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31.
Farida Kachapova Ilias Kachapov 《International Journal of Mathematical Education in Science & Technology》2013,44(7):963-971
This article describes some misconceptions about random variables and related counter-examples, and makes suggestions about teaching initial topics on random variables in general form instead of doing it separately for discrete and continuous cases. The focus is on post-calculus probability courses. 相似文献
32.
The petroleum ether and chloroform extracts of the root of Piper chaba showed antimicrobial, antileishmanial and cytotoxic activities. Further bioactivity-guided fractionation led to the isolation of Bornyl piperate (1), piperlonguminine (2) and piperine (3). This is the first report of isolation of compounds (1) and (2) from P. chaba. It was observed that the isolated compounds (1 and 2) showed potent antifungal activity when compared with standard drug Nystatin, and significant cytotoxic activity with the IC?? values of 0.76 and 0.83?μg?mL?1, respectively. These compounds were also found to have weak antibacterial and antileishmanial activities. This is the first report about the antileishmanial activity of Piper isolates. 相似文献
33.
Anna S. Bondarenko Ilias Patmanidis Riccardo Alessandri Paulo C. T. Souza Thomas L. C. Jansen Alex H. de Vries Siewert J. Marrink Jasper Knoester 《Chemical science》2020,11(42):11514
Supramolecular aggregates of synthetic dye molecules offer great perspectives to prepare biomimetic functional materials for light-harvesting and energy transport. The design is complicated by the fact that structure–property relationships are hard to establish, because the molecular packing results from a delicate balance of interactions and the excitonic properties that dictate the optics and excited state dynamics, in turn sensitively depend on this packing. Here we show how an iterative multiscale approach combining molecular dynamics and quantum mechanical exciton modeling can be used to obtain accurate insight into the packing of thousands of cyanine dye molecules in a complex double-walled tubular aggregate in close interaction with its solvent environment. Our approach allows us to answer open questions not only on the structure of these prototypical aggregates, but also about their molecular-scale structural and energetic heterogeneity, as well as on the microscopic origin of their photophysical properties. This opens the route to accurate predictions of energy transport and other functional properties.Multiscale modeling resolves the molecular structure of a synthetic light-harvesting complex, unraveling the microscopic origin of its photophysical properties.Supramolecular structures may self-assemble from a variety of building blocks, resulting in a wide range of advanced materials with attractive biomimetic, sensing, catalytic, optoelectronic and photonic functionalities.1–10 The close-packed nanoscale organization of the individual molecules within a supramolecular system, held together via noncovalent interactions, gives rise to the aggregate''s (collective) properties. Assemblies consisting of dye molecules often exhibit unique collective optical properties and are of interest for opto-electronic applications as well as artificial light-harvesting complexes that mimic natural antenna systems of photosynthetic bacteria and plants.11–13 For example, chlorosomal antenna complexes of photosynthetic green sulfur bacteria are self-assembled into multilayer tubular structures having bacteriochlorophyll pigments as building blocks.14–16 The structure of these antenna complexes and the underlying molecular arrangement ensures that the process of light-harvesting and excitation energy transport is very efficient, even under extremely low light conditions.17,18 The quest to recreate such efficiency under laboratory conditions has sparked numerous studies of synthetic self-assembled systems mimicking natural chlorosomes, e.g. using porphyrins,19 zinc chlorin,20 and cyanine dyes.21 Of particular interest are the tubular aggregates of 3,3′-bis(2-sulfopropyl)-5,5′,6,6′-tetrachloro-1,1′-dioctylbenzimidacarbocyanine (C8S3).22–25 Cryo-TEM reveals a hierarchy of supramolecular architectures, including double-walled nanotubes; under certain conditions, bundles of nanotubes arise.26 Thus, this system allows for the occurrence of electronic excitation energy transport at various levels: within one wall, between walls of one tube, and between different tubes, similar to the situation in natural systems.27,28To understand how such supramolecular systems work, as well as propose design rules for new materials, it is essential to determine the relationship between molecular structure and optical properties. Current experimental techniques, however, are unable to resolve the structure at the molecular level. This, in combination with the sensitivity of spectral properties to the details of the molecular packing, leads to a crucial role for theoretical modeling.29 For example, molecular dynamics (MD) simulations have been used to predict the molecular packing within a variety of supramolecular assemblies.30–34 However, synthetic amphiphiles with aromatic groups, such as cyanine dyes—often used to prepare aggregates with optical functionality—tend to fall into kinetic traps during spontaneous self-assembly simulations and the packing of the aromatic chromophores remains highly disordered on the accessible time scale, leading to predicted (optical) spectra that are not consistent with experimental data.35 This problem can be overcome by building assemblies based upon proposed architectures and assessing their stability in relatively short MD simulations.36–38 The drawback of this approach is the requirement of a thorough understanding of what to use as a starting point and how to validate the structure. In any case, proper validation requires the modeling of the optical spectra of the obtained structure, and finally, comparing it to the experiment. The demanding character of such methods explains why an important role is played by phenomenological modeling, in which a molecular packing is guessed and the optics is obtained from parametrizing an exciton model that describes the collective excited states of the assembly with interactions dictated by the guessed packing. By comparing the calculated spectra to experimental ones, the structure and exciton model may be fine-tuned. While this method has been successful in describing spectra,23,39 it is limited in its predictive power and also lacks access to essential microscopic parameters, such as tuning of the optical excitation energies imposed by the environment, disorder in these energies and structural heterogeneity.In this work, we use an advanced multiscale approach to determine structure–optical property relationships for the C8S3 double-walled nanotubes, guided by comparison to experiments. The optical spectrum of these aggregates, in which multiple exciton peaks may be discerned, suggests a rather complex underlying molecular packing. This fact, combined with their sheer size going up to many thousands of molecules, makes these systems exceptionally challenging to resolve and leaves important questions concerning structure–function relationships unanswered or under debate, for instance the origin of the splitting between the two lowest-energy spectral bands.23,38 Here, we answer these questions by iteratively combining MD simulations to capture the details of molecular packing and structural disorder, an exciton Hamiltonian approach to calculate optical signatures, and explicit microelectrostatic calculations to estimate energetic disorder and solvent shifts. Previous attempts to reveal the structure of cyanine-based nanotubes were limited to small-scale system sizes,37,38 modeling optical features phenomenologically rather than using atomistic information38 or featuring simpler, single-walled systems.37 In addition to answering important questions for the C8S3 double-walled nanotubes, our study opens the way to explain and predict at an unprecedented level of detail the functional properties of other highly complex molecular materials. 相似文献
34.
