SEARCH · Engineering Papers

Results for “Integrated Simulation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 865 records · Page 48

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Numerical Investigation of High Delta T Sensible Storage Integrated CO2 Heat Pump: Preprint

To assist building heating electrification, this paper numerically investigates a load flexible heat pump system for commercial buildings. The system consists of a CO2 vapor compression cycle, a sensible thermal storage tank, and an air handling unit. The thermal storage medium is inexpensive, non-toxic and stable anti-freeze solution (30% potassium acetate). The air handing unit has an indoor coil and a ventilation coil. The system can be used to manage building electric load. During peak hours, the heat pump is off and the hot solution water is discharged from the tank to heat up the indoor air and ventilation air. During the hour of charge, the heat pump delivers hot solution water to the tank and to the air. The tank can also stand by while the heat pump provides space heating directly. We selected a medium sized office building located in Minnesota as the representative building and used EnergyPlus to obtain its 24 hour load data. We designed three storage tank volumes assuming 50 degrees C, 65 degrees C and 80 degrees C tank temperatures to independently provide the building load for 4 hours in the morning. The higher the tank temperature, the smaller the required volume, and thus higher energy density. The effective energy density is 78 with an 80 degrees C tank, and 40 kWhth/m3 with 50 degrees C. We simulated the tank integrated heat pump performance subjected to the 24-hour building load profile and ambient data. The baseline is the same system without storage tank. There was a trade-off between the storage energy density and the charging COP. The charge hour COP was 2.77 to charge the tank to 80 degrees C, and 3.01 to 50 degrees C. The proposed system could shift building load from the peak hours (8:00 - 12:00) to off-business hour (23:00 - 7:00+1). It eliminated 100% compressor electricity use during the peak hours, and avoided a peak electric power of 34 kW. The 65 degrees C tank saved 9.5 kWhe (4%) considering all day operation, which was the best balance between energy density and the system operation efficiency among the three options.

CO2 heat pump↗

DOE OSTI2014

POTENTIAL IMPACT OF INTERFACIAL BONDING EFFICIENCY ON USED NUCLEAR FUEL VIBRATION INTEGRITY DURING NORMAL TRANSPORTATION

Finite element analysis (FEA) was used to investigate the impacts of interfacial bonding efficiency at pellet pellet and pellet clad interfaces on surrogate of used nuclear fuel (UNF) vibration integrity. The FEA simulation results were also validated and benchmarked with reversible bending fatigue test results on surrogate rods consisting of stainless steel (SS) tubes with alumina-pellet inserts. Bending moments (M) are applied to the FEA models to evaluate the system responses of the surrogate rods. From the induced curvature, , the flexural rigidity EI can be estimated as EI=M/ . The impacts of interfacial bonding efficiency include the moment carrying capacity distribution between pellets and clad and cohesion influence on the flexural rigidity of the surrogate rod system. The result also indicates that the immediate consequences of interfacial de-bonding are a load carrying capacity shift from the fuel pellets to the clad and a reduction of the composite rod flexural rigidity. Therefore, the flexural rigidity of the surrogate rod and the bending moment bearing capacity between the clad and fuel pellets are strongly dependent on the efficiency of interfacial bonding at the pellet pellet and pellet clad interfaces. FEA models will be further used to study UNF vibration integrity.

finite element method↗

DOE OSTI2014

The zero-multipole summation method for estimating electrostatic interactions in molecular dynamics: Analysis of the accuracy and application to liquid systems

