Showing papers by "Argonne National Laboratory published in 2022"
TL;DR: The Post-hospitalisation COVID-19 study (PHOSP-COVID) as mentioned in this paper is a prospective, longitudinal cohort study recruiting adults (aged ≥18 years) discharged from hospital with COVID19 across the UK.
118 citations
TL;DR: The novel abstractions that have been added to Kokkos version 3 such as hierarchical parallelism, containers, task graphs, and arbitrary-sized atomic operations to prepare for exascale era architectures are described.
Abstract: As the push towards exascale hardware has increased the diversity of system architectures, performance portability has become a critical aspect for scientific software. We describe the Kokkos Performance Portable Programming Model that allows developers to write single source applications for diverse high-performance computing architectures. Kokkos provides key abstractions for both the compute and memory hierarchy of modern hardware. We describe the novel abstractions that have been added to Kokkos version 3 such as hierarchical parallelism, containers, task graphs, and arbitrary-sized atomic operations to prepare for exascale era architectures. We demonstrate the performance of these new features with reproducible benchmarks on CPUs and GPUs.
117 citations
TL;DR: The variational quantum eigensolver (VQE) is a method that uses a hybrid quantum-classical computational approach to find eigenvalues of a Hamiltonian as mentioned in this paper .
Abstract: Abstract The variational quantum eigensolver (VQE) is a method that uses a hybrid quantum-classical computational approach to find eigenvalues of a Hamiltonian. VQE has been proposed as an alternative to fully quantum algorithms such as quantum phase estimation (QPE) because fully quantum algorithms require quantum hardware that will not be accessible in the near future. VQE has been successfully applied to solve the electronic Schrödinger equation for a variety of small molecules. However, the scalability of this method is limited by two factors: the complexity of the quantum circuits and the complexity of the classical optimization problem. Both of these factors are affected by the choice of the variational ansatz used to represent the trial wave function. Hence, the construction of an efficient ansatz is an active area of research. Put another way, modern quantum computers are not capable of executing deep quantum circuits produced by using currently available ansatzes for problems that map onto more than several qubits. In this review, we present recent developments in the field of designing efficient ansatzes that fall into two categories—chemistry–inspired and hardware–efficient—that produce quantum circuits that are easier to run on modern hardware. We discuss the shortfalls of ansatzes originally formulated for VQE simulations, how they are addressed in more sophisticated methods, and the potential ways for further improvements.
33 citations
TL;DR: In this article, a ternary FEC/DFEC/FEMC system was proposed for high-voltage lithium metal batteries, which not only maintains the beneficial effect of FEC in forming a robust solid-electrolyte interphase on the lithium anode, but also confers outstanding anodic stability provided by FEC, while eliminating detrimental FEMC decomposition through the solvation protection effect.
27 citations
TL;DR: The carboxylate platform as mentioned in this paper employs a diverse microbial consortium of anaerobes in which the methanogens are inhibited, and nearly all biomass components are digested to a mixture of C1-C8 monocarboxylic acids and their corresponding salts.
22 citations
TL;DR: In this article, high level theoretical kinetics predictions have been obtained for the reaction of NH2 with HO2, which has previously been highlighted as an important reaction with high sensitivity and high uncertainty.
21 citations
TL;DR: The findings imply that GT-AuNPs exert their anti-proliferative action on the PC-3 cell line by inhibiting growth, decreasing DNA synthesis, and triggering apoptosis.
20 citations
TL;DR: In this article, a novel Janus fabric with amphibious DOT capability in both air (dry) and underwater environments is presented. But the fabric can not be used for water/oil separation and underwater oil collection.
20 citations
TL;DR: Membrane distillation (MD) process is capable of utilizing ultra-low temperature heat ( as discussed by the authors ) and can be found in the Membrane Distillation Process (MDP).
18 citations
TL;DR: In this paper , a comparison of direct solar-heating schemes for vacuum distillation by photothermal membrane and by solar absorber-plate (VMD-FPC) is performed under identical operating conditions.
18 citations
TL;DR: In this paper , a novel Janus fabric with amphibious DOT capability in both air (dry) and underwater environments is presented. But the fabric can not be used for water/oil separation and underwater oil collection.
