A GPU-accelerated simulator for the DEM analysis of granular systems composed of clump-shaped elements

We discuss the use of the Discrete Element Method (DEM) to simulate the dynamics of granular systems made up of elements with nontrivial geometries. The DEM simulator is GPU accelerated and can handle elements whose shape is defined as the union with overlap of diverse sets of spheres with user-specified radii. The simulator can also handle complex materials since each sphere in an element can have its own Young's modulus $E$, Poisson ratio $\nu$, friction coefficient $\mu$, and coefficient of restitution CoR. To demonstrate the simulator, we produce a "digital simulant" (DS), a replica of the GRC-1 lunar simulant. The DS follows an element size distribution similar but not identical to that of GRC-1. We validate the predictive attributes of the simulator via several numerical experiments: repose angle, cone penetration, drawbar pull, and rover incline-climbing tests. Subsequently, we carry out a sensitivity analysis to gauge how the slope vs. slip curves change when the element shape, element size, and friction coefficient change. The paper concludes with a VIPER rover simulation that confirms a recently proposed granular scaling law. The simulation involves more than 11 million elements composed of more than 34 million spheres of different radii. The simulator works in the Chrono framework and utilizes two GPUs concurrently. The GPU code for the simulator and all numerical experiments discussed are open-source and available on GitHub for reproducibility studies and unfettered use and distribution.Comment: Main text 28 pages, including 27 figures. Submitted to Engineering with Computer

Computation of Flapping-Wing Fluid–Structure Interaction

This thesis is on computational fluid–structure interaction (FSI) analysis of bioinspired wing flapping, based on an actual locust in wind tunnel. The wing motion is partially prescribed from high-speed video recordings of the locust. The computational analysis is performed with the Sequentially Coupled FSI (SCFSI) method as well as (full) FSI modeling. The thesis features using the Space–Time Slip Interface (ST-SI) technique to address the computational challenge created by near topology changes. Furthermore, we explore the possibility of using in the analysis the ST Isogeometric Analysis (ST-IGA) with NURBS basis functions in space. We start that exploration by conducting a developed-flow computation for the starting positions of the wings. The work provides a valuable way in studying insects of different species with flapping wings, and in understanding the aerodynamic performance of different bioinspired aerial vehicles. The core computational technology is the ST Variational Multiscale (ST-VMS) method, which is a moving-mesh method that allows us maintain mesh quality and resolution near fluid–structure interfaces and offers accurate solutions in both space and time. In addition, techniques including ST-SI method, ST-IGA method and mesh-moving based on elasticity equations (JBS), are employed in the computation

Characterization of Lignin Compounds at the Molecular Level: Mass Spectrometry Analysis and Raw Data Processing

Lignin is the second most abundant natural biopolymer, which is a potential alternative to conventional fossil fuels. It is also a promising material for the recovery of valuable chemicals such as aromatic compounds as well as an important biomarker for terrestrial organic matter. Lignin is currently produced in large quantities as a by-product of chemical pulping and cellulosic ethanol processes. Consequently, analytical methods are required to assess the content of valuable chemicals contained in these complex lignin wastes. This review is devoted to the application of mass spectrometry, including data analysis strategies, for the elemental and structural elucidation of lignin products. We describe and critically evaluate how these methods have contributed to progress and trends in the utilization of lignin in chemical synthesis, materials, energy, and geochemistry

The mechanism of trans-δ-viniferin inhibiting the proliferation of lung cancer cells A549 by targeting the mitochondria

Trans-δ-viniferin (TVN), as a natural extract, is a resveratrol dimer with attractive biological activities, particularly its anti-tumor character. However, the mechanism of TVN interfering with cancerous proliferation has not been fully understood. Herein in this study, we found that TVN could trigger cancerous mitochondrial membrane potential (ΔΨm) reduction, with intracellular reactive oxidative species (ROS) level increasing, leading to apoptosis, which makes TVN a promising candidate for lung cancer cells A549 treatment. Therefore, this study provides TVN as an option to meet the demand for higher antitumor availability with lower biotoxicity and other clinical applications

Characterization of Lignin Compounds at the Molecular Level

Lignin is the second most abundant natural biopolymer, which is a potential alternative to conventional fossil fuels. It is also a promising material for the recovery of valuable chemicals such as aromatic compounds as well as an important biomarker for terrestrial organic matter. Lignin is currently produced in large quantities as a by-product of chemical pulping and cellulosic ethanol processes. Consequently, analytical methods are required to assess the content of valuable chemicals contained in these complex lignin wastes. This review is devoted to the application of mass spectrometry, including data analysis strategies, for the elemental and structural elucidation of lignin products. We describe and critically evaluate how these methods have contributed to progress and trends in the utilization of lignin in chemical synthesis, materials, energy, and geochemistry.Peer Reviewe

Using a Bayesian-Inference Approach to Calibrating Models for Simulation in Robotics

