Journal ArticleDOI
Molecular dynamics simulation for polymers in the presence of a heat bath.
Gary S. Grest,Kurt Kremer +1 more
TLDR
An efficient and general algorithm for simulating polymers, which can be used for single, large chains as well as many-chain systems, and confirmed two theoretical results, namely the anomalous behavior of S(q) for rings and the ${t}^{0.54}$ power law for the motion of a monomer in a self-avoiding chain undergoing Rouse relaxation.Abstract:
We describe an efficient and general algorithm for simulating polymers, which can be used for single, large chains as well as many-chain systems. It allows us to distinguish solvent effects from interchain effects on the dynamics of the chains. The method is tested for linear and cyclic chains of 50 to 200 monomers. We have confirmed two theoretical results which have not been observed numerically or experimentally, namely the anomalous behavior of S(q) for rings and the ${t}^{0.54}$ power law for the motion of a monomer in a self-avoiding chain undergoing Rouse relaxation.read more
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Journal ArticleDOI
Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation
Kurt Kremer,Gary S. Grest +1 more
TL;DR: In this article, an extensive molecular-dynamics simulation for a bead spring model of a melt of linear polymers is presented, where the number of monomers N covers the range from N=5 to N=400.
Journal ArticleDOI
Deriving effective mesoscale potentials from atomistic simulations.
TL;DR: In this paper, an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems, using the differences in the potentials of mean force between the distribution functions generated from a guessed potential and the true distribution functions to improve the effective potential successively.
Journal ArticleDOI
Effective interactions in soft condensed matter physics
TL;DR: In this article, the authors present a review of recently achieved progress in the field of soft condensed matter physics, and in particular on the study of the static properties of solutions or suspensions of colloidal particles.
Book ChapterDOI
Tethered chains in polymer microstructures
TL;DR: This review brings out the common features of seemingly widely disparate microstructures containing tethered chains, which can be reversible or irreversible and is frequently sufficiently dense that the chains are crowded.
Journal ArticleDOI
Phase diagram and dynamics of Yukawa systems
TL;DR: The phase diagram and dynamical properties of systems of particles interacting through a repulsive screened Coulomb (Yukawa) potential have been calculated using molecular and lattice dynamics techniques as mentioned in this paper.