Search results for "Molecular Dynamic"
showing 10 items of 1090 documents
Mechanical Properties of Single Molecules and Polymer Aggregates
2013
This chapter deals with the mechanical properties of single polymer chains, aggregates, and supramolecular complexes. The topics discussed cover a broad range from fundamental statistical mechanics of the equilibrium elastic properties of single polymer chains to details of the behavior of binding pockets in biomolecular assemblies as observed by force spectroscopy. The first section treats the equilibrium mechanical properties of single polymer chains in various environments, investigated via extensive simulations employing coarse-grained models that have proven extremely successful in many branches of polymer physics, namely the bond-fluctuation model and the self-avoiding walk model. Apa…
Microscopic verification of dynamic scaling in dilute polymer solutions: A molecular-dynamics simulation
1991
The dynamics of a single polymer chain immersed in a large number of solvent particles is studied by molecular dynamics. This is the first simulation where chain length (30, 40, and 60 monomers) and statistical accuracy are sufficient to test the predictions of the Zimm model as a result of the particle-particle interactions: The short-time diffusion constant is in good agreement with the Kirkwood prediction, and the monomer motions exhibit the expected dynamic scaling. The long-range hydrodynamic interaction requires a data analysis that explicitly includes the periodic images via Ewald sums.
Structural properties of concave cylindrical brushes interacting with free chains
2011
We present a self-consistent field theoretical study of the microstructure of concave cylindrical brushes as a function of the cylinder radius, grafting density, grafted chain length, and the solvent quality. We show that the results for the radial monomer density profile and the distribution of the free ends are in good agreement with the corresponding molecular dynamics results. Part of the investigation is focused on the conformational behavior of a free macromolecule in a cylindrical brush. A central result is the observed non-monotonous variation of the size of a free chain in a brush-coated tube when the tube radius is systematically changed. An interpretation of this behavior which d…
Interactions between polymer brush-coated spherical nanoparticles: the good solvent case.
2011
The interaction between two spherical polymer brushes is studied by molecular dynamics simulation varying both the radius of the spherical particles and their distance, as well as the grafting density and the chain length of the end-grafted flexible polymer chains. A coarse-grained bead-spring model is used to describe the macromolecules, and purely repulsive monomer-monomer interactions are taken throughout, restricting the study to the good solvent limit. Both the potential of mean force between the particles as a function of their distance is computed, for various choices of the parameters mentioned above, and the structural characteristics are discussed (density profiles, average end-to…
Static and dynamic scaling behavior of a polymer melt model with triple-well bending potential
2018
We perform molecular-dynamics simulations for polymer melts of the coarse-grained polyvinyl alcohol model that crystallizes upon slow cooling. To establish the properties of its high temperature liquid state as a reference point, we characterize in detail the structural features of equilibrated polymer melts with chain lengths $5\le N \le 1000$ at a temperature slightly above their crystallization temperature. We find that the conformations of sufficiently long polymers with $N >50$ obey essentially the Flory's ideality hypothesis. The chain length dependence of the end-to-end distance and the gyration radius follow the scaling predictions of ideal chains and the probability distributions o…
Conformational Properties of End-Grafted Bottlebrush Polymers
2020
Scaling analysis combined with free-energy calculations and molecular dynamics simulations of a coarse-grained bead-spring model have been used to study the structural properties of planar brushes ...
Interaction Between Polymer Brush-Coated Spherical Nanoparticles: Effect of Solvent Quality
2012
The interaction between two spherical polymer brushes in solvents of variable quality is studied by molecular dynamics simulation and by self-consistent field theory, varying both the radius of the spherical particles and their distance, as well as the grafting density and the chain length of the end-grafted flexible polymer chains. Both the potential of mean force between the particles as a function of their distance is computed, for various choices of the parameters mentioned above, and the structural characteristics are discussed (density profiles, average end-to-end distance of grafted chains, etc.) It is found that for rather short chain lengths and not too large grafting densities, is…
Frictional drag between polymer bearing surfaces
2002
Some fundamental features of friction between two polymer bearing surfaces in relative sliding motion are investigated by molecular dynamics simulations. End-tethered and adsorbed polymers are considered under good and poor solvent conditions. The shear stress is measured while varying the solvent's viscosity, surface separation, degree of polymerization and grafting density. For all systems we observe shear thinning that is attributed to the orientation of the chains along the shear direction. This effect is particularly strong for brushes, for which the shear stress during the steady sliding state is mainly determined by the degree of overlap between the brushes.
Molecular modeling studies of interactions between sodium polyacrylate polymer and calcite surface
2013
Abstract The interactions between calcite pigment and sodium polyacrylate dispersing agent, widely used in papermaking as paper coating components, were investigated using classical force field and quantum chemical approaches. The objective was to understand interactions between the calcite surface and sodium polyacrylate polymer at 300 K using molecular dynamics simulations. A quantum mechanical ab initio Hartree–Fock method was also used to obtain detailed information about the sodium polyacrylate polymer structure. The effect of water molecules (moisture) on the interactions was also examined. Calculations showed that molecular weight, branching and the orientation of sodium polyacrylate…
Effect of the solvent quality on the structural rearrangement of spherical brushes: coarse-grained models
2012
A coarse-grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various polymer lengths, grafting densities, and nanoparticle sizes by molecular dynamics simulations, considering variable solvent quality in the framework of an implicit solvent treatment. Below the theta point, the tuning of the temperature strongly influences the coverage of the nanoparticle surface by collapsed single chains or clusters of several chains. The shape and size of the aggregates depend on the number of monomers and surface density of the polymers. Specifically we analyzed the effect of the solvent quality on the density profiles and radius of gyration of the single …