Molecular Dynamics Study of Polymer Brushes with Ring Topology
نویسندگان
چکیده
منابع مشابه
Molecular Dynamics Simulations of Polar Polymer Brushes
Brushes of end-grafted, polar polymer chains in a good, nonpolar solvent are studied via molecular dynamics simulations of a bead-spring model. The monomers are connected by finitely extensible nonlinear springs. The springs connecting consecutive monomers in a chain are labeled with dipoles parallel to the chain contour. We consider the dipoles as limits of charge pairs, replacing each dipole ...
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Following our previous study of prototypical insertion reactions of energetically asymmetric type with the RPMD (Ring-Polymer Molecular Dynamics) method [Y. Li, Y. Suleimanov, and H. Guo, J. Phys. Chem. Lett. 5, 700(2014)], we extend it to two other prototypical insertion reactions with much less exothermicity (near thermoneutral), namely, X + H2 HX + H where X = C(1D), S(1D), in order to ass...
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We present results of Brownian dynamics simulations of polymer brushes under steady and oscillatory shear. The brush is sheared by a bare surface and the resulting solvent velocity and polymer dynamics are solved self-consistently. Under steady shear the deformation of the brush proceeds in two steps: chains tilt in the flow direction followed by a physical thinning of the brush. The brusheffec...
متن کاملCommunication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics.
We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the "Classical Wigner" approximation. Here, we show that the further approximation of this "Matsubara dynamics" gives rise to two popular heuristic methods for treating quantum Boltzmann time-correlation functions: centroid molecular dynamics (CMD) and ring-polymer molecular dyn...
متن کاملRelation of centroid molecular dynamics (CMD) and ring-polymer molecular dynamics (RPMD) to exact quantum dynamics
We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the ‘Classical Wigner’ approximation. Here, we show that the further approximation of this ‘Matsubara dynamics’ gives rise to two popular heuristic methods for treating quantum Boltzmann time-correlation functions: centroid molecular dynamics (CMD) and ring-polymer molecular dyn...
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ژورنال
عنوان ژورنال: Biophysics
سال: 2016
ISSN: 2330-1686,2330-1694
DOI: 10.12677/biphy.2016.42002