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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.

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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Comparing published scientific journal articles to their pre-print versions

Academic publishers claim that they add value to scholarly communications by coordinating reviews and contributing and enhancing text during publication. These contributions come at a considerable cost: US academic libraries paid $1.7 billion for serial subscriptions in 2008 alone. Library budgets, in contrast, are flat and not able to keep pace with serial price inflation. Here, we have investigated the publishers’ value proposition by conducting a comparative study of pre-print papers from two distinct science, technology, and medicine corpora and their final published counterparts. This comparison had two working assumptions: (1) If the publishers’ argument is valid, the text of a pre-print paper should vary measurably from its corresponding final published version, and (2) by applying standard similarity measures, we should be able to detect and quantify such differences. Our analysis revealed that the text contents of the scientific papers generally changed very little from their pre-print to final published versions. These findings contribute empirical indicators to discussions of the added value of commercial publishers and therefore should influence libraries’ economic decisions regarding access to scholarly publications.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Field validation of dynamic mechanical torque measurements using fiber-optic strain sensors for geared wind turbines

Abstract Accurate knowledge of the mechanical loads of wind turbine gearboxes has become essential in modern, highly loaded gearbox designs, as maintaining or even improving gearbox reliability with increasing torque density demands is proving to be challenging. Unfortunately, the traditional method of measuring dynamic mechanical torque using strain gauges placed on the outer surface of a rotating shaft and transmitting the resulting signal is unsuitable for serial deployment due to technical and economic constraints. An alternative method based on fiber-optic strain sensors placed on the stationary outer surface of the gearbox ring gear has been proposed. Like shaft torsion, the radial deformation of the ring gear is proportionate to the rotor torque. Placing the sensors on a stationary component is a cost-effective alternative for serial implementation because the need for complex and expensive data transfer via wireless transmission or a slip ring is eliminated. In this paper, we present the results of an extensive field experiment conducted to evaluate the torque measurement accuracy of this novel sensing solution installed on the gearbox of a Gamesa G97 2-MW wind turbine at the National Renewable Energy Laboratory’s Flatirons Campus. Torque measurements derived from fiber-optic strain sensors placed on the ring gear of the planetary stage are compared to conventional torque measurements from strain gauges placed on the main shaft. Two different torque estimation data processing methods were evaluated, with the method based on operational deflection shapes providing the most accurate results with an average normalized root mean square error below 0.7% for a load revolution distribution analysis. The effect of operating conditions on the torque estimate was also investigated, and the third planet-passing operational deflection shape was found to be the least sensitive to nontorque load-related effects. The fiber-optic strain sensors’ successful operation during the complete test campaign has demonstrated a robust and accurate solution for fleet-wide enhanced gearbox remaining useful life estimation.

17 WIND ENERGY↗
DOE OSTI2018

Modeling longitudinal INMA(1) with COM–Poisson innovation under non-stationarity: application to medical data

This paper introduces an observation-driven (OD) longitudinal integer-valued moving average model of order 1 (INMA(1)) with COM–Poisson innovations under non-stationary moment conditions. This new longitudinal model provides lot of practical flexibility in terms of modeling a wide range of over-, under-dispersion and any mixed level of dispersion. In this set-up, the model parameters of primary interest consist of the regression and dispersion effects while the serial autocorrelation parameters are treated as nuisance. A robust Generalized Quasi-Likelihood approach is formulated to estimate the different set of parameters. The performance of the estimating algorithm is assessed via Monte Carlo experiments under various combination of the serial and dispersion values and is compared with the existing adaptive generalized method of moments. Application to two medical data: epileptic seizures and polyposis counts are also illustrated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

OpenMP and MPI implementations of an elasto-viscoplastic fast Fourier transform-based micromechanical solver for fast crystal plasticity modeling

