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Register a new userUnderstanding, Quantifying, and Controlling the Molecular Ordering of Semi-conducting Polymers: From Novices to Experts and Amorphous to Perfect Crystals
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Molecular packing, crystallinity, and texture of semiconducting polymers are often critical to performance. Although frame-works exist to quantify the ordering, interpretations are often just qualitative, resulting in imprecise and liberal use of terminology. Here, we reemphasize the continuity of the degree of molecular ordering and advocate that a more nuanced and consistent terminology is used with regards to crystallinity, semicyrstallinity, paracrystallinity, crystallite/aggregate, and related characteristics. We are motivated in part by our own imprecise and inconsistent use of terminology and the need to have a primer or tutorial reference to teach new group members. We show that a deeper understanding can be achieved by combining grazing-incidence wide-angle X-ray scattering and differential scanning calorimetry. We classify a broad range of representative polymers into four proposed categories based on the quantitative analysis of molecular order based on the paracrystalline disorder parameter (g). A small database is presented for over 10 representative conjugated and insulating polymers ranging from amorphous to semicrystalline. Finally, we outline the challenges to rationally design perfect polymer crystals and propose a new molecular design approach that envisions conceptual molecular grafting that is akin to strained and unstrained hetero-epitaxy in classic (compound) semiconductors thin film growth.
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The comprehension of business process models is crucial for enterprises. Prior research has shown that children as well as adolescents perceive and interpret graphical representations in a different manner compared to grown-ups. To evaluate this, observations in the context of business process models are presented in this paper obtained from a study on visual literacy in cultural education. We demonstrate that adolescents without expertise in process model comprehension are able to correctly interpret business process models expressed in terms of BPMN 2.0. In a comprehensive study, n = 205 learners (i.e., pupils at the age of 15) needed to answer questions related to process models they were confronted with, reflecting different levels of complexity. In addition, process models were created with varying styles of element labels. Study results indicate that an abstract description (i.e., using only alphabetic letters) of process models is understood more easily compared to concrete or pseudo} descriptions. As benchmark, results are compared with the ones of modeling experts (n = 40). Amongst others, study findings suggest using abstract descriptions in order to introduce novices to process modeling notations. With the obtained insights, we highlight that process models can be properly comprehended by novices.
Using a coarse-grained bead-spring model for semi-flexible macromolecules forming a polymer brush, structure and dynamics of the polymers is investigated, varying chain stiffness and grafting density. The anchoring condition for the grafted chains is chosen such that their first bonds are oriented along the normal to the substrate plane. Compression of such a semi-flexible brush by a planar piston is observed to be a two-stage process: for small compressions the chains contract by buckling deformation whereas for larger compression the chains exhibit a collective (almost uniform) bending deformation. Thus, the stiff polymer brush undergoes a 2-nd order phase transition of collective bond reorientation. The pressure, required to keep the stiff brush at a given degree of compression, is thereby significantly smaller than for an otherwise identical brush made of entirely flexible polymer chains! While both the brush height and the chain linear dimension in the z-direction perpendicular to the substrate increase monotonically with increasing chain stiffness, lateral (xy) chain linear dimensions exhibit a maximum at intermediate chain stiffness. Increasing the grafting density leads to a strong decrease of these lateral dimensions, compatible with an exponential decay. Also the recovery kinetics after removal of the compressing piston is studied, and found to follow a power-law / exponential decay with time. A simple mean-field theoretical consideration, accounting for the buckling/bending behavior of semi-flexible polymer brushes under compression, is suggested.
The eventual exploitation of one-dimensional nanomaterials yet needs the development of scalable, high yield, homogeneous, and environmentally friendly methods able to meet the requirements for the fabrication of under design functional nanomaterials. In this article, we demonstrate a vacuum and plasma one-reactor approach for the synthesis of the fundamental common element in solar energy and optoelectronics, i.e. the transparent conducting electrode but in the form of nanotubes and nanotrees architectures. Although the process is generic and can be used for a variety of TCOs and wide-bandgap semiconductors, we focus herein on Indium Doped Tin Oxide (ITO) as the most extended in the previous applications. This protocol combines widely applied deposition techniques such as thermal evaporation for the formation of organic nanowires serving as 1D and 3D soft templates, deposition of polycrystalline layers by magnetron sputtering, and removal of the template by simply annealing under mild vacuum conditions. The process variables are tuned to control the stoichiometry, morphology, and alignment of the ITO nanotubes and nanotrees. Four-probe characterization reveals the improved lateral connectivity of the ITO nanotrees and applied on individual nanotubes shows resistivities as low as 3.5 +/- 0.9 x 10-4 {Omega}.cm, a value comparable to single-crystalline counterparts. The assessment of diffuse reflectance and transmittance in the UV-VIS range confirms the viability of the supported ITO nanotubes as a random optical media working as strong scattering layers. Further ability to form ITO nanotrees opens the path for practical applications as ultra-broadband absorbers in the NIR. The demonstrated low resistivity and optical properties of these ITO nanostructures open the way for their use in LEDs, IR shield, energy harvesting, nanosensors, and photoelectrochemical applications
The relaxation dynamics and thermodynamic properties of supercooled and glassy gambogic acid are investigated using both theory and experiment. We measure the temperature dependence of the relaxation times in three polymorphs (alpha-, beta-, and gamma-form). To gain insight into the relaxation processes, we propose a theoretical approach to quantitatively understand nature of these three relaxations. The alpha-relaxation captures cooperative motions of molecules while the beta-process is mainly governed by local dynamics of a single molecule within the cage formed by its nearest neighbors. Based on quantitative agreement between theory and experimental data, our calculations clearly indicate that the beta-process is a precursor of the structural relaxation and intramolecular motions are responsible for the gamma-relaxation. Moreover, the approach is exploited to study effects of the heating process on alpha relaxation. We find that the heating rate varies logarithmically with Tg and 1000/Tg. These variations are qualitatively consistent with many prior studies.
Topological defects play a prominent role in the physics of two-dimensional materials. When driven out of equilibrium in active nematics, disclinations can acquire spontaneous self-propulsion and drive self-sustained flows upon proliferation. Here we construct a general hydrodynamic theory for a two-dimensional active nematic interrupted by a large number of such defects. Our equations describe the flows and spatio-temporal defect chaos characterizing active turbulence, even close to the defect unbinding transition. At high activity, nonequilibrium torques combined with many-body screening cause the active disclinations to spontaneously break rotational symmetry forming a collectively moving defect ordered polar liquid. By recognizing defects as the relevant quasiparticle excitations, we construct a comprehensive phase diagram for two-dimensional active nematics. Using our hydrodynamic approach, we additionally show that activity gradients can act like electric fields, driving the sorting of topological charge. This demonstrates the versatility of our continuum model and its relevance for quantifying the use of spatially inhomogeneous activity for controlling active flows and for the fabrication of active devices with targeted transport capabilities.
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