Polyaniline–water interactions: A theoretical investigation with the polarisable continuum model

Romanova, Julia; Petrova, Jordanka; Tadjer, Alia; Gospodinova, Natalia

doi:10.1016/j.synthmet.2010.02.025

Cited by 29 publications

(23 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Romanova et al [10] studied the interaction of water with poly aniline emeraldine salt. They reported that the geometry and electronic structure of the emeraldine salt depend on the dielectric properties of the medium.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

Rad

Nasimi

Jafari

et al. 2015

Sensors and Actuators B: Chemical

118

View full text Add to dashboard Cite

Section: Introductionmentioning

confidence: 99%

Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

Rad

Nasimi

Jafari

et al. 2015

Sensors and Actuators B: Chemical

118

View full text Add to dashboard Cite

“…[ 10 ] The modeling in the NVT (canonical) ensemble was performed using the LAMMPS (Large-Scale Atomic/Molecular Massively Parallel Simulator) software package [ 11 ] with a real-space non-bonded cutoff of 20 Å and the particle-particle particle-mesh solver for electrostatics. Natural bond orbital (NBO) analysis charges, including the solvent effect on the charge-density distribution by means of polarizable continuum model, were taken from work by Romanova et al [ 12 ] A Langevin thermostat (the damping parameter is 50 fs) was used to maintain a constant temperature. direction in J-like supramolecular assemblies should be ensured either by direct intermolecular hydrogen bonds or by means of water molecules intercalation whereas ππ stacking is perpendicular to fi bril direction.…”

Section: Introductionmentioning

confidence: 99%

J‐Like Supramolecular Assemblies of Polyaniline in Water

Omelchenko

Tomšík

Zhigunov

et al. 2013

Macro Chemistry & Physics

View full text Add to dashboard Cite

The consideration of polyaniline (PANI) as a supramolecular assembly similar to J-aggregates of dyes is proposed. Fibrils with a length of more than 100 nm and a diameter of about 4 nm are formed in water during aniline polymerization, as shown by small-angle X-ray scattering. Long-wavelength absorption of the fi brils, redshifted with respect to highly crystalline PANI fi lm supports the idea about the formation of J-aggregates. Their formation, similar to dyes, is promoted by the addition of a sulfonated polyelectrolyte and becomes more pronounced with an increase of the molar mass of the polyelectrolyte. Self-organization of aniline oligomers in a polar environment is confi rmed by atomistic molecular dynamics simulations.

show abstract

“…A promising solution to address these challenging issues is the application of molecular-based computational approaches. Conductive polymers for various applications can be evaluated and selected using purely computational approaches, which have generally focused on the development of a fundamental electronic- and atomic-level description to provide insight into the structure and properties of materials 14 15 16 17 18 19 . For instance, Varela-Álvarez et al 16 17 evaluated the effect the chain length and number of monomers on the electronic properties of polyaniline.…”

mentioning

confidence: 99%

First-principles study of the effect of functional groups on polyaniline backbone

Chen

Jiang

Liang

et al. 2015

Sci Rep

View full text Add to dashboard Cite

We present a first-principles density functional theory study focused on how the chemical and electronic properties of polyaniline are adjusted by introducing suitable substituents on a polymer backbone. Analyses of the obtained energy barriers, reaction energies and minimum energy paths indicate that the chemical reactivity of the polyaniline derivatives is significantly enhanced by protonic acid doping of the substituted materials. Further study of the density of states at the Fermi level, band gap, HOMO and LUMO shows that both the unprotonated and protonated states of these polyanilines are altered to different degrees depending on the functional group. We also note that changes in both the chemical and electronic properties are very sensitive to the polarity and size of the functional group. It is worth noting that these changes do not substantially alter the inherent chemical and electronic properties of polyaniline. Our results demonstrate that introducing different functional groups on a polymer backbone is an effective approach to obtain tailored conductive polymers with desirable properties while retaining their intrinsic properties, such as conductivity.

show abstract

Polyaniline–water interactions: A theoretical investigation with the polarisable continuum model

Cited by 29 publications

References 36 publications

Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

J‐Like Supramolecular Assemblies of Polyaniline in Water

First-principles study of the effect of functional groups on polyaniline backbone

Contact Info

Product

Resources

About