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41.
42.
A. Hollander L. Hessels P. de Voogt D. van de Meent 《SAR and QSAR in environmental research》2013,24(5-6):457-468
In standard multimedia mass balance models, the soil compartment is modeled as a box with uniform concentrations, which often does not correspond with actual field situations. Therefore, the theoretically expected decrease of soil concentrations with depth was implemented in the multimedia model SimpleBox 3.0. The effects of this implementation on the model outcomes were explored for nine compounds in four environmental compartments. For compounds with a low penetration depth, the new model predicts substantially higher or lower concentrations in the vegetation compartment than the old model. For those compounds, predicted concentrations in surface water and air were higher in the new model, but the deviations from the old model were smaller than in the vegetation compartment. For compounds with a large penetration depth, the model adaptations show little effect. No field study was carried out to validate the results of the model calculations, but we did collect measured data on concentrations in vertical soil profiles from literature. According to those data, we concluded that the implementation of depth dependent soil concentrations might be a useful extension for steady state multimedia mass balance models. More field study has to be carried out to validate the model outcomes. 相似文献
43.
We consider sequences of random variables whose probability generating functions have only roots on the unit circle, which has only been sporadically studied in the literature. We show that the random variables are asymptotically normally distributed if and only if the fourth central and normalized (by the standard deviation) moment tends to 3, in contrast to the common scenario for polynomials with only real roots for which a central limit theorem holds if and only if the variance is unbounded. We also derive a representation theorem for all possible limit laws and apply our results to many concrete examples in the literature, ranging from combinatorial structures to numerical analysis, and from probability to analysis of algorithms. © 2013 Wiley Periodicals, Inc. Random Struct. Alg., 46,707–738, 2015 相似文献
44.
Alexandra Bod Lilla Radvnyi Tams Kszegi Rita Csepregi Dvid U. Nagy gnes Farkas Marianna Kocsis 《Molecules (Basel, Switzerland)》2021,26(9)
Melissopalynology, antioxidant capacity and mineral and toxic element contents were analyzed in eight types of Hungarian honeys. Based on color, two groups were distinguished: light honeys comprised acacia, amorpha, phacelia and linden honeys; while dark honeys included sunflower, chestnut, fennel and sage honeys, with 100 to 300 and 700 to 1500 mAU, respectively. The unifloral origin of each sample was supported using pollen analysis. The absorbance of honey correlated positively with antioxidant capacity determined by three different methods (TRC, DPPH, ORAC), and also with mineral content. The exception was the light amber linden honey with significantly higher K content and antiradical activity than other light honeys. The Mn, Zn and Fe contents were the highest in chestnut, sunflower and fennel honeys, respectively. The black meadow sage honey performed best regarding the content of other elements and antioxidant activity. The concentrations of several toxic elements were below the detection limit in the samples, indicating their good quality. The principal component analysis (PCA) revealed correlations between different antioxidant assays and minerals, and furthermore, confirmed the botanical authentication of the honeys based on the studied parameters. To our best knowledge, the present study is the first to provide a complex analysis of quality parameters of eight unifloral Hungarian honeys. 相似文献
45.
We investigate the full counting statistics of a voltage-driven normal metal(N)–superconductor(S) contact. In the low-bias regime below the superconducting gap, the NS contact can be mapped onto a purely normal contact, albeit with doubled voltage and counting fields. Hence in this regime the transport characteristics can be obtained by the corresponding substitution of the normal metal results. The elementary processes are single Andreev transfers and electron- and hole-like Andreev transfers. Considering Lorentzian voltage pulses we find an optimal quantization for half-integer Levitons. 相似文献
46.
Errami J Peyrard M Theodorakopoulos N 《The European physical journal. E, Soft matter》2007,23(4):397-411
We report model calculations on DNA single strands which describe the equilibrium dynamics and kinetics of hairpin formation
and melting. Modeling is at the level of single bases. Strand rigidity is described in terms of simple polymer models; alternative
calculations performed using the freely rotating chain and the discrete Kratky-Porod models are reported. Stem formation is
modeled according to the Peyrard-Bishop-Dauxois Hamiltonian. The kinetics of opening and closing is described in terms of
a diffusion-controlled motion in an effective free-energy landscape. Melting profiles, dependence of melting temperature on
loop length, and kinetic time scales are in semiquantitative agreement with experimental data obtained from fluorescent DNA
beacons forming poly(T) loops. Variation in strand rigidity is not sufficient to account for the large activation enthalpy
of closing and the strong loop length dependence observed in hairpins forming poly(A) loops. Implications for modeling single
strands of DNA or RNA are discussed. 相似文献
47.
