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Trending Papers in materials science

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From Paper: Accelerating the screening of amorphous polymer electrolytes by learning to reduce random and systematic errors in molecular dynamics simulations
Authors: Xie, Tian, et al
Published: Jan 2021
From Paper: Accelerating the screening of amorphous polymer electrolytes by learning to reduce random and systematic errors in molecular dynamics simulations
Authors: Xie, Tian, et al
Published: Jan 2021
Machine learning has been widely adopted to accelerate the screening of materials. Most existing studies implicitly assume that the training data are generated through a deterministic, unbiased process, but this assumption might not hold for the simulation of some complex materials. In this work, we aim to screen amorphous polymer electrolytes which are promising candidates for the next generation lithium-ion battery technology but extremely expensive to simulate due to their structural complexity. We demonstrate that a multi-task graph neural network can learn from a large amount of noisy, biased data and a small number of unbiased data and reduce both random and systematic errors in predicting the transport properties of polymer electrolytes. This observation allows us to achieve accurate predictions on the properties of complex materials by learning to reduce errors in the training data, instead of running repetitive, expensive simulations which is conventionally used to reduce simulation errors. With this approach, we screen a space of 6247 polymer electrolytes, orders of magnitude larger than previous computational studies. We also find a good extrapolation performance to the top polymers from a larger space of 53362 polymers and 31 experimentally-realized polymers. The strategy employed in this work may be applicable to a broad class of material discovery problems that involve the simulation of complex, amorphous materials.
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khush deoja
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Authors: Kadir, Shereen R., et al
Published: Oct 2020
Authors: Kadir, Shereen R., et al
Published: Oct 2020
Knowledge of cellular and structural biology has reached unprecedented levels of detail. In conjunction with advances in 3D computer visualisation techniques this has allowed exploration of cellular ultrastructure and environments by a virtual user. The extraction and integration of relevant scientific information, along with consideration of the best representation of data, is often a bottleneck in the visualisation process for many 3D biomedical artists. Here we introduce ‘Nanoscape’, a collaborative project between 3D computer artists, computer graphics developers, and cell biologists that enables a user to navigate a cell in a complex 3D computer visualised environment. We combine actual data from various scientific disciplines (including structural biology, cell biology and multiple microscopic techniques) and apply artistic expression and design aesthetics to create a unique new experience where a real-time virtual explorer can traverse a cell surface, observe and interact with a more scientifically accurate cell surface environment.
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Kingsley Omeke
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Kingsley Omeke
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Authors: Andrew Di Battista, Christos Nicolaides, Orestis Georgiou
Published: Oct 2020
Authors: Andrew Di Battista, Christos Nicolaides, Orestis Georgiou
Published: Oct 2020
The extensive use of touchscreens for all manner of human-computer interactions has made them plausible instruments of touch-mediated disease transmission. To that end, we employ stochastic simulations to model human-fomite interaction with a distinct focus on touchscreen interfaces. The timings and frequency of interactions from within a closed population of infectious and susceptible individuals was modelled using a basic queuing network. A reproductive number ( ) was used to compare outcomes under various parameter conditions. We also expanded the simulation to a specific real-world scenario; namely airport self check-in and baggage drop. Results revealed that the required rate of cleaning/disinfecting of screens to effectively mitigate can be inordinately high. This suggests that revised or alternative methods should be considered.
