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1.
Langmuir ; 36(34): 10043-10050, 2020 Sep 01.
Artigo em Inglês | MEDLINE | ID: mdl-32787049

RESUMO

The present study investigates the effects of very low concentrations of polypropylene glycol (PPG) on the rheological properties of sodium bis(2-ethylhexyl)sulfosuccinate (AOT) aqueous solutions at the surface for the precise control of foam properties. Langmuir trough experiments and Brewster angle microscopy (BAM) of the AOT monolayer on the surfaces of PPG aqueous solutions indicated that a very low concentration of PPG increased the number of AOT molecules at the surface. Viscoelastic behaviors at the surface and surface tension isotherms in mixed aqueous solutions of AOT and PPG revealed that AOT interacted with PPG in the surface and bulk phase. A modified Ross-Miles method was performed to assess the foam stabilities of AOT aqueous solutions with and without PPG. The stabilization of foam by PPG was attributed to the rheological properties of AOT aqueous solutions at the surface.

2.
Sci Rep ; 8(1): 5203, 2018 Mar 26.
Artigo em Inglês | MEDLINE | ID: mdl-29581479

RESUMO

Understanding charge transports in organic films is important for both fundamental science and practical applications. Here, contributions of off-diagonal (structural) and diagonal (energetic) disorders to charge transports were clarified using molecular-based multiscale simulation. These disorders, important for understanding charge transport in organic systems, are investigated by comparing crystal and amorphous aggregates of N,N'-diphenyl-N,N'-bis(1-naphthyl)-1,1'-biphenyl-4,4'-diamine (NPD). Although NPD has been used as a hole transport material, it also exhibits comparable electron mobility experimentally. The experimental mobility and its electric field dependence in amorphous layers were reasonably reproduced by the multiscale simulation, confirming the electron transport properties of NPD. We assumed that the structural disorder would lower mobilities; however, the mobilities were found to be independent of the degree of structural disorder. Energetic disorder markedly lowered charge mobility instead. Charge migration in crystals was dominated by maximum electronic coupling pairs, whereas small electronic coupling pairs significantly contributed to charge transport in amorphous aggregate.

3.
Biomacromolecules ; 18(6): 1965-1974, 2017 Jun 12.
Artigo em Inglês | MEDLINE | ID: mdl-28505425

RESUMO

Samia cynthia ricini is one of the wild silkworms and its silk fibroin (SF) consists of alternatively repeating poly-l-alanine (PLA) sequences as crystalline domain and glycine-rich sequences as noncrystalline domain; the structure is similar to those of spider silk and other wild silkworm silks. In this paper, we proposed a new staggered model for the packing arrangement of the PLA sequence through the use of the Cambridge Serial Total Energy Package program and a comparison of the observed and calculated chemical shifts of the PLA sequence with the Gauge Including Projector Augmented Wave method. The new model was supported by the interatomic distance information from the cross peaks of Ala Cß dipolar-assisted rotational resonance (DARR) spectrum of the PLA sequences in S. c. ricini SF fiber. In addition, three 13C NMR peaks observed in the ß-sheet region were assigned to the carbons with different environments in the same model, but not assigned to different ß-sheet structures.


Assuntos
Fibroínas/química , Peptídeos/química , Sequência de Aminoácidos , Animais , Bombyx/química , Bombyx/fisiologia , Isótopos de Carbono , Cristalização , Cristalografia , Fibroínas/isolamento & purificação , Espectroscopia de Ressonância Magnética , Conformação Proteica em Folha beta
4.
Angew Chem Int Ed Engl ; 56(14): 3886-3891, 2017 03 27.
Artigo em Inglês | MEDLINE | ID: mdl-28244628

RESUMO

Aluminum-nitrogen six-fold octahedral coordination, [AlN6 ], is unusual and has only been seen in the high-pressure rocksalt-type aluminum nitride or some complex compounds. Herein we report novel nitrides LnAl(Si4-x Alx )N7 Oδ (Ln=La, Sm), the first inorganic compounds with [AlN6 ] coordination prepared via non-high-pressure synthesis. Structure refinements of neutron powder diffraction and single-crystal X-ray diffraction data show that these compounds crystallize in the hexagonal Swedenborgite structure type with P63 mc symmetry where Ln and Al atoms locate in anticuboctahedral and octahedral interstitials, respectively, between the triangular and Kagomé layers of [SiN4 ] tetrahedra. Solid-state NMR data of high-purity La-114 powders confirm the unusual [AlN6 ] coordination. These compounds are the first examples of the "33-114" sub-type in the "114" family. The additional site for over-stoichiometric oxygen in the structure of 114-type compounds was also identified.