In the preceding paper [I. Fukuda, J. Chem. Phys. 139, 174107 (2013)], the zero-multipole (ZM) summation method was proposed for efficiently evaluating the electrostatic Coulombic interactions of a classical point charge system. The summation takes a simple pairwise form, but prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large energetic noises and significant artifacts. The purpose of this paper is to judge the ability of the ZM method by investigating the accuracy, parameter dependencies, and stability in applications to liquid systems. To conduct this, first, the energy-functional error was divided into three terms and each term was analyzed by a theoretical error-bound estimation. This estimation gave us a clear basis of the discussions on the numerical investigations. It also gave a new viewpoint between the excess energy error and the damping effect by the damping parameter. Second, with the aid of these analyses, the ZM method was evaluated based on molecular dynamics (MD) simulations of two fundamental liquid systems, a molten sodium-chlorine ion system and a pure water molecule system. In the ion system, the energy accuracy, compared with the Ewald summation, was better for a larger value of multipole moment l currently induced until l ≲ 3 on average. This accuracy improvement with increasing l is due to the enhancement of the excess-energy accuracy. However, this improvement is wholly effective in the total accuracy if the theoretical moment l is smaller than or equal to a system intrinsic moment L. The simulation results thus indicate L ∼ 3 in this system, and we observed less accuracy in l = 4. We demonstrated the origins of parameter dependencies appearing in the crossing behavior and the oscillations of the energy error curves. With raising the moment l we observed, smaller values of the damping parameter provided more accurate results and smoother behaviors with respect to cutoff length were obtained. These features can be explained, on the basis of the theoretical error analyses, such that the excess energy accuracy is improved with increasing l and that the total accuracy improvement within l ⩽ L is facilitated by a small damping parameter. Although the accuracy was fundamentally similar to the ion system, the bulk water system exhibited distinguishable quantitative behaviors. A smaller damping parameter was effective in all the practical cutoff distance, and this fact can be interpreted by the reduction of the excess subset. A lower moment was advantageous in the energy accuracy, where l = 1 was slightly superior to l = 2 in this system. However, the method with l = 2 (viz., the zero-quadrupole sum) gave accurate results for the radial distribution function. We confirmed the stability in the numerical integration for MD simulations employing the ZM scheme. This result is supported by the sufficient smoothness of the energy function. Along with the smoothness, the pairwise feature and the allowance of the atom-based cutoff mode on the energy formula lead to the exact zero total-force, ensuring the total-momentum conservations for typical MD equations of motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Trade-offs among restored ecosystem functions are context-dependent in Mediterranean-type regions

Global biodiversity hotspots, including Mediterranean-type ecosystems worldwide, are highly threatened by global change that alters biodiversity, ecosystem functions, and services. Some restoration activities enhance ecosystem functions by reintroducing plant species based on known relationships between plant traits and ecosystem processes. Achieving multiple functions across different site conditions, however, requires understanding how abiotic factors like climate and soil, along with plant assemblages, influence ecosystem functions, including their trade-offs and synergies. We used the ModEST ecosystem simulation model, which integrates carbon, water, and nutrient processes with plant traits, to assess the relationships between restored plant assemblages and ecosystem functions in Mediterranean-type climates and soils. We investigated whether maximised carbon increment, water use efficiency, and nitrogen use efficiency, along with their trade-offs and synergies, varied across different abiotic contexts. Further, we asked whether assemblages that maximised functions varied across environments and among these functions. We found that maximised ecosystem carbon increment and nitrogen use efficiency occurred under moist, warm conditions, while water use efficiency peaked under drier conditions. Generally, the assemblage that maximised one function differed from those for other maximised functions. Synergies were rare, except between water and nitrogen use efficiencies in loam soils across most climates. Trade-offs among maximised functions were common, varying in strength with abiotic context and plant assemblages, and were more pronounced in sandy loam soils compared to clay-rich soils. Our findings suggest that due to variation in abiotic conditions within and across Mediterranean-type regions at the global scale, site-specific plant assemblages are required to maximise ecosystem functions. Thus, lessons from a single site cannot be transferred to another site, even where the same plant functional types are available for restoration. Our simulation results offer valuable insights into potential ecosystem performance under specific abiotic conditions following restoration with particular plant functional types, thereby informing local restoration efforts.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Adding flexibility to the “particles-on-a-sphere” model for large-amplitude motion: POSflex force field for protonated methane