Here, we explore several parallel implementations of an elasto-viscoplastic fast Fourier transform (EVPFFT) model using Message Passing Interface (MPI), OpenMP, and a hybrid of MPI and OpenMP to efficiently predict micromechanical response of polycrystals. Performance studies using EVPFFT are performed based on domain decomposition over voxels of a periodic cell, which is a representative volume element (RVE) of polycrystalline copper. We begin by parallelizing the computationally intensive Newton–Raphson (NR) single crystal solver within EVPFFT. Next, we compare the performance of the serial and parallel FFTW (Fastest Fourier Transform in the West) using OpenMP (OpenMP-FFTW) and MPI (MPI-FFTW) with the original Numerical Recipes-based FOURN routine within EVPFFT. In the parallel environment, we find that the FFT calculations are best performed using the MPI version of FFTW. Finally, the remainder of the code, except read/write subroutines, is parallelized. Significant speedups of the original EVPFFT model are achieved using MPI on shared memory multicore workstations. Furthermore, results achieved on a distributed memory Cray supercomputer show promising strong and weak scalability and in some cases even super scalability for the single crystal NR solver in EVPFFT. MPI-FFTW also scales perfectly for microstructure RVEs larger than 64 3 FFT voxels. For example, the MPI-EVPFFT parallel version of the code accelerates the simulations for approximately two orders of magnitude using 64 cores over the old serial code for an RVE size of 128 3 . Finally, the parallel EVPFFT code developed in this work can run massive voxel-based microstructural RVEs taking the advantages of thousands of logical cores provided by more advanced clusters.

42 ENGINEERING↗
DOE OSTI2021

3D imaging techniques for characterising microcracks in cement-based materials

Concrete inherently contains pores and microcracks that can adversely impact its mechanical properties and long-term durability. However, characterising microcracks is difficult due to their complex, multiscale and three-dimensional (3D) nature. This paper presents an evaluation of 3D imaging techniques for characterising microcracks induced by different mechanisms. Seven cement pastes, mortars and concretes subjected to drying shrinkage, autogenous shrinkage and freeze-thaw cycles were investigated using focused ion beam nanotomography (FIB-nt), broad ion beam serial section tomography (BIB-SST), laser scanning confocal microscopy (LSCM) combined with serial sectioning and X-ray microtomography (μCT). The study shows that the characteristics of microcracks vary significantly depending on exposure conditions. Yet there is no single technique that can capture the entire size range of microcracks from sub to tens of μm within a sufficiently representative sampling volume. The achievable image volume and resolution, and the advantages and disadvantages of each technique are compared and discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Alternating Anderson–Richardson method: An efficient alternative to preconditioned Krylov methods for large, sparse linear systems

Here, we present the Alternating Anderson–Richardson (AAR) method: an efficient and scalable alternative to preconditioned Krylov solvers for the solution of large, sparse linear systems on high performance computing platforms. Specifically, we generalize the recently proposed Alternating Anderson–Jacobi (AAJ) method (Pratapa et al., 2016) to include preconditioning, discuss efficient parallel implementation, and provide serial MATLAB and parallel C/C++ implementations. In serial applications to nonsymmetric systems, we find that AAR is comparably robust to GMRES, using the same preconditioning, while often outperforming it in time to solution; and find AAR to be more robust than Bi-CGSTAB for the problems considered. In parallel applications to the Helmholtz and Poisson equations, we find that AAR shows superior strong and weak scaling to GMRES, Bi-CGSTAB, and Conjugate Gradient (CG) methods, using the same preconditioning, with consistently shorter times to solution at larger processor counts. Finally, in massively parallel applications to the Poisson equation, on up to 110,592 processors, we find that AAR shows superior strong and weak scaling to CG, with shorter minimum time to solution. We thus find that AAR offers a robust and efficient alternative to current state-of-the-art solvers, with increasing advantages as the number of processors grows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

MPI + OpenACC: Accelerating radiation transport mini-application, minisweep, on heterogeneous systems

According to the article, architectures are rapidly evolving, and exascale machines are expected to offer billion-way concurrency. We need to rethink algorithms, languages and programming models among other components in order to migrate large scale applications and explore parallelism on these machines. Although directive-based programming models allow programmers to worry less about programming and more about science, expressing complex parallel patterns in these models can be a daunting task especially when the goal is to match the performance that the hardware platforms can offer. One such pattern is wavefront. This paper extensively studies a wavefront-based miniapplication for Denovo, a production code for nuclear reactor modeling. We parallelize the Koch–Baker–Alcouffe (KBA) parallel-wavefront sweep algorithm in the main kernel of Minisweep (the miniapplication) using CUDA 9.0, OpenMP 4.0 (SIMD) and OpenACC 2.6. Our OpenACC implementation running on NVIDIA’s next-generation Volta GPU boasts an 85.06x speedup over serial code, which is larger than CUDA’s 83.72x speedup over the same serial implementation. We also explore the scalability of our solution using MPI to decompose our simulation domain, allowing us to run on many nodes and accelerators present in state-of-the-art HPC systems. Our parallelization effort across platforms also motivated us to define an abstract parallelism model that is architecture independent, with a goal of creating software abstractions that can be used by applications employing the wavefront sweep motif.