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Kingsley Omeke
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Authors: Wakgari Deressa, Alemayehu Worku, Workeabeba Abebe, Muluken Gizaw, Wondwosson Amogne
Published: Nov 2020
Authors: Wakgari Deressa, Alemayehu Worku, Workeabeba Abebe, Muluken Gizaw, Wondwosson Amogne
Published: Nov 2020
Healthcare professionals are at higher risk of contracting the novel coronavirus due to their work exposure in the healthcare settings. Practicing appropriate preventive measures to control COVID-19 infection is one of the most important interventions that healthcare workers are expected to use. The aim of this study was to assess the level of risk perception and practices of preventive measures of COVID-19 among health workers in Addis Ababa, Ethiopia. A hospital-based cross-sectional study was conducted from 9 to 26 June 2020 among healthcare professionals working at six public hospitals in Addis Ababa. Data were collected using a self-administered structured questionnaire. Frequency, percentage, and mean were used to summarize the data. A binary logistic regression analyses were performed to identify factors associated with risk perception about COVID-19. A total of 1,134 participants were surveyed. Wearing facemask (93%), hand washing for at least 20 seconds (93%), covering mouth and nose while coughing or sneezing (91%), and avoiding touching eyes, nose, and mouth (91%) were the commonly self-reported preventive practices. About 88% perceived that they were worried about the risk of becoming infected with coronavirus, and majority (91%) worried about the risk of infection to their family. The mean score of overall fear and worry of COVID-19 was 2.37 on a scale of 1 to 3. Respondents who ever provided clinical care to COVID-19 patients were more likely to report fear and worry (adjusted OR=1.34, 95% CI:1.02-1.91), however those who ever participated in Ebola or SARS outbreaks were less likely to report fear and worry due to COVID-19 crisis (adjusted OR=0.66, 95% CI:0.48-0.90). This study has revealed widespread practices of preventive measures and the highest perceived risk of COVID-19 among healthcare workers. Therefore, an effective risk communication intervention should be implemented to ensure the maintenance of appropriate practices during the current COVID-19 pandemic.
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Kingsley Omeke
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Kingsley Omeke
15
Published: Feb 2021
Published: Feb 2021
A quantitative phase-field model is developed for prediction of solute trapping for solidification velocities relevant to the additive manufacturing. An anti-trapping flux is proposed to generate a chemical potential jump independent of the interface width and consistent with the sharp interface continuous growth (CG) model. The thin-interface analysis up to the second order is implemented to quantitatively parametrize the phase-field model based on the material properties for both full and zero solute drag limits of the CG model. As a benchmark example, the experimental data on Si-9at.%As (Kittl et al., Acta Materialia, 2000) is used to compare the partition coefficient and kinetic undercooling predicted by this phase-field model with those of the CG model. Our results, especially with the full-drag limit, present a very good agreement with the experimental data and theoretical models for solidification velocities up to the diffusive velocity. Unlike other phase-field models, this proposed model predicts accurate partition coefficient and kinetic undercooling for a wide range of solidification velocities, and the results are less sensitive to the diffusive interface width, enabling quantitative simulations in larger length scales. The model performance in prediction of the cellular growth is highlighted by showing that the primary dendritic arm spacing is also weakly dependent on the diffusive interface width.
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Brian Novak
11
Authors: Tatu Pinomaa, Nikolas Provatas
Published: Sep 2018
Authors: Tatu Pinomaa, Nikolas Provatas
Published: Sep 2018
Solute trapping is an important phenomenon in rapid solidification of alloys,for which the continuous growth model (CGM) is a popular sharp interfacetheory. Using matched asymptotic analysis, we show how to quantitatively mapthe sharp interface behavior of a binary alloy phase field model onto the CGMkinetics of Aziz et al. [1], with a controllable partition coefficient k(V ).We demonstrate the parameterizations that allow the phase field model to maponto the corresponding CGM or classical sharp interface models. We alsodemonstrate that the mapping is convergent for different interface widths.Finally we present the effect that solute trapping can have on cellular growthin a directional solidification simulation. The treatment presented for solutetrapping can be easily implemented in different phase field models, and isexpected to be an important feature in future studies of quantitative phasefield modeling in rapid solidification regimes, such as those relevant toadditive manufacturing.
