Search results for "Persistence length"
showing 10 items of 54 documents
Semiflexible macromolecules in quasi-one-dimensional confinement: Discrete versus continuous bond angles
2015
The conformations of semiflexible polymers in two dimensions confined in a strip of width D are studied by computer simulations, investigating two different models for the mechanism by which chain stiffness is realized. One model (studied by molecular dynamics) is a bead-spring model in the continuum, where stiffness is controlled by a bond angle potential allowing for arbitrary bond angles. The other model (studied by Monte Carlo) is a self-avoiding walk chain on the square lattice, where only discrete bond angles (0° and ±90°) are possible, and the bond angle potential then controls the density of kinks along the chain contour. The first model is a crude description of DNA-like biopolymer…
Nematic order in solutions of semiflexible polymers: Hairpins, elastic constants, and the nematic-smectic transition
2018
Coarse-grained models of lyotropic solutions of semiflexible polymers are studied by both molecular dynamics simulations and density functional theory calculations, using an implicit solvent bead-spring model with a bond-angle potential. We systematically vary the monomer density, persistence length, and contour length over a wide range and explore the full range from the isotropic-nematic transition to the nematic-smectic transition. In the nematic regime, we span the entire regime from rigid-rod like polymers to thin wormlike chains, confined in effective straight tubes caused by the collective nematic effective ordering field. We show that the distribution of bond angles relative to the …
Semiflexible Macromolecules with Discrete Bond Angles Confined in Nanoslits: A Monte Carlo Test of Scaling Concepts
2013
Single semiflexible polymer chains confined in a planar slit geometry between parallel nonadsorbing repulsive walls a distance D apart are studied by Monte Carlo simulations of a lattice model, for the case of good solvent conditions. The polymers are modeled as self-avoiding walks on the simple cubic lattice, where every 90° kink requires a bending energy eb. For small qb = exp(−eb/kBT) the model has a large persistence length lp (given by lp ≈ 1/(4qb) in the bulk three-dimensional dilute solution, in units of the lattice spacing). Unlike the popular Kratky–Porod model of worm-like chains, this model takes both excluded volume into account and approximates the fact that bond angles between…
Impact of compatible solutes on the mechanical properties of fibronectin: a single molecule analysis
2003
The influence of ectoine and sarcosine on the mechanical properties of surface bound fibronectin has been investigated by means of force microscopy. Single molecule stretching experiments of fibronectin molecules reveal that ectoine and sarcosine increase the tendency of the polypeptide to coil, thus decreasing its apparent persistence length. This behavior can be explained by means of the preferential exclusion model implying that the osmolytes are expelled from the protein surface due to the increase in chemical potential of the denatured, i.e. stretched, state forcing the protein into a more compact structure. Detailed analysis of the unfolding forces, which are extracted from the succes…
Force Measurements on Myelin Basic Protein Adsorbed to Mica and Lipid Bilayer Surfaces Done with the Atomic Force Microscope
1999
The mechanical and adhesion properties of myelin basic protein (MBP) are important for its function, namely the compaction of the myelin sheath. To get more information about these properties we used atomic force microscopy to study tip-sample interaction of mica and mixed dioleoylphosphatidylserine (DOPS) (20%)/egg phosphatidylcholine (EPC) (80%) lipid bilayer surfaces in the absence and presence of bovine MBP. On mica or DOPS/EPC bilayers a short-range repulsive force (decay length 1.0-1.3 nm) was observed during the approach. The presence of MBP always led to an attractive force between tip and sample. When retracting the tip again, force curves on mica and on lipid layers were different…
Semiflexible polymer brushes and the brush-mushroom crossover.
2015
Semiflexible polymers end-grafted to a repulsive planar substrate under good solvent conditions are studied by scaling arguments, computer simulations, and self-consistent field theory. Varying the chain length N, persistence length lp, and grafting density σg, the chain linear dimensions and distribution functions of all monomers and of the free chain ends are studied. Particular attention is paid to the limit of very small σg, where the grafted chains behave as "mushrooms" no longer interacting with each other. Unlike a flexible mushroom, which has a self-similar structure from the size (a) of an effective monomer up to the mushroom height (h/a ∝ N(v), ν ≈ 3/5), a semiflexible mushroom (l…
How does stiffness of polymer chains affect their adsorption transition?
2020
The adsorption transition and the structure of semiflexible adsorbed macromolecules are studied by a molecular dynamics simulation of a coarse-grained, bead-spring type model. Varying chain length N and stiffness κ (which is proportional to the persistence length lp in d = 3 dimensions) as well as the strength ϵwall of the adsorption potential, the adsorbed monomer fraction, orientational bond order parameter, and chain linear dimensions are studied. In the simulations, excluded volume interactions normally are included but can be “switched off,” and thus, the influence of excluded volume (leading to deviations from predictions of the wormlike chain model) can be identified. It is shown tha…
Chiral polyisocyanates, a special class of helical polymers
2001
Abstract Polyisocyanates (nylon 1) offer a lot of fascinating properties due to their dynamic helical conformation, which gives rise to orientational phenomena (large persistence length) or chiral amplification. This paper summarizes new results on polyisocyanates that appeared after the review by Bur and Fetters [Chem Rev 76 (1976) 727]. It starts with an overview of new synthetic methods, and then describes chiral polyisocyanates, their properties and the theoretical concepts developed to understand the experimental findings. Thereafter concentrated solutions (gels and LC phases) as well as photochromic polyisocyanates are discussed in detail. Finally, solid phase composite materials from…
The Electrostatic Expansion of Linear Polyelectrolytes: Effects of Gegenions, Co-ions, and Hydrophobicity
1997
The molar mass and ionic strength dependence of the dimensions of hydrophobically modified poly(vinylpyridinium) cations are demonstrated to be almost perfectly described by a theoretical expression derived on the basis of only excluded volume considerations. Generally, the effective charge density of the polyions decreases significantly with increasing hydrophobicity and with increasing polarizability of the gegenions. Unexpectedly, the intrinsic excluded volume effect which becomes dominating at high ionic strength not only depends on the hydrophobicity of the polyion but also significantly increases with decreasing polarizability of the gegenions (i.e., if the iodide gegenions are replac…
Bending or buckling: Compression-induced phase transition in a semi-flexible polymer brush
2013
Molecular-dynamics simulations are presented for systems of densely grafted semiflexible macromolecules grafted to a planar non-adsorbing substrate, studying the case where the persistence length of the polymers is of the same order as their contour length so that the polymer brush may exhibit nematic order. We focus our attention on the case where the first bond must orient perpendicularly to the substrate (so the structure resembles a "Fakir's bed" for short chains and a "polymer bristle" for longer chains). When such layers are exposed to uniform compression, the pressure vs. distance relationship exhibits two stages: i) for very small compression the chains exhibit "buckling" yet mainta…