Discrete electrostatic eigenmodes associated with ionospheric density structure: Generation of auroral roar fine frequency structure

Background: Generating a large number of compounds using combinatorial methods increases the possibility of finding novel bioactive compounds. Although some combinatorial structure generation algorithms are available, any method for generating structures from activity-linked substructural topological information is not yet reported. Objective: To develop a method using graph-theoretical techniques for generating structures of antitubercular compounds combinatorially from activity-linked substructural topological information, predict activity and prioritize and screen potential drug candidates. </P><P> Methods: Activity related vertices are identified from datasets composed of both active and inactive or, differently active compounds and structures are generated combinatorially using the topological distance distribution associated with those vertices. Biological activities are predicted using topological distance based vertex indices and a rule based method. Generated structures are prioritized using a newly defined Molecular Priority Score (MPS). Results: Studies considering a series of Acid Alkyl Ester (AAE) compounds and three known antitubercular drugs show that active compounds can be generated from substructural information of other active compounds for all these classes of compounds. Activity predictions show high level of success rate and a number of highly active AAE compounds produced high MPS score indicating that MPS score may help prioritize and screen potential drug molecules. A possible relation of this work with scaffold hopping and inverse Quantitative Structure-Activity Relationship (iQSAR) problem has also been discussed. The proposed method seems to hold promise for discovering novel therapeutic candidates for combating Tuberculosis and may be useful for discovering novel drug molecules for the treatment of other diseases as well.

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DENSITY STRUCTURE OF CRATONIC LITHOSPHERE MANTLE: A TALE OF FOUR CRATONS

10.1130/abs/2019am-335680 ◽

2019 ◽

Author(s):

Irina M. Artemieva ◽

◽

Alexey Shulgin ◽

Bing Xia ◽

Yulia Cherepanova ◽

...

Keyword(s):

Density Structure

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Random pore structure and REV scale flow analysis of engine particulate filter based on LBM

Open Physics ◽

10.1515/phys-2020-0208 ◽

2020 ◽

Vol 18 (1) ◽

pp. 881-896

Author(s):

Chunrui Wu ◽

Tiechen Zhang ◽

Jiale Fu ◽

Xiaori Liu ◽

Boxiong Shen

Keyword(s):

Single Channel ◽

Flow Analysis ◽

Flow Characteristics ◽

Axial Direction ◽

Particulate Filter ◽

Random Structure ◽

Structure Generation ◽

Inlet Flow ◽

Random Structures ◽

Boltzmann Method

Abstract In this article, lattice Boltzmann method (LBM) is used to simulate the multi-scale flow characteristics of the engine particulate filter at the pore scale and the representative elementary volume (REV) scale, respectively. Four kinds of random wall-pore structures are considered, which are circular random structure, square random structure, isotropic quartet structure generation set (QSGS), and anisotropic QSGS, with difference analysis done. In terms of the REV scale, the influence of different inlet flow velocities and wall permeabilities on the flow in single channel is analyzed. The result indicates that the internal seepage laws of random structures constructed in this article and single channel are in accordance with Darcy’s law. Circular random structure has better permeability than square random structure. Isotropic QSGS has better fluidity than anisotropic one. The flow in single channel is similar to Poiseuille flow. The flow lines in the channel are complicated and a large number of vortices appear at the ends of channel with high inlet flow rate. With the increase of inlet velocity, the static pressure in channel gradually increases along the axial direction as well as the seepage velocity. The temperature field in the channel becomes more uniform as the flow velocity increases, and the higher temperature distribution appears on the wall of the porous media.

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Disruption of the Atlantic Meridional Circulation during Deglacial Climates Inferred from Planktonic Foraminiferal Shell Weights

Journal of Marine Science and Engineering ◽

10.3390/jmse9050519 ◽

2021 ◽

Vol 9 (5) ◽

pp. 519

Author(s):

Stergios D. Zarkogiannis

Keyword(s):

Atlantic Ocean ◽

Meridional Circulation ◽

Order Approximation ◽

Planktonic Foraminifera ◽

Sediment Cores ◽

Meridional Overturning Circulation ◽

Density Structure ◽

Last Interglacial ◽

Shell Weight ◽

The North

Changes in the density structure of the upper oceanic water masses are an important forcing of changes in the Atlantic Meridional Overturning Circulation (AMOC), which is believed to widely affect Earth’s climate. However, very little is known about past changes in the density structure of the Atlantic Ocean, despite being extensively studied. The physical controls on planktonic foraminifera calcification are explored here, to obtain a first-order approximation of the horizontal density gradient in the eastern Atlantic during the last 200,000 years. Published records of Globigerina bulloides shells from the North and Tropical eastern Atlantic were complemented by the analysis of a South Atlantic core. The masses of the same species shells from three different dissolution assessed sediment cores along the eastern Atlantic Ocean were converted to seawater density values using a calibration equation. Foraminifera, as planktonic organisms, are subject to the physical properties of the seawater and thus their shells are sensitive to buoyancy forcing through surface temperature and salinity perturbations. By using planktonic foraminifera shell weight as an upper ocean density proxy, two intervals of convergence of the shell masses are identified during cold intervals of the last two deglaciations that may be interpreted as weak ocean density gradients, indicating nearly or completely eliminated meridional circulation, while interhemispheric Atlantic density differences appear to alleviate with the onset of the last interglacial. The results confirm the significance of variations in the density of Atlantic surface waters for meridional circulation changes.

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Statistical Assessment of the Effects of Grain-Structure Representation and Micro-Properties on the Behavior of Bonded Block Models for Brittle Rock Damage Prediction

Sustainability ◽

10.3390/su13147889 ◽

2021 ◽

Vol 13 (14) ◽

pp. 7889

Author(s):

Carlos Efrain Contreras Inga ◽

Gabriel Walton ◽

Elizabeth Holley

Keyword(s):

Grain Size ◽

Grain Shape ◽

Grain Structure ◽

Minor Effect ◽

Unique Contribution ◽

Structure Generation ◽

Structure Representation ◽

The Real ◽

Study Results ◽

Block Models

The ability to predict the mechanical behavior of brittle rocks using bonded block models (BBM) depends on the accuracy of the geometrical representation of the grain-structure and the applied micro-properties. This paper evaluates the capabilities of BBMs for predictive purposes using an approach that employs published micro-properties in combination with a Voronoi BBM that properly approximates the real rock grain-structure. The Wausau granite, with Unconfined Compressive Strength (UCS) of 226 MPa and average grain diameter of 2 mm, is used to evaluate the effectiveness of the predictive approach. Four published sets of micro-properties calibrated for granites with similar mineralogy to the Wausau granite are used for the assessment. The effect of grain-structure representation in Voronoi BBMs is analyzed, considering grain shape, grain size and mineral arrangement. A unique contribution of this work is the explicit consideration of the effect of stochastic grain-structure generation on the obtained results. The study results show that the macro-properties of a rock can be closely replicated using the proposed approach. When using this approach, the micro-properties have a greater impact on the realism of the predictions than the specific grain-structure representation. The grain shape and grain size representations have a minor effect on the predictions for cases that do not deviate substantially from the real average grain geometry. However, the stochastic effect introduced by the use of randomly-generated Voronoi grain-structures can be significant, and this effect should be considered in future studies.

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