5.
Sci Rep ; 6: 39128, 2016 12 21.
Artigo em Inglês | MEDLINE | ID: mdl-28000728

RESUMO

Hopping-type charge transport in an amorphous thin layer composed of organic molecules is simulated by the combined use of molecular dynamics, quantum chemical, and Monte Carlo calculations. By explicitly considering the molecular structure and the disordered intermolecular packing, we reasonably reproduce the experimental hole and electron mobilities and their applied electric field dependence (Poole-Frenkel behaviour) without using any adjustable parameters. We find that the distribution of the density-of-states originating from the amorphous nature has a significant impact on both the mobilities and Poole-Frenkel behaviour. Detailed analysis is also provided to reveal the molecular-level origin of the charge transport, including the origin of Poole-Frenkel behaviour.

6.
Nat Commun ; 6: 8476, 2015 Oct 19.
Artigo em Inglês | MEDLINE | ID: mdl-26477390

RESUMO

Efficient organic light-emitting diodes have been developed using emitters containing rare metals, such as platinum and iridium complexes. However, there is an urgent need to develop emitters composed of more abundant materials. Here we show a thermally activated delayed fluorescence material for organic light-emitting diodes, which realizes both approximately 100% photoluminescence quantum yield and approximately 100% up-conversion of the triplet to singlet excited state. The material contains electron-donating diphenylaminocarbazole and electron-accepting triphenyltriazine moieties. The typical trade-off between effective emission and triplet-to-singlet up-conversion is overcome by fine-tuning the highest occupied molecular orbital and lowest unoccupied molecular orbital distributions. The nearly zero singlet-triplet energy gap, smaller than the thermal energy at room temperature, results in an organic light-emitting diode with external quantum efficiency of 29.6%. An external quantum efficiency of 41.5% is obtained when using an out-coupling sheet. The external quantum efficiency is 30.7% even at a high luminance of 3,000 cd m(-2).

7.
Angew Chem Int Ed Engl ; 53(23): 5800-4, 2014 Jun 02.
Artigo em Inglês | MEDLINE | ID: mdl-24764307

RESUMO

Dimers of partially oxygen-bridged triarylamines were designed and synthesized as hole-transporting materials. X-ray structural analyses revealed that these compounds form on-top π-stacking aggregates in the crystalline state. TRMC measurements showed that high levels of anisotropic charge transport were induced in the direction of the π-stacking. Surprisingly, even in vacuum-deposited amorphous films, these compounds retained some of the face-on π-stacking, thus facilitating an out-of-plane carrier mobility.

8.
Biopolymers ; 101(1): 13-20, 2014 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-23526402

RESUMO

Alanine oligomers provide a key structure for silk fibers from spider and wild silkworms.We report on structural analysis of L-alanyl-L-alanyl-L-alanyl-L-alanine (Ala)4 with anti-parallel (AP) ß-structures using X-ray and solid-state NMR. All of the Ala residues in the (Ala)4 are in equivalent positions, whereas for alanine trimer (Ala)3 there are two alternative locations in a unit cell as reported previously (Fawcett and Camerman, Acta Cryst., 1975, 31, 658-665). (Ala)4 with AP ß-structure is more stable than AP-(Ala)3 due to formation of the stronger hydrogen bonds. The intermolecular structure of (Ala)4 is also different from polyalanine fiber structure, indicating that the interchain arrangement of AP ß-structure changes with increasing alanine sequencelength. Furthermore the precise (1)H positions, which are usually inaccesible by X-ray diffraction method, are determined by high resolution (1)H solid state NMR combined with the chemical shift calculations by the gauge-including projector augmented wave method.


Assuntos
Alanina , Difração de Raios X , Alanina/química , Animais , Characidae , Espectroscopia de Ressonância Magnética , Peptídeos/química , Seda/química
9.
Chem Commun (Camb) ; 48(91): 11199-201, 2012 Nov 25.
Artigo em Inglês | MEDLINE | ID: mdl-23044520

RESUMO

The accurate (1)H positions of alanine tripeptide, A(3), with anti-parallel and parallel ß-sheet structures could be determined by highly resolved (1)H DQMAS solid-state NMR spectra and (1)H chemical shift calculation with gauge-including projector augmented wave calculations.


Assuntos
Alanina/química , Hidrogênio/química , Espectroscopia de Ressonância Magnética , Oligopeptídeos/química , Estrutura Secundária de Proteína
10.
Angew Chem Int Ed Engl ; 50(35): 8016-20, 2011 Aug 22.
Artigo em Inglês | MEDLINE | ID: mdl-21698736

RESUMO

A profusion of phospholes: Diacenaphtho[1,2-b:1',2'-d]phospholes, a new class of arene-fused phosphole π-systems, were synthesized and their structural and electrochemical properties studied. The P-sulfide derivative has a high electron-transporting ability (µ(E) =2.4×10(-3) cm(2) V(-1) s(-1)) in a vacuum-deposited film.

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