0000000000291484

AUTHOR

A. Kopf

showing 2 related works from this author

Multiple time step integrators and momentum conservation

1997

Abstract By use of the standard Liouville operator formalism, we derive a new symplectic multiple time step integrator for Hamiltonian systems with disparate masses, which, in contrast to previous algorithms, conserves the total momentum exactly, and is only moderately slower. The new scheme is tested numerically by application to Molecular Dynamics simulations of a polymer melt whose monomers have different masses, and compared to earlier algorithms.

Molecular dynamicsClassical mechanicsHardware and ArchitectureIntegratorMultiple timeGeneral Physics and AstronomyVerlet integrationSymplectic integratorVariational integratorSymplectic geometryMathematicsHamiltonian systemComputer Physics Communications
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On the Adsorption Process in Polymer Brushes:  A Monte Carlo Study

1996

The adsorption process of the single polymer chain in a polymer brush of varying surface coverages is studied by means of Monte Carlo simulations of the bond-fluctuation lattice model. Only the end monomers can adsorb at the grafting surface, whereas inner monomers interact repulsively with it. The brush builds up a steric hindrance which forces the penetrating polymer to stretch strongly and which is responsible for small adsorption probabilities at surface coverages close to the overlap density. The final step of the adsorption process is determined by a fluctuation of the end monomer around its average position, which is comparable to the initial step of the desorption process.

Steric effectschemistry.chemical_classificationQuantitative Biology::BiomoleculesLattice model (finance)Polymers and PlasticsChemistryOrganic ChemistryMonte Carlo methodPolymerPolymer brushCondensed Matter::Soft Condensed MatterInorganic Chemistrychemistry.chemical_compoundAdsorptionMonomerChemical physicsDesorptionMaterials ChemistryPhysical chemistryMacromolecules
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