Juan P. Mora-Fuentes Ilias Papadopoulos Dominik Thiel Dr. Roberto Álvarez-Boto Dr. Diego Cortizo-Lacalle Prof. Dr. Timothy Clark Prof. Dr. Manuel Melle-Franco Prof. Dr. Dirk M. Guldi Prof. Dr. Aurelio Mateo-Alonso 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(3):1129-1133
Singlet fission has emerged as a promising strategy to avoid the loss of extra energy through thermalization in solar cells. A family of dimers consisting of nitrogen-doped pyrene-fused acenes that undergo singlet fission with triplet quantum yields as high as 125 % are presented. They provide new perspectives for nitrogenated polycyclic aromatic hydrocarbons and for the design of new materials for singlet fission. 相似文献
35.
36.
Ilias Y Rudaz S Mathieu P Christen P Veuthey JL 《Journal of separation science》2005,28(17):2293-2300
A headspace solid-phase microextraction combined with GC-MS method was developed for the extraction and analysis of cannabinoids from Cannabis samples. Different commercially available fibres were evaluated; polydimethylsiloxane 100 microm was selected as the most efficient one. In order to enhance sensitivity and reduce analysis time, the sampling temperature was studied and it showed that extraction should be performed at a high temperature (150 degrees C). In relation with the high lipophilicity of cannabinoids, a relatively long desorption time (3 min) was necessary to ensure a total transfer from the fibre into the injection port of the gas chromatograph. The method was finally applied to the extraction of Swiss marijuana samples from different regions. Data treatment by principal component analysis and hierarchical cluster analysis allowed a discrimination of the different batches. 相似文献
37.
38.
Consider a general system (or subsystem) with a single queue. In this context, we compare three different disciplines:ROS (Random Order of Service),RI (Random Insertion), andRAP (Randomly Assigned Priorities). The first of these (ROS) is a classical discipline; the other two are introduced in this paper. It turns out that the waiting time distributions for two of these disciplines are exactly the same, while the third discipline has strikingly different characteristics.Work done by this author while he was with IBM Zurich Research Laboratory. 相似文献
39.
In this work we investigate the linear and nonlinear coupling properties of a novel multicore circular dielectric waveguide. The proposed device consists of a circular central core and many circular sectoral cores at the periphery, while the whole structure can be considered as a nonlinear multicore composite optical coupler. Hybrid guided modes in a circular sectoral dielectric waveguide are derived using circular harmonic expansion for the electromagnetic fields and the Point Matching Method (PMM) for the application of boundary conditions. Several cases are investigated varying some of the parameters of the geometry and the optical frequency in order to produce dispersion diagrams. In advance, the electric and magnetic field distributions for the fundamental guided modes are produced, while linear and nonlinear coupling coefficients as well as the sectoral waveguide mode effective area are derived. 相似文献
40.
Nikos Kanakaris Nikolaos Giarelis Ilias Siachos Nikos Karacapilidis 《Entropy (Basel, Switzerland)》2021,23(6)
We consider the prediction of future research collaborations as a link prediction problem applied on a scientific knowledge graph. To the best of our knowledge, this is the first work on the prediction of future research collaborations that combines structural and textual information of a scientific knowledge graph through a purposeful integration of graph algorithms and natural language processing techniques. Our work: (i) investigates whether the integration of unstructured textual data into a single knowledge graph affects the performance of a link prediction model, (ii) studies the effect of previously proposed graph kernels based approaches on the performance of an ML model, as far as the link prediction problem is concerned, and (iii) proposes a three-phase pipeline that enables the exploitation of structural and textual information, as well as of pre-trained word embeddings. We benchmark the proposed approach against classical link prediction algorithms using accuracy, recall, and precision as our performance metrics. Finally, we empirically test our approach through various feature combinations with respect to the link prediction problem. Our experimentations with the new COVID-19 Open Research Dataset demonstrate a significant improvement of the abovementioned performance metrics in the prediction of future research collaborations. 相似文献