In robotics, simulation has the potential to reduce design time and costs, and lead to a more robust engineered solution and a safer development process. However, the use of simulators is predicated on the availability of good models. This contribution is concerned with improving the quality of these models via calibration, which is cast herein in a Bayesian framework. First, we discuss the Bayesian machinery involved in model calibration. Then, we demonstrate it in one example: calibration of a vehicle dynamics model that has low degree of freedom count and can be used for state estimation, model predictive control, or path planning. A high fidelity simulator is used to emulate the ``experiments'' and generate the data for the calibration. The merit of this work is not tied to a new Bayesian methodology for calibration, but to the demonstration of how the Bayesian machinery can establish connections among models in computational dynamics, even when the data in use is noisy. The software used to generate the results reported herein is available in a public repository for unfettered use and distribution.Comment: 19 pages, 42 figure

Degradation of DEET and Caffeine under UV/Chlorine and Simulated Sunlight/Chlorine Conditions

Photoactivation of aqueous chlorine could promote degradation of chlorine-resistant and photochemically stable chemicals accumulated in swimming pools. This study investigated the degradation of two such chemicals, <i>N</i>,<i>N</i>-diethyl-3-methylbenzamide (DEET) and caffeine, by low pressure ultraviolet (UV) light and simulated sunlight (SS) activated free chlorine (FC) in different water matrices. Both DEET and caffeine were rapidly degraded by UV/FC and SS/FC but exhibited different kinetic behaviors. The degradation of DEET followed pseudo-first-order kinetics, whereas the degradation of caffeine accelerated with reaction. Mechanistic study revealed that, under UV/FC, ·OH and Cl· were responsible for degradation of DEET, whereas ClO· related reactive species (ClOrrs), generated by the reaction between FC and ·OH/Cl·, played a major role in addition to ·OH and Cl· in degrading caffeine. Reaction rate constants of DEET and caffeine with the respective radical species were estimated. The imidazole moiety of caffeine was critical for the special reactivity with ClOrrs. Water matrix such as pH had a stronger impact on the UV/FC process than the SS/FC process. In saltwater matrix under UV/FC and SS/FC, the degradation of DEET was significantly inhibited, but the degradation of caffeine was much faster than that in nonsalty solutions. The interaction between Br^– and Cl^– may play an important role in the degradation of caffeine by UV/FC in saltwater. Reaction product analysis showed similar product patterns by UV/FC and SS/FC and minimal formation of chlorinated intermediates and disinfection byproducts

Altered gut mycobiome in patients with end-stage renal disease and its correlations with serum and fecal metabolomes

Abstract Background The relationship between the gut mycobiome and end-stage renal disease (ESRD) remains largely unexplored. Methods In this study, we compared the gut fungal populations of 223 ESRD patients and 69 healthy controls (HCs) based on shotgun metagenomic sequencing data, and analyzed their associations with host serum and fecal metabolites. Results Our findings revealed that ESRD patients had a higher diversity in the gut mycobiome compared to HCs. Dysbiosis of the gut mycobiome in ESRD patients was characterized by a decrease of Saccharomyces cerevisiae and an increase in various opportunistic pathogens, such as Aspergillus fumigatus, Cladophialophora immunda, Exophiala spinifera, Hortaea werneckii, Trichophyton rubrum, and others. Through multi-omics analysis, we observed a substantial contribution of the gut mycobiome to host serum and fecal metabolomes. The opportunistic pathogens enriched in ESRD patients were frequently and positively correlated with the levels of creatinine, homocysteine, and phenylacetylglycine in the serum. The populations of Saccharomyces, including the HC-enriched Saccharomyces cerevisiae, were frequently and negatively correlated with the levels of various toxic metabolites in the feces. Conclusions Our results provided a comprehensive understanding of the associations between the gut mycobiome and the development of ESRD, which had important implications for guiding future therapeutic studies in this field

Rapid Disinfection by Peracetic Acid Combined with UV Irradiation

This study proposes a novel disinfection process by sequential application of peracetic acid (PAA) and ultraviolet light (UV), on the basis of elucidation of disinfection mechanisms under UV/PAA. Results show that hydroxyl radicals, generated by UV-activated PAA, contribute to the enhanced inactivation of Escherichia coli under UV/PAA compared to PAA alone or UV alone. Furthermore, the location of hydroxyl radical generation is a critical factor. Unlike UV/H₂O₂, which generates hydroxyl radicals mainly in the bulk solution, the hydroxyl radicals under UV/PAA are produced close to or inside E. coli cells, due to PAA diffusion. Therefore, hydroxyl radicals exert significantly stronger disinfection power under UV/PAA than under UV/H₂O₂ conditions. Pre-exposing E. coli to PAA in the dark followed by application of UV (i.e., a PAA-UV/PAA process) promotes diffusion of PAA to the cells and achieves excellent disinfection efficiency while saving more than half of the energy cost associated with UV compared to simultaneous application of UV and PAA. The effectiveness of this new disinfection strategy has been demonstrated not only in lab water but also in wastewater matrices