2014

We present a unified scaling description for the dynamics of monomers of a semiflexible chain under good solvent condition in the free draining limit. We consider both the cases where the contour length $L$ is comparable to the persistence length $\ell_p$ and the case $L\gg \ell_p$. Our theory captures the early time monomer dynamics of a stiff chain characterized by $t^{3/4}$ dependence for the mean square displacement(MSD) of the monomers, but predicts a first crossover to the Rouse regime of $t^{2\nu/{1+2\nu}}$ for $\tau_1 \sim \ell_p^3$, and a second crossover to the purely diffusive dynamics for the entire chain at $\tau_2 \sim L^{5/2}$. We confirm the predictions of this scaling descr…

Influence of polymer flexibility on nanoparticle dynamics in semidilute solutions

2018

The hierarchical structure and dynamics of polymer solutions control the transport of nanoparticles (NPs) through them. Here, we perform multi-particle collision dynamics simulations of solutions of semiflexible polymer chains with tunable persistence length lp to investigate the effect of chain stiffness on NP transport. The NPs exhibit two distinct dynamical regimes - subdiffusion on short time scales and diffusion on long time scales. The long-time NP diffusivities are compared with predictions from the Stokes-Einstein relation (SER), mode-coupling theory (MCT), and a recent polymer coupling theory (PCT). Increasing deviations from the SER as the polymer chains become more rigid (i.e. as…

Cylindrical polyelectrolyte-comb-surfactant complexes

2006

Abstract Quaternized polymer combs based on poly(2-vinylpyridine-macromonomers) and the surfactant sodium dodecylsulfate are employed in the synthesis of a novel cylindrical polyelectrolyte-comb-surfactant complex (PECSC). The complex formed has 1:1 stoichiometry with respect to the ratio of dodecylsulfate to pyridinium units. It is soluble in organic solvents such as 2-butanol or chloroform. Characterization of single particle properties of the complex in organic solution is possible and yields a radius of gyration of 〈Rg〉z = 78.4 nm, a hydrodynamic radius of 〈1/Rh〉z−1 = 51.4 nm and a cross-sectional radius of Rg,cross = 3.9 nm in chloroform. The characteristic ratio γ = 〈Rg〉z/〈1/Rh〉z−1 de…