The so-called “particles-on-a-sphere” (POS) model has been introduced a while ago in order to describe in simple terms large-amplitude motion of polyatomic hydrides, XH{sub n}. The POS model of protonated methane, CH{sub 5}{sup +}, has been shown to capture well the essence of the fluxional nature of this enigmatic floppy molecule. Here, we extend this model to the POSflex force field by adding flexibility to the C–H bonds, which are constrained to a common fixed bond length in the original model. This makes the present model extremely efficient for computer simulation, including path integral molecular dynamics in order to assess the crucial quantum effects on nuclear motion at low temperatures. Moreover, the POSflex force field can be conveniently used to study microsolvation effects upon combining it with intermolecular pair potentials to account for solute-solvent interactions. Upon computing static properties as well as thermal and quantum fluctuation effects at ambient and low temperatures, respectively, it is shown that the POSflex model is very well suited to describe the structural properties of bare CH{sub 5}{sup +}, including hydrogen scrambling and thus fluxionality in the first place. The far- to mid-infrared spectrum up to the bending band is roughly described, whereas the model fails to account for the well-structured stretching band by construction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Integration of Heat Transfer, Stress, and Particle Trajectory Simulation

Calabazas Creek Research, Inc. developed and currently markets Beam Optics Analyzer (BOA) in the United States and abroad. BOA is a 3D, charged particle optics code that solves the electric and magnetic fields with and without the presence of particles. It includes automatic and adaptive meshing to resolve spatial scales ranging from a few millimeters to meters. It is fully integrated with CAD packages, such as SolidWorks, allowing seamless geometry updates. The code includes iterative procedures for optimization, including a fully functional, graphical user interface. Recently, time dependent, particle in cell capability was added, pushing particles synchronically under quasistatic electromagnetic fields to obtain particle bunching under RF conditions. A heat transfer solver was added during this Phase I program. Completed tasks include: (1) Added a 3D finite element heat transfer solver with adaptivity; (2) Determined the accuracy of the linear heat transfer field solver to provide the basis for development of higher order solvers in Phase II; (3) Provided more accurate and smoother power density fields; and (4) Defined the geometry using the same CAD model, while maintaining different meshes, and interfacing the power density field between the particle simulator and heat transfer solvers. These objectives were achieved using modern programming techniques and algorithms. All programming was in C++ and parallelization in OpenMP, utilizing state-of-the-art multi-core technology. Both x86 and x64 versions are supported. The GUI design and implementation used Microsoft Foundation Class.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

Isotope effects in water as investigated by neutron diffraction and path integral molecular dynamics

The structure of heavy and light water at 300 K was investigated by using a joint approach in which the method of neutron di raction with oxygen isotope substitution was combined with path integral molecular dynamics simulations. The di raction results, which give intra-molecular O-D and O-H bond distances of 0.985(5) and 0.990(5) A, were found to be in best agreement with those obtained by using the exible anharmonic TTM3-F water model. Both techniques show a di erence of '0.5% between the O-D and O-H intra-molecular bond lengths and the results support a competing quantum e ects model for water in which its structural and dynamical properties are governed by an o set between intra-molecular and inter-molecular quantum contributions. Further consideration of the O-O correlations is needed in order to improve agreement with experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H{sup +}/H{sub 2} level defining the standard hydrogen electrode, the OH{sup −}/OH{sup ∗} level corresponding to the oxidation of the hydroxyl ion, and the H{sub 2}O/OH{sup ∗} level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in overall good agreement with experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

