2019
DOI: 10.3390/polym11050757
|View full text |Cite
|
Sign up to set email alerts
|

Diagrams of States of Single Flexible-Semiflexible Multi-Block Copolymer Chains: A Flat-Histogram Monte Carlo Study

Abstract: The combination of flexibility and semiflexibility in a single molecule is a powerful design principle both in nature and in materials science. We present results on the conformational behavior of a single multiblock-copolymer chain, consisting of equal amounts of Flexible (F) and Semiflexible (S) blocks with different affinity to an implicit solvent. We consider a manifold of macrostates defined by two terms in the total energy: intermonomer interaction energy and stiffness energy. To obtain diagrams of state… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1
1

Citation Types

0
2
0

Year Published

2019
2019
2021
2021

Publication Types

Select...
4

Relationship

1
3

Authors

Journals

citations
Cited by 4 publications
(3 citation statements)
references
References 60 publications
0
2
0
Order By: Relevance
“…The 2D DOS as well as the conditional probabilities are a priori unknown and should be calculated during a simulation. However, since even the estimation of a 1D DOS requires a long computational time, an estimation of a 2D DOS similar to [ 23 , 24 ] is practically impossible for this model. We perform a productive run with the fixed 1D entropy instead of the time-expensive SAMC simulation and accumulate a visitation histogram .…”
Section: Methodsmentioning
confidence: 99%
“…The 2D DOS as well as the conditional probabilities are a priori unknown and should be calculated during a simulation. However, since even the estimation of a 1D DOS requires a long computational time, an estimation of a 2D DOS similar to [ 23 , 24 ] is practically impossible for this model. We perform a productive run with the fixed 1D entropy instead of the time-expensive SAMC simulation and accumulate a visitation histogram .…”
Section: Methodsmentioning
confidence: 99%
“…Second, these methods often do not require storing and exchanging any additional data between threads (in contrast to the molecular dynamics, for example). The most common approaches used for the physical problems formulated on cubic lattice are solutions of transport equations (for example, lattice Boltzmann methods used for computational fluid dynamics, CFD [43]), Newtonian-like function optimization [10], and Monte Carlo methods (used for wide range of statistical physics problems in soft matter, bio-chemistry and quantum physics [24,26,31,36,48], and also for function optimization [30]).…”
Section: Formulation Of the Problemmentioning
confidence: 99%
“…Crucial to shape memory effect in polymers is the change of chains’ conformation upon deformation and the tendency to recover a high entropic state during structural relaxation. These high entropic conformations have been recently studied for quiescent copolymers of different architectures at low temperatures and under poor-solvent conditions [ 18 , 19 , 20 ].…”
Section: Introductionmentioning
confidence: 99%