scholarly journals On the Pseudo Phase Diagram of Single Semi-Flexible Polymer Chains: A Flat-Histogram Monte Carlo Study

Polymers ◽  
2017 ◽  
Vol 9 (12) ◽  
pp. 38 ◽  
Author(s):  
Benno Werlich ◽  
Mark Taylor ◽  
Timur Shakirov ◽  
Wolfgang Paul
Keyword(s):  
Phase Diagram ◽  
Monte Carlo ◽  
Monte Carlo Study ◽  
Polymer Chains ◽  
Flexible Polymer ◽  
Semi Flexible Polymer

A Monte Carlo Study of Flexible Polymer Chain Conformations in Restricted Volumes. I. A Model for Insoluble Blocks Conformations in Swollen Cores of Multimolecular Spherical Block Copolymer Micelles

1993 ◽  
Vol 58 (10) ◽  
pp. 2290-2304 ◽  
Author(s):  
Zuzana Limpouchová ◽  
Karel Procházka
Keyword(s):  
Monte Carlo ◽  
Block Copolymer ◽  
Monte Carlo Study ◽  
Volume Effect ◽  
Micellar Systems ◽  
Flexible Polymer ◽  
Block Copolymer Micelles ◽  
Copolymer Micelles ◽  
Chain Conformations ◽  
Chain Lengths

Monte Carlo simulations of chain conformations in a restricted spherical volume at relatively high densities of segments were performed for various numbers of chains, N, and chain lengths (number of segments), L, on a tetrahedral lattice. All chains are randomly end-tethered to the surface of the sphere. A relatively uniform surface density of the tethered ends is guaranteed in our simulations. A simultaneous self-avoiding walk of all chains creates starting conformations for a subsequent equilibration. A modified algorithm similar to that of Siepmann and Frenkel is used for the equilibration of the chain conformations. In this paper, only a geometrical excluded volume effect of segments is considered. Various structural and conformational characteristics, e.g. segment densities gS(r), free end densities gF(r) as functions of the position in the sphere (a distance from the center), distributions of the tethered-to-free end distances, ρTF(rTF), etc. are calculated and their physical meaning is discussed. The model is suitable for studies of chain conformations is swollen cores of multimolecular block copolymer micelles and for interpretation of non-radiative excitation energy migration in polymeric micellar systems.

scholarly journals Monte Carlo study of Dirac semimetals phase diagram

2016 ◽  
Vol 94 (20) ◽  
Author(s):  
V. V. Braguta ◽  
M. I. Katsnelson ◽  
A. Yu. Kotov ◽  
A. A. Nikolaev
Keyword(s):  
Phase Diagram ◽  
Monte Carlo ◽  
Monte Carlo Study ◽  
Dirac Semimetals

scholarly journals Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures

2015 ◽  
Vol 6 (1) ◽  
Author(s):  
N. D. Drummond ◽  
Bartomeu Monserrat ◽  
Jonathan H. Lloyd-Williams ◽  
P. López Ríos ◽  
Chris J. Pickard ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Molecular Hydrogen ◽  
Monte Carlo Study

First steps toward the construction of a hyperphase diagram that covers different classes of short polymer chains

Open Physics ◽  
2014 ◽  
Vol 12 (6) ◽  
Author(s):  
Sid Sabeur
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Study ◽  
Polymer Chains ◽  
Crystalline Structures ◽  
Thermodynamic Behavior

AbstractWe present the results of a multicanonical Monte Carlo study of flexible and wormlike polymer chains, where we investigate how the polymer structures observed during the simulations, mainly coil, liquid, and crystalline structures, can help to construct a hyperphase diagram that covers different polymer classes according to their thermodynamic behavior.

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