Monte Carlo study of the micelles constructed by ABCA tetrablock copolymers and their formation in A-selective solvents

RSC Advances ◽  
2015 ◽  
Vol 5 (105) ◽  
pp. 86473-86484 ◽  
Author(s):  
Jiani Ma ◽  
Jie Cui ◽  
Yuanyuan Han ◽  
Wei Jiang ◽  
Yingchun Sun
Keyword(s):  
Monte Carlo ◽  
Outer Surface ◽  
Monte Carlo Study ◽  
Selective Solvent ◽  
Selective Solvents

Micelles with hamburger-type and Janus-type solvophobic parts, asymmetric vesicles with multicompartment outer surface formed by ABCA tetrablock copolymers in A-selective solvent.

A Monte Carlo Study of Copolymer Chain Conformations in Dilute Solutions in Good and Selective Solvents

1995 ◽  
Vol 60 (5) ◽  
pp. 736-750
Author(s):  
Tereza Vrbová ◽  
Zuzana Limpouchová ◽  
Karel Procházka
Keyword(s):  
Monte Carlo ◽  
Diblock Copolymers ◽  
Structural Characteristics ◽  
Monte Carlo Study ◽  
Dilute Solutions ◽  
Copolymer Chain ◽  
Selective Solvents ◽  
Nearest Neighbours ◽  
Lattice Distance ◽  
Chain Conformations

Conformations of symmetric diblock copolymers AB in dilute solutions in good and selective solvents were studied by Monte Carlo simulations on a simple cubic lattice. Individual chain conformations were created by the self-avoiding walk algorithm. A modified thermal equilibration of the system based on the Metropolis acceptance criteria for energies of the system and the Rosenbluth weights of chain conformations was applied. Interactions of the nearest neighbours (r = l), where l is the lattice distance, and interactions for r = sqrt(2l) and r = sqrt(3l) were considered. Various structural characteristics of the whole copolymer chain and individual blocks A, B were obtained in the course of computer simulations. It was found that a moderate contraction of the worse soluble block B and a certain segregation of blocks occurs in dilute solutions in selective solvents for the block A, however neither that contraction, nor the segregation of blocks are extensive.

Monte Carlo Study of Dilute Solutions of Heteroarm Star Copolymers in Solvents Differing in Thermodynamic Quality

2005 ◽  
Vol 70 (11) ◽  
pp. 1848-1860 ◽  
Author(s):  
Jitka Havránková ◽  
Zuzana Limpouchová ◽  
Karel Procházka
Keyword(s):  
Monte Carlo ◽  
Common Good ◽  
Molecular Level ◽  
Monte Carlo Study ◽  
Coarse Graining ◽  
Quantitative Agreement ◽  
Conformational Behavior ◽  
Lattice Monte Carlo ◽  
Selective Solvents ◽  
Star Copolymers

Lattice Monte Carlo simulations (an original modification of the Siepmann and Frenkel simulation variant) was used to study the conformational behavior of heteroarm star copolymers star-(polystyrene; polyisoprene), PS8PI8, in a common good solvent for both types of arms (tetrahydrofuran) and in selective θ-solvents for both types of arms (in cyclohexane, i.e., in θ-solvent for PS and in 1,4-dioxane, i.e. in θ-solvent for PI). Results of simulations were compared with experimental data published by Pispas et al. The coarse graining procedure was performed to match the experimental behavior of heteroarm stars in a good solvent. The computer simulations reproduce all decisive trends of the conformational behavior for both selective solvents. The quantitative agreement between experimental and simulated size characteristics is very good. Simulations yield very detailed information on the system at the molecular level and show that the incompatible arms significantly segregate in selective solvents.

Monte Carlo Study of Symmetric Diblock Copolymers in Selective Solvents

1995 ◽  
Vol 28 (8) ◽  
pp. 2705-2713 ◽  
Author(s):  
Luis A. Molina ◽  
Juan J. Freire
Keyword(s):  
Monte Carlo ◽  
Diblock Copolymers ◽  
Monte Carlo Study ◽  
Selective Solvents

Monte Carlo Study of Heteroarm Star Copolymers in Good and Selective Solvents

2003 ◽  
Vol 12 (7) ◽  
pp. 512-523 ◽  
Author(s):  
Jitka Havránková ◽  
Zuzana Limpouchová ◽  
Karel Procházka
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Study ◽  
Selective Solvents ◽  
Star Copolymers

scholarly journals Effect of solvophobicity on the phase behavior of linear ABC triblock copolymers in selective solvents: a Monte Carlo study

RSC Advances ◽  
2018 ◽  
Vol 8 (47) ◽  
pp. 26959-26967
Author(s):  
Zhihua Gao ◽  
Jie Cui ◽  
Yuanyuan Han ◽  
Wei Jiang
Keyword(s):  
Monte Carlo ◽  
Phase Behavior ◽  
Triblock Copolymers ◽  
Monte Carlo Study ◽  
Abc Triblock Copolymers ◽  
Selective Solvents ◽  
Micro Structures

The solvophobicity difference and incompatibility between different solvophobic blocks determine the overall shapes and micro-structures of micelles formed by linear ABC terpolymers.

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

Polymers ◽  
2019 ◽  
Vol 11 (5) ◽  
pp. 757 ◽  
Author(s):  
Daria Maltseva ◽  
Sergey Zablotskiy ◽  
Julia Martemyanova ◽  
Viktor Ivanov ◽  
Timur Shakirov ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Total Energy ◽  
Single Molecule ◽  
Materials Science ◽  
Monte Carlo Study ◽  
Monte Carlo Algorithm ◽  
Implicit Solvent ◽  
Multiblock Copolymer ◽  
Copolymer Chain ◽  
Selective Solvents

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 states (pseudo-phase diagrams), we performed flat-histogram Monte Carlo simulations using the Stochastic Approximation Monte Carlo algorithm (SAMC). We have accumulated two-Dimensional Density of States (2D DoS) functions (defined on the 2D manifold of macrostates) for a SF-multiblock-copolymer chain of length N = 64 with block lengths b = 4, 8, 16, and 32 in two different selective solvents. In an analysis of the canonical ensemble, we calculated the heat capacity and determined its maxima and the most probable morphologies in different regions of the state diagrams. These are rich in various, non-trivial morphologies, which are formed without any specific interactions, and depend on the block length and the type of solvent selectivity (preferring S or F blocks, respectively). We compared the diagrams with those for the non-selective solvent and reveal essential changes in some cases. Additionally, we implemented microcanonical analysis in the “conformational” microcanonical ( N V U , where U is the potential energy) and the true microcanonical ( N V E , where E is the total energy) ensembles with the aim to reveal and classify pseudo-phase transitions, occurring under the change of temperature.

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