Molecular dynamics simulations of polymer systems
A brief general introduction into molecular dynamics methods for polymers is given. For the statics and dynamics of an isolated chain, a simple microcanonical algorithm is severely hampered by ergodicity problems due to mode conservation. Coupling the system to a Langevin heat bath solves this problem, but also screens hydrodynamic interactions for a chain in a bath of solvent molecules. Rouse scaling laws should hold whenever long-range interactions and entanglements are not important; this is important for controlling the relevant time scales as well as for checking the correctness of simulation algorithms. As an application, a single chain in a bath of solvent particles is discussed. In this system, the long-range nature of the hydrodynamic interaction induces pronounced finite size effects, which are analyzed using Ewald summation methods. Furthermore, simulations on the dynamics of entangled melts are considered. For the entire collection see [Zbl 0899.00044].
- Modeling hydrodynamic interaction in Brownian dynamics: simulations of extensional flows of dilute solutions of DNA and polystyrene.
- scientific article; zbMATH DE number 1959567
- Dynamical models of molecular chains and efficient integration algorithms
- Molecular dynamics for polymeric fluids using discontinuous potentials
- Mesoscopic simulation of polymers in fluid dynamics problems
- Molecular dynamics for polymeric fluids using discontinuous potentials
- Molecular approach in linear polymer dynamics: Theory and numerical experiment
- Molecular mobility with respect to accessible volume in Monte Carlo lattice model for polymers
- Polymer physics of nuclear organization and function
- Stochastic event-driven molecular dynamics
- Polymer field-theory simulations on graphics processing units
- Molecular Dynamics Approach to Relaxation and Aggregation of Polymer Chains
- Modeling and Simulation of Polyoxymethylene
- scientific article; zbMATH DE number 978469 (Why is no real title available?)
- Simulations of grafted polymers in a good solvent
- scientific article; zbMATH DE number 2100355 (Why is no real title available?)
- scientific article; zbMATH DE number 2100409 (Why is no real title available?)
- scientific article; zbMATH DE number 2232745 (Why is no real title available?)
- Cellular automata for polymer simulation with application to polymer melts and polymer collapse including implications for protein folding
- Scale-free static and dynamical correlations in melts of monodisperse and Flory-distributed homopolymers
- Molecular dynamics simulation of temperature and pressure effects on the intermediate length scale dynamics and zero shear rate viscosity of cis-1,4-polybutadiene: Rouse mode analysis and dynamic structure factor spectra
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