Finding Ideal Parameters for Recycled Material Fused Particle Fabrication-Based 3D Printing Using an Open Source Software Implementation of Particle Swarm Optimization

As additive manufacturing rapidly expands the number of materials including waste plastics and composites, there is an urgent need to reduce the experimental time needed to identify optimized printing parameters for novel materials. Computational intelligence (CI) in general and particle swarm optimization (PSO) algorithms in particular have been shown to accelerate finding optimal printing parameters. Unfortunately, the implementation of CI has been prohibitively complex for noncomputer scientists. To overcome these limitations, this article develops, tests, and validates PSO Experimenter, an easy-to-use open-source platform based around the PSO algorithm and applies it to optimizing recycled materials. Specifically, PSO Experimenter is used to find optimal printing parameters for a relatively unexplored potential distributed recycling and additive manufacturing (DRAM) material that is widely available: low-density polyethylene (LDPE). LDPE has been used to make filament, but in this study for the first time it was used in the open source fused particle fabrication/fused granular fabrication system. PSO Experimenter successfully identified functional printing parameters for this challenging-to-print waste plastic. The results indicate that PSO Experimenter can provide 97% reduction in research time for 3D printing parameter optimization. It is concluded that the PSO Experimenter is a user-friendly and effective free software for finding ideal parameters for the burgeoning challenge of DRAM as well as a wide range of other fields and processes

A method for intuitively extracting macromolecular dynamics from structural disorder

Macromolecular dynamics manifest as disorder in structure determination, which is subsequently accounted for by displacement parameters (also called temperature factors, or B-factors) or alternate conformations. Though B-factors contain detailed information about structural dynamics, they are the total of multiple sources of disorder, making them difficult to interpret and thus little-used in structural analysis. We report here an analytical approach for decomposing molecular disorder into a parsimonious hierarchical series of contributions, providing an intuitive basis for quantitative structural-dynamics analysis. We demonstrate the decomposition of disorder on example SARS-CoV-2 and STEAP4 structures, from both crystallographic and cryo-electron microscopy data, and reveal how understanding of the macromolecular disorder leads to deeper understanding of molecular motions and flexibility, and suggests hypotheses for molecular mechanisms

Design and Implementation of Mobile Educational Games: Networks for Innovation

Research networks foster creativity and break down institutional barriers, but introduce geographic barriers to communication and collaboration. In designing mobile educational games, our distributed team took advantage of diverse talent pools and differing perspectives to drive forward a core vision of our design targets. Our strategies included intense design workshops, use of online meeting rooms, group paper and software prototyping, and dissemination of prototypes to other teams for refinement and repurposing. Our group showed strong activity at the university-centered nodes with periods of highly effective dissemination between these nodes and to outside groups; we used workshop invitations to gather new ideas and perspectives, to refine the core vision, to forge inter-project links, and to stay current on what was happening in other networks. Important aspects of our final deliverables came from looselyassociated network members who engaged via collaborative design exercises in workshops, emphasizing the need to bring the network together and the importance of outside influences as ideas evolve. Our final deliverable, a mobile educational game and a series of parallel technology demonstrations, reflect the mix of influences and the focus on iterated development that our network maintained

The glacial geomorphology of upper Godthåbsfjord (Nuup Kangerlua) in south-west Greenland

© 2018 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group on behalf of Journal of Maps. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.The Greenland Ice Sheet (GrIS) is known to have experienced widespread retreat over the last century. Information on outlet glacier dynamics, prior to this, are limited due to both a lack of observations and a paucity of mapped or mappable deglacial evidence which restricts our understanding of centennial to millennial timescale dynamics of the GrIS. Here we present glacial geomorphological mapping, for upper Godthåbsfjord, covering 5800 km 2 at a scale of 1:92,000, using a combination of ASTER GDEM V2, a medium-resolution DEM (error < 10 m horizontal and < 6 m vertical accuracy), panchromatic orthophotographs and ground truthing. This work provides a detailed geomorphological assessment for the area, compiled as a single map, comprising of moraines, meltwater channels, streamlined bedrock, sediment lineations, ice-dammed lakes, trimlines, terraces, gullied sediment and marine limits. Whilst some of the landforms have been previously identified, the new information presented here improves our understanding of ice margin behaviour and can be used for future numerical modelling and landform dating programmes. Data also form the basis for palaeoglaciological reconstructions and contribute towards understanding of the centennial to millennial timescale record of this sector of the GrIS.Peer reviewedFinal Published versio

Short-term exposure to heat stress attenuates appetite and intestinal integrity in growing pigs 1

Acute heat stress (HS) and heat stroke can be detrimental to the health, well-being, and performance of mammals such as swine. Therefore, our objective was to chronologically characterize how a growing pig perceives and initially copes with a severe heat load. Crossbred gilts (n=32; 63.8±2.9 kg) were subjected to HS conditions (37°C and 40% humidity) with ad libitum intake for 0, 2, 4, or 6 h (n=8/time point). Rectal temperature (Tr), respiration rates (RR), and feed intake were determined every 2 h. Pigs were euthanized at each time point and fresh ileum and colon samples were mounted into modified Ussing chambers to assess ex vivo intestinal integrity and function. Transepithelial electrical resistance (TER) and fluorescein isothiocyanate-labeled dextran (FD4) permeability were assessed. As expected, Tr increased linearly over time (P\u3c0.001) with the highest temperature observed at 6 h of HS. Compared to the 0-h thermal-neutral (TN) pigs, RR increased (230%; P\u3c0.001) in the first 2 h and remained elevated over the 6 h of HS (P\u3c0.05). Feed intake was dramatically reduced due to HS and this corresponded with significant changes in plasma glucose, ghrelin, and glucose-dependent insulinotropic peptide (P\u3c0.050). At as early as 2 h of HS, ileum TER linearly decreased (P\u3c0.01), while FD4 linearly increased with time (P\u3c0.05). Colon TER and FD4 changed due to HS in quadratic responses over time (P=0.050) similar to the ileum but were less pronounced. In response to HS, ileum and colon heat shock protein (HSP) 70 mRNA and protein abundance increased linearly over time (P\u3c0.050). Altogether, these data indicated that a short duration of HS (2-6 h) compromised feed intake and intestinal integrity in growing pigs