An Open-Source Parallel EMT Simulation Framework: Preprint

As the integration level of inverter-based resources (IBR) increases, ensuring the reliable operation of the bulk power systems requires the use of electromagnetic transient (EMT) simulation tools to identify and mitigate system-wide stability risks. Conducting EMT studies for large-scale, IBR-rich grids, however, is challenging due to the inherent computational bottleneck caused by the underlying high-fidelity models and required small time steps. This paper introduces ParaEMT: an open-source, generic EMT simulation framework designed to accelerate simulations by leveraging advanced parallel computational technologies, such as high-performance computers. This paper presents a comprehensive exposition of ParaEMT, covering its modeling library, simulation strategy, framework structure, operational procedures, and auxiliary features, alongside its extensible parallel computational architecture. Notably, ParaEMT is a publicly accessible and modularized framework written in Python, thereby facilitating future development and the integration of new models and algorithms. The accuracy and efficiency of ParaEMT are demonstrated by rigorous validations via multiple case studies.

electromagnetic transient simulation↗

DOE OSTI2010

Phase-space dynamics of runaway electrons in tokamaks

The phase-space dynamics of runaway electrons is studied, including the influence of loop voltage, radiation damping, and collisions. A theoretical model and a numerical algorithm for the runaway dynamics in phase space are developed. Instead of standard integrators, such as the Runge-Kutta method, a variational symplectic integrator is applied to simulate the long-term dynamics of a runaway electron. The variational symplectic integrator is able to globally bound the numerical error for arbitrary number of time-steps, and thus accurately track the runaway trajectory in phase space. Simulation results show that the circulating orbits of runaway electrons drift outward toward the wall, which is consistent with experimental observations. The physics of the outward drift is analyzed. It is found that the outward drift is caused by the imbalance between the increase of mechanical angular momentum and the input of toroidal angular momentum due to the parallel acceleration. An analytical expression of the outward drift velocity is derived. The knowledge of trajectory of runaway electrons in configuration space sheds light on how the electrons hit the first wall, and thus provides clues for possible remedies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2010

Phase-space Dynamics of Runaway Electrons In Tokamaks

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Equation of state of hot, dense magnesium derived with first-principles computer simulations

Using two first-principles computer simulation techniques, path integral Monte Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging from 0.43 to 86.11 g cm –3 and temperatures from 20,000 K to 5×10 8 K. These conditions are relevant for the interiors of giant planets and stars as well as for shock compression measurements and inertial confinement fusion experiments. Here, we study ionization mechanisms and the electronic structure of magnesium as a function of density and temperature. We show that the L shell electrons, 2s and 2p energy bands, merge at high densities. This results in gradual ionization of the L-shell with increasing density and temperature. In this regard, Mg differs from MgO, which is also reflected in the shape of its principal shock Hugoniot curve. For Mg, we predict a single broad pressure-temperature region, where the shock compression ratio is approximately 4.9. Mg thus differs from Si and Al plasmas that exhibit two well-separated compression maxima on the Hugoniot curve for L and K shell ionizations. Finally, we study multiple shocks and effects of preheat and precompression.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