Retrieved from arxiv
Retrieved from arxiv
1
Authors: Tessa Durham Brooks, Raychelle Burks, Erin Doyle, Mark Meysenburg, Tim Frey
Published: Oct 2020
Authors: Tessa Durham Brooks, Raychelle Burks, Erin Doyle, Mark Meysenburg, Tim Frey
Published: Oct 2020
In many areas of science, the ability to use computers to process, analyze, and visualize large data sets has become essential. The mismatch between the ability to generate large data sets and the computing skill to analyze them is arguably the most striking within the life sciences. The Digital Image and Vision Applications in Science (DIVAS) project describes a scaffolded series of interventions implemented over the span of a year to build the coding and computing skill of undergraduate students majoring primarily in the natural sciences. The program is designed as a community of practice, providing support within a network of learners. The program focus, images as data, provides a compelling ‘hook’ for participating scholars. Scholars begin the program with a one-credit spring semester seminar where they are exposed to image analysis. The program continues in the summer with a one-week, intensive Python and image processing workshop. From there, scholars tackle image analysis problems using a pair programming approach and finish the summer with independent research. Finally, scholars participate in a follow-up seminar the following spring and help onramp the next cohort of incoming scholars. We observed promising growth in participant self-efficacy in computing that was maintained throughout the project as well as significant growth in key computational skills. DIVAS program funding was able to support seventeen DIVAS over three years, with 76% of DIVAS scholars identifying as women and 14% of scholars being members of an underrepresented minority group. Most scholars (82%) entered the program as freshmen, with 89% of DIVAS scholars retained for the duration of the program and 100% of scholars remaining a STEM major one year after completing the program. The outcomes of the DIVAS project support the efficacy of building computational skill through repeated exposure of scholars to relevant applications over an extended period within a community of practice.
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Kingsley Omeke
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Kingsley Omeke
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Authors: Leticia de Oliveira, Fernanda Reichert, Eugenia Zandona, Rossana C. Soletti, Fernanda Staniscuaski
Published: Dec 2020
Authors: Leticia de Oliveira, Fernanda Reichert, Eugenia Zandona, Rossana C. Soletti, Fernanda Staniscuaski
Published: Dec 2020
Despite the progress observed in recent years, women are still underrepresented in science worldwide, especially at top positions. Many factors contribute to women progressively leaving academia at different stages of their career, including motherhood, harassment and conscious and unconscious discrimination. Implicit bias plays a major negative role in recognition, promotions and career advancement of female scientists. Recently, a rank on the most influential scientists in the world was created based on several metrics, including the number of published papers and citations. Here, we analyzed the representation of Brazilian scientists in this rank, focusing on gender. Female Brazilian scientists are greatly underrepresented in the rank (11% in the Top 100,000; 18% in the Top 2%). Male scientists have more self-citation than female scientists and positions in the rank varied when self-citations were included, suggesting that self-citation by male scientists increases their visibility. Moreover, male scientists had more papers never cited than female scientists. Possible reasons for this observed scenario are related to the metrics used to rank scientists, since these metrics reproduce and amplify the well-known implicit bias in peer-review and citations. Discussions on the repercussions of such ranks are pivotal to avoid deepening the gender gap in science.
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Kingsley Omeke
2
Authors: Stefano Vianello
Published: Nov 2020
Authors: Stefano Vianello
Published: Nov 2020
The teaching, learning, communication, and practice of Developmental Biology require interested parties to be at ease with the considerable spatial complexity of the embryo, and with its evolution over time as it undergoes morphogenesis. In practice, the four dimensionality of embryonic development (space and time) calls upon strong visual-spatial literacy and mental manipulation skills, generally expected to be innate or to come through experience. Yet it has been argued that Developmental Biology suffers the most from available traditional media of communication and representation. To date, few resources exist to engage with the embryo in its 3D and 4D aspects, to communicate such aspects in one’s work, and to facilitate their exploration in the absence of live observations. I here provide a collection of readily-usable volumetric models for all tissues and stages of mouse peri-implantation development as extracted from the eMouse Atlas Project (E5.0 to E9.0), as well as custom-made models of all pre-implantation stages (E0 to E4.0). These models have been converted to a commonly used 3D format (.stl), and are provided in ready-made files for digital exploration and illustration. Further provided is a step-by-step walkthrough on how to practically use these models for exploration and illustration using the free and open source 3D creation suite Blender. I finally outline possible further uses of these very models in outreach initiatives of varying levels, virtual and augmented reality applications, and 3D printing.
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Kingsley Omeke
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