Improving sampling of crystallographic disorder in ensemble refinement

Ensemble refinement, the application of molecular dynamics to crystallographic refinement, explicitly models the disorder inherent in macromolecular structures. These ensemble models have been shown to produce more accurate structures than traditional single-model structures. However, suboptimal sampling of the molecular-dynamics simulation and modelling of crystallographic disorder has limited the utility of the method, and can lead to unphysical and strained models. Here, two improvements to the ensemble refinement method implemented within Phenix are presented: DEN restraints, which guide the local sampling of conformations and allow a more robust exploration of local conformational landscapes, and ECHT disorder models, which allow the selection of more physically meaningful and effective disorder models for parameterizing the continuous disorder components within a crystal. These improvements lead to more consistent and physically interpretable simulations of macromolecules in crystals, and allow structural heterogeneity and disorder to be systematically explored on different scales. The new approach is demonstrated on several case studies and the SARS-CoV-2 main protease, and demonstrates how the choice of disorder model affects the type of disorder that is sampled by the restrained molecular-dynamics simulation

Underestimated risks of recurrent long-range ash dispersal from northern Pacific Arc volcanoes

Widespread ash dispersal poses a significant natural hazard to society, particularly in relation to disruption to aviation. Assessing the extent of the threat of far-travelled ash clouds on flight paths is substantially hindered by an incomplete volcanic history and an underestimation of the potential reach of distant eruptive centres. The risk of extensive ash clouds to aviation is thus poorly quantified. New evidence is presented of explosive Late Pleistocene eruptions in the Pacific Arc, currently undocumented in the proximal geological record, which dispersed ash up to 8000?km from source. Twelve microscopic ash deposits or cryptotephra, invisible to the naked eye, discovered within Greenland ice-cores, and ranging in age between 11.1 and 83.7 ka b2k, are compositionally matched to northern Pacific Arc sources including Japan, Kamchatka, Cascades and Alaska. Only two cryptotephra deposits are correlated to known high-magnitude eruptions (Towada-H, Japan, ca 15 ka BP and Mount St Helens Set M, ca 28 ka BP). For the remaining 10 deposits, there is no evidence of age- and compositionally-equivalent eruptive events in regional volcanic stratigraphies. This highlights the inherent problem of under-reporting eruptions and the dangers of underestimating the long-term risk of widespread ash dispersal for trans-Pacific and trans-Atlantic flight route

Phase Heritage: Deciphering Evidence of Pre-Existing Phases via Inherited Crystallographic Orientations

The concept of 'phase heritage' (e.g., Timms et al., 2017a) involves microstructural recognition of the former presence of a phase that has since transformed to another via evidence encoded in crystallographic orientations. Phase heritage relies on the phenomenon that newly grown (daughter) phases nucleate with particular crystallographic orientation relationships with the preceding (parent) phase. This phenomenon is common for displacive (i.e., shear or martensitic) transformations, well documented in the metals and ceramics literature, but is relatively uncommon in geosciences. This presentation outlines the concepts behind this approach, showcases results from software for automated analysis of EBSD data, and illustrates examples of polymorphic and dissociation phase transformations in the ZrSiO4-ZrO2-SiO2 system, which has particularly useful applications for 'extreme thermobarometry' in impact environments (Timms et al., 2017a)

Enhanced Dereplication of Fungal Cultures Via Use of Mass Defect Filtering

Effective and rapid dereplication is a hallmark of present-day drug discovery from natural sources. This project strove to both decrease the time and expand the structural diversity associated with dereplication methodologies. A 5?min liquid chromatographic run time employing heated electrospray ionization (HESI) was evaluated to determine whether it could be used as a faster alternative over the 10?min ESI method we reported previously. Results revealed that the 5?min method was as sensitive as the 10?min method and, obviously, was twice as fast. To facilitate dereplication, the retention times, UV absorption maxima, full-scan HRMS and MS/MS were cross-referenced with an in-house database of over 300 fungal secondary metabolites. However, this strategy was dependent upon the makeup of the screening in-house database. Thus, mass defect filtering (MDF) was explored as an additional targeted screening strategy to permit identification of structurally related components. The use of a dereplication platform incorporating the 5?min chromatographic method together with MDF facilitated rapid and effective identification of known compounds and detection of structurally related analogs in extracts of fungal cultures

Chemoinformatic Expedition of the Chemical Space of Fungal Products

Aim: Fungi are valuable resources for bioactive secondary metabolites. However, the chemical space of fungal secondary metabolites has been studied only on a limited basis. Herein, we report a comprehensive chemoinformatic analysis of a unique set of 207 fungal metabolites isolated and characterized in a USA National Cancer Institute funded drug discovery project. Results: Comparison of the molecular complexity of the 207 fungal metabolites with approved anticancer and nonanticancer drugs, compounds in clinical studies, general screening compounds and molecules Generally Recognized as Safe revealed that fungal metabolites have high degree of complexity. Molecular fingerprints showed that fungal metabolites are as structurally diverse as other natural products and have, in general, drug-like physicochemical properties. Conclusion: Fungal products represent promising candidates to expand the medicinally relevant chemical space. This work is a significant expansion of an analysis reported years ago for a smaller set of compounds (less than half of the ones included in the present work) from filamentous fungi using different structural properties