Search results for "persistence"

Understanding the Multiple Length Scales Describing the Structure of Bottle-brush Polymers by Monte Carlo Simulation Methods

2011

Bottle-brush polymers contain a long flexible macromolecule as a backbone to which flexible side chains are grafted. Through the choice of the grafting density and the length of the side chains the local stiffness of this cylindrical molecular brush can be controlled, but a quantitative understanding of these phenomena is lacking. Monte Carlo simulation results are presented and discussed which address this issue, extractingmesoscopic length scales (such as the cross-sectional radius, persistence length, and contour length of these objects). Large-scale simulations of the bond fluctuation model are combined with simulations of the simple selfavoiding walk (SAW) model with flexibility contro…

Conformations and orientational ordering of semiflexible polymers in spherical confinement.

2017

Semiflexible polymers in lyotropic solution confined inside spherical nanoscopic “containers” with repulsive walls are studied by molecular dynamics simulations and density functional theory, as a first step to model confinement effects on stiff polymers inside of miniemulsions, vesicles, and cells. It is shown that the depletion effects caused by the monomer-wall repulsion depend distinctly on the radius R of the sphere. Further, nontrivial orientational effects occur when R, the persistence length ℓp, and the contour length L of the polymers are of similar magnitude. At intermediate densities, a “shell” of wall-attached chains is forming, such that the monomers belonging to those chains a…

Monte Carlo Simulations of Semi-Flexible Polymers

2005

We present Monte Carlo simulations on the phase behavior of semiflexible macromolecules. For a single chain this question is of biophysical interest given the fact that long and stiff DNA chains are typically folded up into very tight compartments. So one can ask the question how the state diagram of a semiflexible chain differs from the coilglobule behavior of a flexible macromolecule. Another effect connected with rigidity of the chains is their tendency to aggregate and form nematically ordered structures. As a consequence one has two competing phase transitions: a gas-liquid and an isotropic-nematic transition potentially giving rise to a complicated phase diagram.

Persistence Length of Cylindrical Brush Molecules Measured by Atomic Force Microscopy

2006

Mechanical properties of single cylindrical polymer brushes with polyisopropylacrylamide (PNIPAM) side chains deposited on mica were probed by atomic force microscopy. Visualization and stretching of individual molecules in aqueous solution clearly reveal the semiflexible nature of the cylindrical macromolecules. Imaging of the brushes on mica and inferring lp from a 〈R2〉 vs L plot results in an average persistence length of lp = 29 ± 3 nm, assuming the chains adopt their equilibrium conformation on the surface. Stretching experiments suggest that an exact determination of the persistence length using force extension curves is impeded by the contribution of the side-chain elasticity. Modeli…

Ejection of a Polymer Chain from a Nanopore: Theory and Computer Experiment

2010

We consider the ejection dynamics of a flexible polymer chain out of confined environment. This situation arises in different physical contexts, including a flexible synthetic polymer partially confined in a nanopore and a viral genome partially ejected from its capsid. We describe the chain release from confinement both analytically and by means of dynamic Monte Carlo simulation. We find two distinct regimes of ejection dynamics depending on whether the chain is fully or partially confined. Partially confined chains are ejected from a pore of length L and diameter D after a typical time τ ∝ L2D5/3, regardless of their contour length N. The process is driven by a constant force f ≈ 5kBT/D a…

Understanding the properties of liquid-crystalline polymers by computational modeling

2020

Abstract A topical review of recent theoretical work on the properties of lyotropic solutions and melts containing semiflexible polymers in thermal equilibrium is given, with a focus on the liquid-crystalline and smectic order of these systems in the bulk and under confinement. Starting with a discussion of single chain properties in terms of the Kratky-Porod worm-like chain model and its limitations, extensions along the lines of Onsager’s theory for the isotropic-nematic transition of solutions of hard rods are briefly reviewed. This discussion is followed by a review of recent Molecular Dynamics simulations and classical Density Functional Theory calculations. It is argued that, even in …

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…

Prescription patterns of angiotensin-converting enzyme inhibitors for various indications: A UK population-based study

2018

AIM: Angiotensin‐converting enzyme inhibitors (ACEIs) are widely prescribed for several cardiovascular indications. This study investigated patterns of ACEI use for various indications. METHODS: A descriptive, retrospective population‐based study was conducted using data from the UK Clinical Practice Research Datalink. Patients starting ACEIs (2007–2014) were selected and ACEI indications were retrieved from electronically recorded medical records. Stratified by indication, we distinguished between persistent and nonpersistent ACEI use, considering a 6‐month interval between two prescription periods as a maximum for persistent use. Five‐year persistence rates for various indications were ca…

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