Molecular dynamics simulation of poly(3‐hexylthiophene) helical structure <i>In Vacuo</i> and in amorphous polymer surrounding

Borzdun, Natalia I.; Larin, Sergey V.; Falkovich, Stanislav G.; Nazarychev, Victor M.; Volgin, Igor V.; Yakimansky, Alexander V.; Lyulin, Sergey V.; Negi, Vikas; Bobbert, Peter A.

doi:10.1002/polb.24236

Cited by 17 publications

(24 citation statements)

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“…The fact that this force field was designed for long chains makes it particularly suitable for our investigations. As discussed in recent in-depth force field comparisons by the authors of [25][26][27], many other force fields, in contrast, are designed rather for short oligomers. Here, we therefore adjusted the force field of Bhatta et al to form long, but finite chains of P3HT by adding uncharged hydrogen atoms at the end.…”

Section: Atomistic Poly(3-hexylthiopene) Modelmentioning

confidence: 99%

Temperature-Dependent Conformation Behavior of Isolated Poly(3-hexylthiopene) Chains

Pantawane

Gekle

2022

Polymers

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We use atomistic as well as coarse-grained molecular dynamics simulations to study the conformation of a single poly(3-hexylthiopene) chain as a function of temperature. We find that mainly bundle and toroid structures appear with bundles becoming more abundant for decreasing temperatures. We compare an atomistic and a Martini-based coarse-grained model which we find in very good agreement. We further illustrate how the temperature dependence of P3HT can be connected to that of simple Lennard–Jones model polymers in a vacuum. Upon adding solvent (THF) we observe the occurrence of a prominent swelling of the molecular size at a temperature of about 220 K. This swelling is in close agreement with the interpretation of recent spectroscopic experiments (Panzer et al. J Phys Chem Lett 8, 114 (2017)) which allows us to explain the experimental observations by an increased frequency of bundle structures.

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Section: Atomistic Poly(3-hexylthiopene) Modelmentioning

confidence: 99%

Temperature-Dependent Conformation Behavior of Isolated Poly(3-hexylthiopene) Chains

Pantawane

Gekle

2022

Polymers

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“…A visualization of the simulation trajectories (see Figure 7) 289 for the grafts in the considered systems additionally clarified that both the stretched and backfolded In order to validate the proposed assumption and to examine whether helical conformations 305 were formed, the helicity of the grafts was analyzed. It was already known that the presence of helical 306 conformations and the structure of helices in polymer chains can be quantified using an 307 autocorrelation function () Сk of the vectors along the chain's backbone [51,52]. The autocorrelation 308 function () Сk for the considered grafted chains was estimated as [51]: (2) where N is the number of monomers within a graft and k is the number of monomers between the…”

Section: Visual Analysis Of the Graft's Conformationmentioning

confidence: 99%

Grafting-Induced Structural Ordering of Lactide Chains

et al. 2019

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The structure of a grafted layer of lactide chains in the "dry brush" regime immersed in a melt of chemically similar polymer was examined while varying graft lengths. To this end, microsecond atomistic molecular dynamics simulations were performed. Almost no influence of graft length on the fraction of the grafted chains backfolded to the grafting surface was found. However, a structural ordering was unexpectedly observed in the system when the length of the grafted lactide chains was close to approximately 10 Kuhn segments. This ordering of the grafts is characterized by the formation of helical fragments whose structure is in good agreement with the experimental data for the α crystal of the lactide chains. Both the backfolding and the structural ordering may be viewed as the initial stage of the crystallization of the layer of grafted lactide chains. In contrast to the known behavior for conventional polymer brushes in the "dry brush" regime, the structure of the grafted lactide chains can be either amorphous or ordered, depending on the graft length N and the grafting density σ when their product Nσ is fixed.of the grafts into populations of backfolded and stretched chains was most pronounced at this σ in 96 comparison with the other grafting densities [19,20]. Having fixed σ, the length of the grafted chains 97 N was varied. Six lengths of the grafted chains, N = 13, 17, 22, 30, 40 and 50, were examined. Snapshots 98 of the systems in the case of N = 13 and 50 are presented in Figure 1. Additionally, a grafted layer in 99 the "dry brush" regime with the grafting density σ = 0.88 nm −2 and the graft length N = 60 was 100 simulated. This system was compared with the one where the grafting density σ = 1.76 nm −2 and the 101 graft length N = 30 in order to examine difference in the structure between the two grafted layers at 102 a fixed product of Nσ. According to our previous estimate of the characteristic ratio [22], the Kuhn 103 segment length A for the lactide chains is equal to approximately 1.6 nm. The contour length L of the 104 grafts under consideration could be calculated as  L aN , where a = 0.38 nm was the contour length 105 of the monomer in the graft. These calculations gave contour lengths L in the range 5-19 nm for the 106 considered length of the grafts at σ = 1.76 nm −2 . Thus, the number of Kuhn segments in the grafts at 107 this σ varied from approximately 3 to 12 units, lying in different orders of magnitude. For the grafts 108 where σ = 0.88 nm −2 , the contour length and the number of Kuhn segments were equal to about 23 nm 109 and 14 units, respectively. The chosen graft lengths were limited by the computational demands 110 required to perform simulations of the corresponding composites. To the best of our knowledge, the 111 considered grafts were among the longest ever studied by using atomistic molecular dynamics 112 simulations. In the present study, the total number of atoms in the system with the grafted layer at 113 σ = 1.76 nm −2 and N = 13 was about 53,000, while the composite c...

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“…Проблемы в исследованиях асфальтенов, которые были решены в течение последних лет. [38,39,40]. Поэтому проведение квантово-химических расчетов может быть важно и при разработке атомистических моделей систем, содержащих асфальтены.…”

Section: Introductionunclassified

Computer Simulation of Asphaltenes

et al. 2018

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Molecular dynamics simulation of poly(3‐hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding

Cited by 17 publications

References 64 publications

Temperature-Dependent Conformation Behavior of Isolated Poly(3-hexylthiopene) Chains

Temperature-Dependent Conformation Behavior of Isolated Poly(3-hexylthiopene) Chains

Grafting-Induced Structural Ordering of Lactide Chains

Computer Simulation of Asphaltenes

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