ORNL Interim Progress Report on Hydride Reorientation CIRFT Tests

A systematic study of H. B. Robinson (HBR) high burnup spent nuclear fuel (SNF) vibration integrity was performed in Phase I project under simulated transportation environments, using the Cyclic Integrated Reversible-Bending Fatigue Tester (CIRFT) hot cell testing technology developed at Oak Ridge National Laboratory in 2013–14. The data analysis on the as-irradiated HBR SNF rods demonstrated that the load amplitude is the dominant factor that controls the fatigue life of bending rods. However, previous studies have shown that the hydrogen content and hydride morphology has an important effect on zirconium alloy mechanical properties. To address the effect of radial hydrides in SNF rods, in Phase II a test procedure was developed to simulate the effects of elevated temperatures, pressures, and stresses during transfer-drying operations. Pressurized and sealed fuel segments were heated to the target temperature for a preset hold time and slow-cooled at a controlled rate. The procedure was applied to both non-irradiated/prehydrided and high-burnup Zircaloy-4 fueled cladding segments using the Nuclear Regulatory Commission-recommended 400°C maximum temperature limit at various cooling rates. Before testing high-burnup cladding, four out-of-cell tests were conducted to optimize the hydride reorientation (R) test condition with pre-hydride Zircaloy-4 cladding, which has the same geometry as the high burnup fuel samples. Test HR-HBR#1 was conducted at the maximum hoop stress of 145 MPa, at a 400°C maximum temperature and a 5°C/h cooling rate. On the other hand, thermal cycling was performed for tests HR-HBR#2, HR-HBR#3, and HR-HBR#4 to generate more radial hydrides. It is clear that thermal cycling increases the ratio of the radial hydride to circumferential hydrides. The internal pressure also has a significant effect on the radial hydride morphology. This report describes a procedure and experimental results of the four out-of-cell hydride reorientation tests of hydrided Zircaloy-4 cladding, which served as a guideline to prepare in-cell hydride reorientation samples with high burnup HBR fuel segments. This report also provides the Phase II CIRFT test data for the hydride reorientation irradiated samples. The variations in fatigue life are provided in terms of moment, equivalent stress, curvature, and equivalent strain for the tested SNFs. The CIRFT results appear to indicate that hydride reoriented treatment (HRT) have a negative effect on fatigue life, in addition to hydride reorientation effect. For HR4 specimen that had no pressurization procedure applied, the thermal annealing treatment alone showed a negative impact on the fatigue life compared to the HBR rod.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

From land use to land cover: Restoring the afforestation signal in a coupled integrated assessment - earth system model and the implications for CMIP5 RCP simulations

Climate projections depend on scenarios of fossil fuel emissions and land use change, and the IPCC AR5 parallel process assumes consistent climate scenarios across Integrated Assessment and Earth System Models (IAMs and ESMs). To facilitate consistency, CMIP5 used a novel land use harmonization to provide ESMs with seamless, 1500-2100 land use trajectories generated by historical data and four IAMs. However, we have identified and partially addressed a major gap in the CMIP5 land coupling design. The CMIP5 Community ESM (CESM) global afforestation is only 22% of RCP4.5 afforestation from 2005 to 2100. Likewise, only 17% of the Global Change Assessment Model’s (GCAM’s) 2040 RCP4.5 afforestation signal, and none of the pasture loss, were transmitted to CESM within a newly integrated model. This is a critical problem because afforestation is necessary for achieving the RCP4.5 climate stabilization. We attempted to rectify this problem by modifying only the ESM component of the integrated model, enabling CESM to simulate 66% of GCAM’s afforestation in 2040, and 94% of GCAM’s pasture loss as grassland and shrubland losses. This additional afforestation increases vegetation carbon gain by 19 PgC and decreases atmospheric CO2 gain by 8 ppmv from 2005 to 2040, implying different climate scenarios between CMIP5 GCAM and CESM. Similar inconsistencies likely exist in other CMIP5 model results, primarily because land cover information is not shared between models, with possible contributions from afforestation exceeding model-specific, potentially viable forest area. Further work to harmonize land cover among models will be required to adequately rectify this problem.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Flexible AI Models for Grid Resilience

The rapid growth in size and complexity of artificial intelligence (AI) and machine learning (ML) models has led to increased energy demands, posing a threat to the reliability of the existing power grid. This project addresses the challenge of highly intermittent and energy-intensive inference workloads by (1) developing fidelity-adaptive neural networks capable of dynamic response to grid conditions and (2) integrating these networks with power flow simulations to assess their impact on power grid reliability. We will explore both top-down and bottom-up approaches to create hierarchies of submodels that provide a controlled trade-off between power draw and prediction accuracy. The top-down method utilizes NN pruning to reduce a flagship model into progressively smaller, energy-efficient variants. The bottom-up approach employs geometrically principled weight setting strategies to construct depth-efficient models from the ground up. A real-time hardware-in-the-loop (HIL) platform will be developed to simulate a scaled AC power grid, integrating live AI workload power draw and enabling dynamic model switching in response to grid feedback. This work will provide a novel framework for evaluating the impact of flexible AI/ML workloads on grid performance and establish new methodologies for energy-aware computing in data centers. The outcomes will demonstrate that adaptive AI/ML can play a critical role in improving grid stability while advancing NREL's leadership in energy-efficient computing research.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2019

