Joachim Westerbarkey (Hrsg.) (2010): EndZeitKommunikation. Diskurse der Temporalität. Münster: Lit

Krone, Jan

doi:10.5771/1615-634x-2010--440

Cited by 3 publications

(3 citation statements)

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“…Images were produced using VMD. [22] b) The surface density and vertical span of charge transport networks formed by Ir(ppy) 3 in the films for different Ir(ppy) 3 concentrations. The vertical span distributions were generated using a bin size of 1 nm.…”

Section: Resultsmentioning

confidence: 99%

Revealing the Interplay between Charge Transport, Luminescence Efficiency, and Morphology in Organic Light‐Emitting Diode Blends

Gao

Lee

Burn

et al. 2019

Adv Funct Materials

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Phosphorescent emissive materials in organic light‐emitting diodes (OLEDs) manufactured using evaporation are usually blended with host materials at a concentration of 3–15 wt% to avoid concentration quenching of the luminescence. Here, experimental measurements of hole mobility and photoluminescence are related to the atomic level morphology of films created using atomistic nonequilibrium molecular dynamics simulations mimicking the evaporation process with similar guest concentrations as those used in operational test devices. For blends of fac‐tris[2‐phenylpyridinato‐C2,N]iridium(III) [Ir(ppy)3] in tris(4‐carbazoyl‐9‐ylphenyl)amine (TCTA), it is found that clustering of the Ir(ppy)3 (surface of the molecules within ≈0.4 nm) in the simulated films is directly relatable to the experimentally‐measured hole mobility. Films containing 1–10 wt% of Ir(ppy)3 in TCTA have a mobility of up to two orders of magnitude lower (≈10−6 cm2 V−1 s−1) than the neat TCTA film, which is consistent with the Ir(ppy)3 molecules acting as hole traps due to their smaller ionization potential. Comparison of the simulated film morphologies with the measured photoluminescence properties shows that for luminescence quenching to occur, the Ir(ppy)3 molecules have to have their ligands partially overlapping. Thus, the results show that the effect of guest interactions on charge transport and luminescence are markedly different for OLED light‐emitting layers.

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Section: Resultsmentioning

confidence: 99%

Revealing the Interplay between Charge Transport, Luminescence Efficiency, and Morphology in Organic Light‐Emitting Diode Blends

Gao

Lee

Burn

et al. 2019

Adv Funct Materials

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“…Oxygen and hydrogen atoms are shown in red and white, respectively. The snapshot has been rendered using the visualization tool, VMD [ 40 ] and the iso-surface for oxygen has been generated using QuickSurf [ 41 ] to show clustering. sequence-1, which implies that the bonded interactions at the CG level are not very specifi c to the change in the repeating sequence.…”

Section: Chemical Specifi City At the Cg Levelmentioning

confidence: 99%

How Much Can We Coarse-Grain while Retaining the Chemical Specificity? A Study of Sulfonated Poly(ether ether ketone)

Tripathy

Deshpande

Kumar

2016

Macromol. Theory Simul.

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computer simulation is an effi cient tool. The main aim of such simulations is to probe the system at length and timescale which allows the study of the desired properties, while utilizing minimal computer resource. In this context, generic coarse-grained (CG) models [ 4 ] are quite useful as they aid in the study of specifi c properties with minimal reference to the molecular level picture. Generic models such as bead-spring, freely jointed, and worm-like chain models have been widely used to study polymer melts and solutions, and are capable of leading to general conclusions on their properties. On the other hand, parameterized model Martini [ 5 ] is extensively used in biomolecular simulations, specifi cally in the study of structure and dynamics of lipid membranes. While the former set of models apply to any polymer in general, Martini coarse-grains a molecular system (a specifi c protein, lipid, etc.). ChemicalFor mesoscale structural studies of polymers, obtaining maximum level of coarse-graining that maintains the chemical specifi city is highly desirable. Here we present a systematic coarse-graining study of sulfonated poly(ether ether ketone), sPEEK, and show that a 71:3 coarse-grained (CG) mapping is the maximum possible map within a CG bead-spring model. We perform single chain atomistic simulation on the system to collect various structural distributions, against which the CG potentials are optimized using iterative Boltzmann inversion technique. The potentials thus extracted are shown to reproduce the target distributions for larger single chains as well as for multiple chains. The structure at the atomistic level is shown to be preserved when we back-map the CG system to re-introduce the atomistic details. By using the same CG mapping for another repeat unit sequence of sPEEK, we show that the nature of the effective interaction at the CG level depends strongly on the polymer sequence and cannot be assumed based on the nature of the corresponding atomistic unit. These CG potentials will be the key to future mesoscopic simulations to study the structure of sPEEK based polymer electrolyte membranes.

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“…[52,58,63] A by-product of our FRI rigidity function is the smooth biomolecular surface extracted by setting an isosurface value, including the Gaussian surface as a special case. [30,64] In contrast, LDM, LCD, and WCN do not admit any continuum representation. Additionally, the discrete FRI formulations differ from those of LDM, LCD, and WCN by admitting the diagonal term in the summation.…”

Section: Introductionmentioning

confidence: 99%

Flexibility–rigidity index for protein–nucleic acid flexibility and fluctuation analysis

et al. 2016

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Protein-nucleic acid complexes are important for many cellular processes including the most essential function such as transcription and translation. For many protein-nucleic acid complexes, flexibility of both macromolecules has been shown to be critical for specificity and/or function. Flexibility-rigidity index (FRI) has been proposed as an accurate and efficient approach for protein flexibility analysis. In this work, we introduce FRI for the flexibility analysis of protein-nucleic acid complexes. We demonstrate that a multiscale strategy, which incorporates multiple kernels to capture various length scales in biomolecular collective motions, is able to significantly improve the state of art in the flexibility analysis of protein-nucleic acid complexes. We take the advantage of the high accuracy and scriptOfalse(Nfalse) computational complexity of our multiscale FRI method to investigate the flexibility of ribosomal subunits, which is difficult to analyze by alternative approaches. An anisotropic FRI approach, which involves localized Hessian matrices, is utilized to study the translocation dynamics in an RNA polymerase.

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Joachim Westerbarkey (Hrsg.) (2010): EndZeitKommunikation. Diskurse der Temporalität. Münster: Lit

Cited by 3 publications

References 0 publications

Revealing the Interplay between Charge Transport, Luminescence Efficiency, and Morphology in Organic Light‐Emitting Diode Blends

Revealing the Interplay between Charge Transport, Luminescence Efficiency, and Morphology in Organic Light‐Emitting Diode Blends

How Much Can We Coarse-Grain while Retaining the Chemical Specificity? A Study of Sulfonated Poly(ether ether ketone)

Flexibility–rigidity index for protein–nucleic acid flexibility and fluctuation analysis

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