Collapse Transition of Cyclic Homopolymers and Block Copolymers

Kuriata, Aleksander; Sikorski, Andrzej

doi:10.1002/mats.201700089

Cited by 3 publications

(5 citation statements)

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“…Beyond monomeric systems, the SW potential/Janus dumbbell has also been applied to study self-assembly of dimers [46,47]. With respect to chain systems, Kuriata and Sikorski [48] adopted the SW potential to study the collapse transition of cyclic homopolymers and block copolymers, whereas Zierenber et al [49] investigated aggregation of dilute semi flexible chains driven by temperature. Regarding single chains, previous works explored the thermodynamics and phase transition of single homopolymers under the SW potential [50][51][52][53].…”

Section: Introductionmentioning

confidence: 99%

Crystal, Fivefold and Glass Formation in Clusters of Polymers Interacting with the Square Well Potential

et al. 2020

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We present results, from Monte Carlo (MC) simulations, on polymer systems of freely jointed chains with spherical monomers interacting through the square well potential. Starting from athermal packings of chains of tangent hard spheres, we activate the square well potential under constant volume and temperature corresponding effectively to instantaneous quenching. We investigate how the intensity and range of pair-wise interactions affected the final morphologies by fixing polymer characteristics such as average chain length and tolerance in bond gaps. Due to attraction chains are brought closer together and they form clusters with distinct morphologies. A wide variety of structures is obtained as the model parameters are systematically varied: weak interactions lead to purely amorphous clusters followed by well-ordered ones. The latter include the whole spectrum of crystal morphologies: from virtually perfect hexagonal close packed (HCP) and face centered cubic (FCC) crystals, to random hexagonal close packed layers of single stacking direction of alternating HCP and FCC layers, to structures of mixed HCP/FCC character with multiple stacking directions and defects in the form of twins. Once critical values of interaction are met, fivefold-rich glassy clusters are formed. We discuss the similarities and differences between energy-driven crystal nucleation in thermal polymer systems as opposed to entropy-driven phase transition in athermal polymer packings. We further calculate the local density of each site, its dependence on the distance from the center of the cluster and its correlation with the crystallographic characteristics of the local environment. The short- and long-range conformations of chains are analyzed as a function of the established cluster morphologies.

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Section: Introductionmentioning

confidence: 99%

Crystal, Fivefold and Glass Formation in Clusters of Polymers Interacting with the Square Well Potential

et al. 2020

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“…The temperature of the coil‐to‐globule transition was found to shift toward lower temperatures when the number of blocks increases but the influence of the macromolecular architecture was found to be relatively small. [ 59 ]…”

Section: Introductionmentioning

confidence: 99%

“…The influence of temperature, chain length, sequence of beads, and strength of adsorption on the structure of cyclic polymer chains was studied. Similarly to our previous work, [ 59 ] we analyzed the influence of the number of blocks in the chain on its structures. A similar coarse‐grained model was used for this purpose.…”

Section: Introductionmentioning

confidence: 99%

“…[1,10,57,58] The collapse transition of single-ring homopolymers has been the subject of a few theoretical studies [27,28] and computer simulations. [48][49][50]59] These simulations of rings were mainly focused on the comparison of their structure with linear chains. The size of linear and cyclic chain was found to be identical in a low-temperature collapsed state but has been suggested that the low-temperature structure of rings differs from that of linear chains despite being of similar size and can be called "crumpled globule."…”

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confidence: 99%

“…The temperature of the coil-to-globule transition was found to shift toward lower temperatures when the number of blocks increases but the influence of the macromolecular architecture was found to be relatively small. [59] In addition to the chain sequence and the solvent quality, the changes in the polymer structure can be caused by the presence of a surface. [60][61][62][63] The process adsorption of linear and cyclic block copolymer chains is very important from a technological point of view as polymers can significantly modify the properties of the surface.…”

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Adsorption of Linear and Cyclic Multiblock Copolymers from Selective Solvent. A Monte Carlo Study

Rolińska

Sikorski

2020

Macro Theory & Simulations

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copolymers is especially interesting due to the possibility of self-assembling to various interesting forms. [12-14] Rings were studied in real experiments, [15-22] theoretically [23-30] and by means of computer simulation. [3,31-56] It was shown that the size of single rings (infinitely diluted solution) was smaller by a factor of 1/2 when chains without the excluded volume are compared, when compared to linear precursors of the same length. [1] The scaling behavior of a single ring was the same as of linear polymer, N 1.176. The dynamics of cyclic chains was also found to be similar to that of linear chains: their self-diffusion coefficient scales as D ∼ N −1.59[40,43] but dynamics in dense melts are different for these architectures. [1,10,57,58] The collapse transition of single-ring homopolymers has been the subject of a few theoretical studies [27,28] and computer simulations. [48-50,59] These simulations of rings were mainly focused on the comparison of their structure with linear chains. The size of linear and cyclic chain was found to be identical in a low-temperature collapsed state but has been suggested that the low-temperature structure of rings differs from that of linear chains despite being of similar size and can be called "crumpled globule." [46] The collapse process of rings was found to be a one-step process. There were no rearrangements of rings in the dense collapsed globule as these chains do not have ends that migrate in such conditions. The changes of the solvent quality led to the adjustment of a chain conformation. The temperature of the coil-to-globule transition was found to shift toward lower temperatures when the number of blocks increases but the influence of the macromolecular architecture was found to be relatively small. [59] In addition to the chain sequence and the solvent quality, the changes in the polymer structure can be caused by the presence of a surface. [60-63] The process adsorption of linear and cyclic block copolymer chains is very important from a technological point of view as polymers can significantly modify the properties of the surface. Experiments and simulations showed that the size of long strongly adsorbed rings scales as a 2D random walk, i.e., N 3/4 and it tends to stretch parallel to the surface. [60,63-66] It was shown that the adsorption of cyclic homopolymers is stronger than that of linear ones, i.e., the number of polymer-surface contacts is 15-20% higher for rings. [60,67-71] The critical adsorption temperature where a transition from a 3D to 2D structure was found to be slightly higher A systematic study of the adsorption of linear and cyclic chains on a planar surface is carried out through extensive computer simulations. 3D homopolymer and multiblock copolymer chains are studied. No atomic details are taken into consideration and polymer chains are modeled as sequences of statistical segments on a cubic lattice. Adsorption of macromolecules on a homogenous flat surface is studied at different solvent conditions. Homopolymers are built of solvop...

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Thermal properties of knotted block copolymer rings with charged monomers subjected to short-range interactions

Taklimi,

Ferrari,

Piątek

et al. 2023

Phys. Rev. E

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Collapse Transition of Cyclic Homopolymers and Block Copolymers

Cited by 3 publications

References 72 publications

Crystal, Fivefold and Glass Formation in Clusters of Polymers Interacting with the Square Well Potential

Crystal, Fivefold and Glass Formation in Clusters of Polymers Interacting with the Square Well Potential

Adsorption of Linear and Cyclic Multiblock Copolymers from Selective Solvent. A Monte Carlo Study

Thermal properties of knotted block copolymer rings with charged monomers subjected to short-range interactions

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