A Method for Integrating an UBEM with GIS for Spatiotemporal Visualization and Analysis

Leveraging Geographic Information Systems (GIS) for spatiotemporal visualization and analysis of simulated UBEM datasets and real-world data simultaneously can assist in identifying opportunities, as well as potential barriers, to energy efficient and climate adaptation strategies. However, current GIS-based models that support interactive exploration of adaptation strategies and future scenarios are scarce and do not easily incorporate building energy use data for visual analysis over time. This paper describes a workflow to integrate simulated building energy consumption data associated with variable energy efficiency scenarios within a GIS platform for interactive spatiotemporal visualization to support climate adaptation decision-making. The contribution of the work presented is in the ability to selectively view and analyze simulated building energy performance data layered with other real-world geospatial data through an automated feedback loop between an UBEM and ArcGIS. An interactive interface is designed in ArcGIS to enable users to explore building performance scenarios spatially and over time. Using a downtown neighborhood in Syracuse, New York, USA, as a case study, preliminary results demonstrate how the workflow provides insight into existing energy use issues and potential for implementing strategies such as energy load shifting or building retrofits. A discussion includes opportunities as well as challenges to the workflow in facilitating understanding of urban energy model outputs by multiple stakeholders in evaluating potential energy efficient strategies.

ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION↗

DOE OSTI2020

The electrolyte comprising more robust water and superhalides transforms Zn-metal anode reversibly and dendrite-free

A great challenge for all aqueous batteries, including Zn-metal batteries, is the parasitic hydrogen evolution reaction on the low-potential anode. Herein, we report the formula of a highly concentrated aqueous electrolyte that mitigates hydrogen evolution by transforming water molecules more inert. The electrolyte comprises primarily ZnCl 2 and LiCl as an additive, both of which are inexpensive salts. The O–H covalent bonds in water get strengthened in a chemical environment that has fewer hydrogen bonding interactions and a greater number of Zn–Cl superhalides, as suggested by integrated characterization and simulation. As a result, the average Coulombic efficiency of zinc-metal anode is raised to an unprecedented >99.7% at 1 mA cm –2 . In the new electrolyte, the plating/stripping processes leave the zinc-metal anode dendrite-free, and the zinc-metal anode delivers stable plating/stripping cycles for 4000 hours with an areal capacity of 4 mAh cm –2 at 2 mA cm –2 . Furthermore, the high Coulombic efficiency of zinc-metal anode in the ZnCl 2 -LiCl mixture electrolyte is demonstrated in full cells with a limited anode. The V 2 O 5 ·H 2 O| |Zn full cell with an N/P mass ratio of 1.2 delivers a stable life of more than 2500 cycles, and the LiMn 2 O 4 | |Zn hybrid cell with an N/P mass ratio of 0.6 exhibits 1500 cycles in its stable life.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

XScan: An Integrated Tool for Understanding Open Source Community-Based Scientific Code

Many scientific communities have adopted community-based models that integrate multiple components to simulate whole system dynamics. The community software projects’ complexity, stems from the integration of multiple individual software components that were developed under different application requirements and various machine architectures, has become a challenge for effective software system understanding and continuous software development. The paper presents an integrated software toolkit called X-ray Software Scanner (in abbreviation, XScan) for a better understanding of large-scale community-based scientific codes. Our software tool provides support to quickly summarize the overall information of scientific codes, including the number of lines of code, programming languages, external library dependencies, as well as architecture-dependent parallel software features. The XScan toolkit also realizes a static software analysis component to collect detailed structural information and provides an interactive visualization and analysis of the functions. We use a large-scale community-based Earth System Model to demonstrate the workflow, functions and visualization of the toolkit. We also discuss the application of advanced graph analytics techniques to assist software modular design and component refactoring.

Zheng, Weijian↗