Conduction and Electrostriction of Polymers Induced by High Electric Fields

Karahka, Markus; Kreuzer, H. J.

doi:10.3390/polym3010051

Cited by 8 publications

(4 citation statements)

References 31 publications

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“…We first examine the structural variations of water whiskers under external electric field. In line with previous studies, − all of the optimized geometries for the water clusters are found to be cyclic under zero electric field, except for the water dimer, which is linear. In contrast, under high external electric fields, the initially cyclic water clusters are all converted to water whiskers that are characterized by compressed linear chain structures.…”

Section: Resultssupporting

confidence: 91%

“…Rai et al used DFT to examine larger water clusters (H 2 O) n with n = 6–8 and found that the overall effect of the external electric field is to open up three-dimensional morphologies of water clusters to form linear, branched, or netlike structures . Very recently, Kreuzer’s group presented a detailed theoretical analysis on the basis of DFT for long whiskers with up to 12 water molecules, which substantiates the formation of water whiskers in high electric fields. , …”

Section: Introductionmentioning

confidence: 98%

“…31 Very recently, Kreuzer's group presented a detailed theoretical analysis on the basis of DFT for long whiskers with up to 12 water molecules, which substantiates the formation of water whiskers in high electric fields. 32,33 Despite these pioneering studies on the structural conversion from water clusters to water whiskers under the influence of external electric fields, a fundamental understanding of the nature of intermolecular interactions is still lacking. The main questions are as follows: Is the nature of H-bonds in water whiskers different from that in water clusters?…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Electric Field Effects on the Intermolecular Interactions in Water Whiskers: Insight from Structures, Energetics, and Properties

Bai

et al. 2015

J. Phys. Chem. A

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Modulation of intermolecular interactions in response to external electric fields could be fundamental to the formation of unusual forms of water, such as water whiskers. However, a detailed understanding of the nature of intermolecular interactions in such systems is lacking. In this paper, we present novel theoretical results based on electron correlation calculations regarding the nature of H-bonds in water whiskers, which is revealed by studying their evolution under external electric fields with various field strengths. We find that the water whiskers consisting of 2-7 water molecules all have a chain-length dependent critical electric field. Under the critical electric field, the most compact chain structures are obtained, featuring very strong H-bonds, herein referred to as covalent H-bonds. In the case of a water dimer whisker, the bond length of the novel covalent H-bond shortens by 25%, the covalent bond order increases by 9 times, and accordingly the H-bond energy is strengthened by 5 times compared to the normal H-bond in a (H2O)2 cluster. Below the critical electric field, it is observed that, with increasing field strength, H-bonding orbitals display gradual evolutions in the orbital energy, orbital ordering, and orbital nature (i.e., from typical π-style orbital to unusual σ-style double H-bonding orbital). We also show that, beyond the critical electric field, a single water whisker may disintegrate to form a loosely bound zwitterionic chain due to a relay-style proton transfer, whereas two water whiskers may undergo intermolecular cross-linking to form a quasi-two-dimensional water network. Overall, these results help shed new insight on the effects of electric fields on water whisker formation.

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Section: Resultssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Electric Field Effects on the Intermolecular Interactions in Water Whiskers: Insight from Structures, Energetics, and Properties

Bai

et al. 2015

J. Phys. Chem. A

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“…Conjugated polythiophenes have received significant attention recently due to their nonlinear optical properties, electro-conductivity, and other valuable properties. They can be employed in electrical components such as organic field-effect transistors (OFETs) and organic solar cells (OSCs) [ 1 , 2 , 3 , 4 , 5 ]. However, the processability and solubility of unsubstituted polythiophene is poor.…”

Section: Introductionmentioning

confidence: 99%

Enzyme-Catalyzed Synthesis of Water-Soluble Conjugated Poly[2-(3-thienyl)-Ethoxy-4-Butylsulfonate]

et al. 2016

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An environmentally friendly water-soluble conjugated polythiophene poly[2-(3-thienyl)-ethoxy-4-butylsulfonate] (PTEBS) has been found to be effective for making hybrid solar cells. In this work, we first report the enzyme-catalyzed polymerization of (3-thienyl)-ethoxy-4-butylsulfonate (TEBS) using horseradish peroxidase (HRP) enzyme as a catalyst and hydrogen peroxide (H 2 O 2 ) as an oxidant in an aqueous buffer. This enzyme-catalyzed polymerization is a "green synthesis process" for the synthesis of water-soluble conjugated PTEBS, the benefits of which include a simple setting, high yields, and an environmentally friendly route. Fourier transform infrared spectra (FTIR) and UV-Vis absorption spectra confirm the successful enzyme-catalyzed polymerization of TEBS. The thermo gravimetric (TG) data show the obtained PTEBS is stable over a fairly high range of temperatures. The present PTEBS has a good solubility in water and ethanol, and photoluminescence quenching of PTEBS/titanium dioxide (TiO 2 ) composite implies that the excitons dissociate and separate successfully at the interface of PTEBS and TiO 2 , which help to build solar cells using green processing methods.

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Probing the Electric Field Response of a Water Molecule Confined in Small Carbon Nanocages: A Density Functional Theory Investigation

Rai,

Rai

2024

ChemPhysChem

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We consider a water molecule under tight confinement in the small‐sized fullerenes (C28, C30, C32) within the density functional theory (DFT) calculations with suitable exchange‐correlation functionals. Such nanoscopic molecular cages provide an ideal setup to study their characteristic properties not present in the condensed phase. The water molecule entirely loses its feature of typical water when it is confined in small fullerenes of size equal to C30 or smaller, in which the asymmetric O‐H stretching vibration occurs at a lower wavenumber than the symmetric stretching. We study the response of the confined water molecule to the applied electric fields in terms of change in geometrical parameters, NMR spin‐spin coupling constants, dipole moment, HOMO‐LUMO (HL) gap, and vibrational frequency shift. The electric field shielding property of small‐sized fullerene cages is explored and found to be strongly correlated with the HL gap. Since the electric field modulates the gap to decrease generally, shielding efficiency varies with field strength, thereby making large fields better shielded than small fields for the small penetration factor at large fields. The results that hold significance for technological applications are discussed.

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Conduction and Electrostriction of Polymers Induced by High Electric Fields

Cited by 8 publications

References 31 publications

Electric Field Effects on the Intermolecular Interactions in Water Whiskers: Insight from Structures, Energetics, and Properties

Electric Field Effects on the Intermolecular Interactions in Water Whiskers: Insight from Structures, Energetics, and Properties

Enzyme-Catalyzed Synthesis of Water-Soluble Conjugated Poly[2-(3-thienyl)-Ethoxy-4-Butylsulfonate]

Probing the Electric Field Response of a Water Molecule Confined in Small Carbon Nanocages: A Density Functional Theory Investigation

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