Xin Li Dr. Shuo-Qing Zhang Li-Cheng Xu Prof. Dr. Xin Hong 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(32):13355-13361
Radical C−H bond functionalization provides a versatile approach for elaborating heterocyclic compounds. The synthetic design of this transformation relies heavily on the knowledge of regioselectivity, while a quantified and efficient regioselectivity prediction approach is still elusive. Herein, we report the feasibility of using a machine learning model to predict the transition state barrier from the computed properties of isolated reactants. This enables rapid and reliable regioselectivity prediction for radical C−H bond functionalization of heterocycles. The Random Forest model with physical organic features achieved 94.2 % site accuracy and 89.9 % selectivity accuracy in the out-of-sample test set. The prediction performance was further validated by comparing the machine learning results with additional substituents, heteroarene scaffolds and experimental observations. This work revealed that the combination of mechanism-based computational statistics and machine learning model can serve as a useful strategy for selectivity prediction of organic transformations. 相似文献
48.
Prof. Dr. Ronald Griessen Dr. Christiaan Boelsma Herman Schreuders Prof. Dr. Chase P. Broedersz Dr. Robin Gremaud Prof. Dr. Bernard Dam 《Chemphyschem》2020,21(15):1632-1643
Enthalpy-entropy compensation (EEC) is very often encountered in chemistry, biology and physics. Its origin is widely discussed since it would allow, for example, a very accurate tuning of the thermodynamic properties as a function of the reactants. However, EEC is often discarded as a statistical artefact, especially when only a limited temperature range is considered. We show that the likeliness of a statistical origin of an EEC can be established with a compensation quality factor (CQF) that depends only on the measured enthalpies and entropies and the experimental temperature range. This is directly derived from a comparison of the CQF with threshold values obtained from a large number of simulations with randomly generated Van ‘t Hoff plots. The value of CQF is furthermore a direct measure of the existence of a genuine isoequilibrium or isokinetic relationship. 相似文献
49.
50.
In previous research, we showed that ‘texts that tell a story’ exhibit a statistical structure that is not Maxwell–Boltzmann but Bose–Einstein. Our explanation is that this is due to the presence of ‘indistinguishability’ in human language as a result of the same words in different parts of the story being indistinguishable from one another, in much the same way that ’indistinguishability’ occurs in quantum mechanics, also there leading to the presence of Bose–Einstein rather than Maxwell–Boltzmann as a statistical structure. In the current article, we set out to provide an explanation for this Bose–Einstein statistics in human language. We show that it is the presence of ‘meaning’ in ‘texts that tell a story’ that gives rise to the lack of independence characteristic of Bose–Einstein, and provides conclusive evidence that ‘words can be considered the quanta of human language’, structurally similar to how ‘photons are the quanta of electromagnetic radiation’. Using several studies on entanglement from our Brussels research group, we also show, by introducing the von Neumann entropy for human language, that it is also the presence of ‘meaning’ in texts that makes the entropy of a total text smaller relative to the entropy of the words composing it. We explain how the new insights in this article fit in with the research domain called ‘quantum cognition’, where quantum probability models and quantum vector spaces are used in human cognition, and are also relevant to the use of quantum structures in information retrieval and natural language processing, and how they introduce ‘quantization’ and ‘Bose–Einstein statistics’ as relevant quantum effects there. Inspired by the conceptuality interpretation of quantum mechanics, and relying on the new insights, we put forward hypotheses about the nature of physical reality. In doing so, we note how this new type of decrease in entropy, and its explanation, may be important for the development of quantum thermodynamics. We likewise note how it can also give rise to an original explanatory picture of the nature of physical reality on the surface of planet Earth, in which human culture emerges as a reinforcing continuation of life. 相似文献