TL;DR: In this article , the authors focus on the complex interactions between engineering, economics, and policy in electricity markets, in support of the transition toward a cost-efficient and reliable low-carbon energy system.
TL;DR: In this article, a new kind of centrifugal heat pump system is applied to recover the waste heat from a steel plant for district heating, and two centrifugal compressors with vapor injection and two-cycle parallel connected system configuration are adopted to achieve higher energy efficiency and larger heating capacity.
TL;DR: In this article , the authors provide possible development paths for future advancement of continuously operated sorption and radiative sky cooling atmospheric water harvesting on material and system levels, as well as a perspective for future development paths.
Abstract: This perspective provides possible development paths for future advancement of continuously operated sorption and radiative sky cooling atmospheric water harvesting on material and system levels.
TL;DR: In this paper , the green tea extract-mediated biogenic synthesis of gold nanoparticles (GT-AuNPs) was validated using UV-vis spectroscopy, SEM, EDS, TEM, DLS, and XRD techniques.
TL;DR: In this paper , the effects of turbulent jet ignition on lean burning and engine knocking were comprehensively investigated, with the conventional spark-ignition scenarios for comparison, and the results showed that the pre-chamber with larger volume results in stronger flame jets and a higher promoting effect on the combustion.
TL;DR: In this paper, the selection, testing and validation of electrolyte candidates for Li-ion cells are discussed, based on a 10-minute target for extreme fast charge (XFC), a combination of modeling and laboratory measurements create a timely and synergistic approach to identify candidate electrolyte formulations.
TL;DR: In this paper, the effects of turbulent jet ignition on lean burning and engine knocking were comprehensively investigated, with the conventional spark-ignition scenarios for comparison, and the results showed that the pre-chamber with larger volume results in stronger flame jets and a higher promoting effect on the combustion.
TL;DR: In this article, the authors highlight recent advances in cathode pre-lithiation/sodiation using sacrificial additives and pre lithiation of cathode active materials.
TL;DR: LibEnsemble as discussed by the authors is a library aimed at particular scalability and capability-stretching uses, which enables running concurrent instances of an application in dynamically allocated ensembles through an extensible Python library.
Abstract: Almost all applications stop scaling at some point; those that don't are seldom performant when considering time to solution on anything but aspirational/unicorn resources. Recognizing these tradeoffs as well as greater user functionality in a near-term exascale computing era, we present libEnsemble, a library aimed at particular scalability- and capability-stretching uses. libEnsemble enables running concurrent instances of an application in dynamically allocated ensembles through an extensible Python library. We highlight the structure, execution, and capabilities of the library on leading pre-exascale environments as well as advanced capabilities for exascale environments and beyond.
TL;DR: In this paper , a method for producing stable silver nanoparticles (AgNPs) from Lactobacillus plantarum culture supernatant that is environmentally friendly and cost-effective was proposed.
TL;DR: In this paper , the challenges and opportunities of applying different embedding frameworks to calculate solid materials properties are discussed, with a focus on electronic structures of spin defects, and examples for a specific class of materials, that is, solid materials hosting spin defects.
Abstract: Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties that are more complex than tractable at present on classical architectures. Here, we discuss computational frameworks to carry out electronic structure calculations of solids on noisy intermediate-scale quantum computers using embedding theories, and we give examples for a specific class of materials, that is, solid materials hosting spin defects. These are promising systems to build future quantum technologies, such as quantum computers, quantum sensors and quantum communication devices. Although quantum simulations on quantum architectures are in their infancy, promising results for realistic systems appear to be within reach. Quantum embedding theory promises the simulation of realistic materials in quantum computers. In this Perspective, challenges and opportunities of applying different embedding frameworks to calculate solid materials properties are discussed, with a focus on electronic structures of spin defects.
TL;DR: This paper presents a computationally efficient analytical approach to compute the probability distribution of voltage change due to random behavior of randomly located multiple distributed PVs based on Spatio-temporal probabilistic voltage sensitivity analysis that exploits both spatial and temporal uncertainties associated with PV injections.