Computer Science↗
DOE OSTI2018

Urban residential greenspace and mental health in youth: Different approaches to testing multiple pathways yield different conclusions

Highlights: • We compared single and parallel mediation models to serial mediation models. • Single mediation models suggested mediation through neighborhood restorative quality. • Parallel mediation models did not find any mediation through restorative quality. • There was serial mediation through restorative quality, physical activity and social cohesion. • Testing mediators alone or in parallel may lead to incorrect inferences. Urban greenspace can benefit mental health through multiple mechanisms. They may work together, but previous studies have treated them as independent.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Spatial profiling of stapled α–helical peptide ATSP-7041 in mouse whole-body thin tissue sections using droplet-based liquid microjunction surface sampling-HPLC-ESI–MS/MS

Here, the application of a fully automated autosampler/HPLC-ESI–MS/MS system for spatially resolved quantitative droplet-based liquid extraction surface sampling/profiling of stapled α–helical peptide ATSP-7041 in mouse whole-body thin tissue sections is reported. 20-μm-thick serial tissue sections of an ATSP-7041 dosed mouse were prepared and the absolute concentration of the targeted peptide was first determined in different organs using 2.3-mm diameter tissue punches, standard bulk tissue extraction protocols, and subsequent HPLC separation and tandem mass spectrometric analysis. The same organs/locations were then analyzed in neighboring tissue sections using the droplet-based surface sampling approach. The observed ATSP-7041 concentration using this method was always significantly lower than that measured by the tissue punch workflow at the same tissue location of a serial section. Calculated extraction efficiencies were 10.7 ± 0.5% (brain), 11.0 ± 3.2% (liver spot 1), 10.7 ± 2.6% (liver spot 2), 15.0 ± 0.6% (lung) and 12.9 ± 0.7% (blood). While these extraction efficiency values were low, they were reproducible within a given organ. This suggests that once the extraction efficiency is established for a given tissue type and drug, the reproducibility of the droplet-based approach could provide a non-labor intensive and high-throughput means to acquire spatially resolved quantitative analysis of multiple samples of the same type.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Imaging Biomarker Dynamics in an Intracranial Murine Glioma Study of Radiation and Antiangiogenic Therapy

Purpose: There is a growing need for noninvasive biomarkers to guide individualized spatiotemporal delivery of radiation therapy (RT) and antiangiogenic (AA) therapy for brain tumors. This study explored early biomarkers of response to RT and the AA agent sunitinib (SU), in a murine intracranial glioma model, using serial magnetic resonance imaging (MRI). Methods and Materials: Mice with MRI-visible tumors were stratified by tumor size into 4 therapy arms: control, RT, SU, and SU plus RT (SURT). Single-fraction conformal RT was delivered using MRI and on-line cone beam computed tomography (CT) guidance. Serial MR images (T2-weighted, diffusion, dynamic contrast-enhanced and gadolinium-enhanced T1-weighted scans) were acquired biweekly to evaluate tumor volume, apparent diffusion coefficient (ADC), and tumor perfusion and permeability responses (K{sub trans}, K{sub ep}). Results: Mice in all treatment arms survived longer than those in control, with a median survival of 35 days for SURT (P<.0001) and 30 days for RT (P=.009) and SU (P=.01) mice vs 26 days for control mice. At Day 3, ADC rise was greater with RT than without (P=.002). Sunitinib treatment reduced tumor perfusion/permeability values with mean K{sub trans} reduction of 27.6% for SU (P=.04) and 26.3% for SURT (P=.04) mice and mean K{sub ep} reduction of 38.1% for SU (P=.01) and 27.3% for SURT (P=.02) mice. The magnitude of individual mouse ADC responses at Days 3 and 7 correlated with subsequent tumor growth rate R values of −0.878 (P=.002) and −0.80 (P=.01), respectively. Conclusions: Early quantitative changes in diffusion and perfusion MRI measures reflect treatment responses soon after starting therapy and thereby raise the potential for these imaging biomarkers to guide adaptive and potentially individualized therapy approaches in the future.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Real-time Tumor Oxygenation Changes After Single High-dose Radiation Therapy in Orthotopic and Subcutaneous Lung Cancer in Mice: Clinical Implication for Stereotactic Ablative Radiation Therapy Schedule Optimization

