The conformation of poly(3-dodecyl thiophene) within methacrylic polymer matrix

Shibaev, Petr; Arzhakov, M. S.; Schaumburg, Kjeld; Vinokur, Rostislav; Bjørnholm, Thomas; Greve, Daniel R.; Komolov, A. S.; Nørgaard, Kasper

doi:10.1002/(sici)1099-0488(19991101)37:21<2909::aid-polb1>3.0.co;2-i

Cited by 5 publications

(3 citation statements)

References 22 publications

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“…This behavior of fullerene C 60 is extended to atactic, anionic syndiotactic and isotactic forms of PMMA. It is suggested that fullerene-containing polymers produced upon the thermal and thermooxidative degradation of PMMAs together with the nonchain inhibition of PMMAs oxidation accounts for the stabilizing effect of fullerene [21].…”

mentioning

confidence: 99%

Antioxidant Traits of Some Nanocarbon Moieties Integrated in Polymer Materials (a Review)

Zeynalov¹,

Wagner²,

Friedrich³

et al. 2016

ChChT

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This review briefly gives the status of worldwide researches in the aspect of an impact of incorporated fullerenes and carbon nanotubes (CNTs) on durability of different polymeric composites under stressful harsh therm-oxidative conditions. It has been inferred that among various nanoparticulates, fullerenes and CNTs are preferable to be used for enhancing thermal and mechanical properties of polymers. Fullerenes C 60 , C 70 , fullerene soot and CNTs being integrated in polymer matrix effectively prevent both their thermal and thermoxidative degradation, and photooxidation processes as well.

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mentioning

confidence: 99%

Antioxidant Traits of Some Nanocarbon Moieties Integrated in Polymer Materials (a Review)

Zeynalov¹,

Wagner²,

Friedrich³

et al. 2016

ChChT

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“…However, molecular dynamics (MD) simulations of PTs are not unknown. Most investigators have used general organic force fields, and have achieved some success in multiple domains, including predicting solid-state structure [9][10][11], investigating conformations in solution [12][13][14], and predicting the results of spectroscopic studies [15][16][17]. One group has hand-built a PT-only force field that incorporates terms from a variety of the literature sources [18,19], and has used these parameters successfully to study phenomena related to PT crystal structure and the migration of dopant ions within films [20][21][22][23][24][25][26].…”

Section: Introductionmentioning

confidence: 99%

Development and initial testing of an empirical forcefield for simulation of poly(alkylthiophenes)

Widge

Matsuoka

Kurnikova

2008

Journal of Molecular Graphics and Modelling

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Conductive polymers from the polythiophene (PT) family have attracted interest in numerous domains, including potential applications in biosensing. Despite this, atomistic simulations of PTs have tended to use general organic force fields without well-tuned PT parameters, and there exists no optimized and well-validated PT force field that is compatible and consistent with existing biomolecular simulation suites. We present here the development of a new PT forcefield following the AMBER approach, using the program ANTECHAMBER and ab initio calculations at the HF/6-31G* level of theory to assign partial charges and parameterize the critical backbone torsion potential. The optimized geometries and force field potentials match well with both empirical data and previous investigators' calculations. Initial testing of these parameters through a series of replica exchange simulations of two PT derivatives in aqueous and organic implicit solvents demonstrates that the parameters can match empirical expectations within the limits of an implicit solvent model. This new force field forms a framework for modeling of proposed PT-based devices and sensors, and is expected to accelerate device design and eventual deployment.

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“…A large fraction of recent work in this area is devoted to ab initio or density functional theory studies of the electron structure and emission/absorption properties of various polymers. 2 Molecular dynamics methods have been used to investigate the PAT conformation in different solvation regimes, [15][16][17] the structure and pressure/temperature responses of doped and undoped solidstate PAT films, 18,19 ion migration during PAT film doping, 20 and the orientation and dipole of an amphiphilic PT monolayer at an air/water interface. 21,22 In this article, we combine the above lines of investigation to model the insertion of single chains of EHPT and HPT into a patch of membrane.…”

Section: Introductionmentioning

confidence: 99%

Computational Modeling of Poly(alkylthiophene) Conductive Polymer Insertion into Phospholipid Bilayers

2007

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We have previously demonstrated that some poly(alkylthiophenes) (PATs) are able to increase the electrical conductance of unsupported phospholipid bilayers and have hypothesized that this effect is due to the ability of some PAT side chains to permit stable insertion into the bilayer. We have further proposed the development of long-term intracellular electrodes based on that phenomenon. In this article, we apply molecular dynamics techniques to study the insertion of two model PATs into a patch of a lipid bilayer. Steered molecular dynamics is used to obtain potential trajectories of insertion, followed by umbrella sampling to determine the free-energy change upon insertion. Our results indicate that both branched-side-chain poly(3-(2-ethylhexyl)thiophene) (EHPT) and straightside-chain poly(3-hexylthiophene) (HPT) are able to enter the bilayer but only EHPT can cross the center of the membrane and establish an electrical bridge. HPT penetrates the head groups but is not able to enter the alkyl tail phase. These findings support the feasibility of our electrode concept and raise questions regarding the mechanisms by which branched side chains grant PATs greater solubility in a lipid bilayer environment. The parameters and methods used in this study establish a novel framework for studying these and similar systems, and the results hold promise for the use of EHPT in biosensing and neural interfacing.

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The conformation of poly(3-dodecyl thiophene) within methacrylic polymer matrix

Cited by 5 publications

References 22 publications

Antioxidant Traits of Some Nanocarbon Moieties Integrated in Polymer Materials (a Review)

Antioxidant Traits of Some Nanocarbon Moieties Integrated in Polymer Materials (a Review)

Development and initial testing of an empirical forcefield for simulation of poly(alkylthiophenes)

Computational Modeling of Poly(alkylthiophene) Conductive Polymer Insertion into Phospholipid Bilayers

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