TL;DR: In this paper, the authors proposed a robust thermodynamic model to calculate the operational parameters in SDHPs, such as evaporation temperature, condensation temperature and electricity consumption, and an exergy analysis based on the calculated parameters then followed to identity the origin and destination of the exergy.
TL;DR: In this paper , a framework powered by machine learning (ML) and high-throughput density functional theory (DFT) computations for the prediction and screening of functional impurities in groups IV, III-V, and II-VI zinc blende semiconductors was developed.
TL;DR: In this article , a new kind of centrifugal heat pump system is applied to recover the waste heat from a steel plant for district heating, and two centrifugal compressors with vapor injection and two-cycle parallel connected system configuration are adopted to achieve higher energy efficiency and larger heating capacity.
TL;DR: In this article , the authors proposed a robust thermodynamic model to calculate the operational parameters in solid desiccant heat pumps, such as evaporation temperature, condensation temperature and electricity consumption, corresponding to specific application scenarios.
TL;DR: The design of PetscSF is discussed, how it can overcome some difficulties of working directly with MPI on GPUs, and its performance, scalability, and novel features are demonstrated.
Abstract: PetscSF, the communication component of the Portable, Extensible Toolkit for Scientific Computation (PETSc), is designed to provide PETSc's communication infrastructure suitable for exascale computers that utilize GPUs and other accelerators. PetscSF provides a simple application programming interface (API) for managing common communication patterns in scientific computations by using a star-forest graph representation. PetscSF supports several implementations based on MPI and NVSHMEM, whose selection is based on the characteristics of the application or the target architecture. An efficient and portable model for network and intra-node communication is essential for implementing large-scale applications. The Message Passing Interface, which has been the de facto standard for distributed memory systems, has developed into a large complex API that does not yet provide high performance on the emerging heterogeneous CPU-GPU-based exascale systems. In this article, we discuss the design of PetscSF, how it can overcome some difficulties of working directly with MPI on GPUs, and we demonstrate its performance, scalability, and novel features.
TL;DR: In this article, the authors investigated the spatio-temporal heterogeneous effects of socioeconomic and meteorological factors on CO2 emissions from combinations of different district heating systems with coal-to-Gas transition.
TL;DR: Wang et al. as mentioned in this paper found that TFA significantly ameliorated brain damage by modulating gut-microbiota-brain axis: TFA oral administration decreased fasting blood glucose and food intake, repaired blood brain barrier, protected hippocampus synaptic function; improved hippocampus mitochondrial biosynthesis and energy metabolism; and enriched the intestinal microbiome in high fat diet/STZ-induced diabetic mice.
Abstract: Brain impairment is one of a major complication of diabetes. Dietary flavonoids have been recommended to prevent brain damage. Astragalus membranaceus is a herbal medicine commonly used to relieve the complications of diabetes. Flavonoids is one of the major ingredients of Astragalus membranaceus, but its function and mechanism on diabetic encepholopathy is still unknown.Type 2 diabetes mellitus (T2DM) model was induced by high fat diet and STZ in C57BL/6J mice, and BEnd.3 and HT22 cell lines were applied in the in vitro study. Quality of flavonoids was evaluated by LC-MS/MS. Differential expressed proteins in the hippocampus were evaluated by proteomics; influence of the flavonoids on composition of gut microbiota was analyzed by metagenomics. Mechanism of the flavonoids on diabetic encepholopathy was analyzed by Q-PCR, Western Blot, and multi-immunological methods et al. RESULTS: We found that flavonoids from Astragalus membranaceus (TFA) significantly ameliorated brain damage by modulating gut-microbiota-brain axis: TFA oral administration decreased fasting blood glucose and food intake, repaired blood brain barrier, protected hippocampus synaptic function; improved hippocampus mitochondrial biosynthesis and energy metabolism; and enriched the intestinal microbiome in high fat diet/STZ-induced diabetic mice. In the in vitro study, we found TFA increased viability of HT22 cells and preserved gut barrier integrity in CaCO2 monocellular layer, and PGC1α/AMPK pathway participated in this process.Our findings demonstrated that flavonoids from Astragalus membranaceus ameliorated brain impairment, and its modulation on gut-brain axis plays a pivotal role. Our present study provided an alternative solution on preventing and treating diabetic cognition impairment.