Purpose: To investigate the serial changes of tumor hypoxia in response to single high-dose irradiation by various clinical and preclinical methods to propose an optimal fractionation schedule for stereotactic ablative radiation therapy. Methods and Materials: Syngeneic Lewis lung carcinomas were grown either orthotopically or subcutaneously in C57BL/6 mice and irradiated with a single dose of 15 Gy to mimic stereotactic ablative radiation therapy used in the clinic. Serial [{sup 18}F]-misonidazole (F-MISO) positron emission tomography (PET) imaging, pimonidazole fluorescence-activated cell sorting analyses, hypoxia-responsive element-driven bioluminescence, and Hoechst 33342 perfusion were performed before irradiation (day −1), at 6 hours (day 0), and 2 (day 2) and 6 (day 6) days after irradiation for both subcutaneous and orthotopic lung tumors. For F-MISO, the tumor/brain ratio was analyzed. Results: Hypoxic signals were too low to quantitate for orthotopic tumors using F-MISO PET or hypoxia-responsive element-driven bioluminescence imaging. In subcutaneous tumors, the maximum tumor/brain ratio was 2.87 ± 0.483 at day −1, 1.67 ± 0.116 at day 0, 2.92 ± 0.334 at day 2, and 2.13 ± 0.385 at day 6, indicating that tumor hypoxia was decreased immediately after irradiation and had returned to the pretreatment levels at day 2, followed by a slight decrease by day 6 after radiation. Pimonidazole analysis also revealed similar patterns. Using Hoechst 33342 vascular perfusion dye, CD31, and cleaved caspase 3 co-immunostaining, we found a rapid and transient vascular collapse, which might have resulted in poor intratumor perfusion of F-MISO PET tracer or pimonidazole delivered at day 0, leading to decreased hypoxic signals at day 0 by PET or pimonidazole analyses. Conclusions: We found tumor hypoxia levels decreased immediately after delivery of a single dose of 15 Gy and had returned to the pretreatment levels 2 days after irradiation and had decreased slightly by day 6. Our results indicate that single high-dose irradiation can produce a rapid, but reversible, vascular collapse in tumors.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Conformal Avoidance of Normal Organs at Risk by Perfusion-Modulated Dose Sculpting in Tumor Single-Dose Radiation Therapy

Although 24 Gy single-dose radiation therapy (SDRT) renders >90% 5-year local relapse-free survival in human solid tumor lesions, SDRT delivery is not feasible in ∼50% of oligometastatic lesions owing to interference by dose/volume constraints of a serial organ at risk (OAR). Conformal OAR avoidance is based on a hypothetical model positing that the recently described SDRT biology specifically permits volumetric subdivision of the SDRT dose, such that high-intensity vascular drivers of SDRT lethality, generated within a major tumor subvolume exposed to a high 24 Gy dose (high-dose planning target volume [PTV{sub HD]}), would equilibrate SDRT signaling intensity throughout the tumor interstitial space, rendering bystander radiosensitization of a minor subvolume (perfusion-modulated dose sculpting PTV [PTV{sub PMDS}]), dose-sculpted to meet a serial OAR dose/volume constraint. An engineered PTV{sub PMDS} may thus yield tumor ablation despite PMDS dose reduction and conformally avoiding OAR exposure to a toxic dose.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

Massively parallel Monte Carlo for many-particle simulations on GPUs

Current trends in parallel processors call for the design of efficient massively parallel algorithms for scientific computing. Parallel algorithms for Monte Carlo simulations of thermodynamic ensembles of particles have received little attention because of the inherent serial nature of the statistical sampling. In this paper, we present a massively parallel method that obeys detailed balance and implement it for a system of hard disks on the GPU. We reproduce results of serial high-precision Monte Carlo runs to verify the method. This is a good test case because the hard disk equation of state over the range where the liquid transforms into the solid is particularly sensitive to small deviations away from the balance conditions. On a Tesla K20, our GPU implementation executes over one billion trial moves per second, which is 148 times faster than on a single Intel Xeon E5540 CPU core, enables 27 times better performance per dollar, and cuts energy usage by a factor of 13. With this improved performance we are able to calculate the equation of state for systems of up to one million hard disks. These large system sizes are required in order to probe the nature of the melting transition, which has been debated for the last forty years. In this paper we present the details of our computational method, and discuss the thermodynamics of hard disks separately in a companion paper.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Exponential Runge-Kutta Parareal for non-diffusive equations

Parareal is a well-known parallel-in-time algorithm that combines a coarse and fine propagator within a parallel iteration. It allows for large-scale parallelism that leads to significantly reduced computational time compared to serial time-stepping methods. However, like many parallel-in-time methods it can fail to converge when applied to non-diffusive equations such as hyperbolic systems or dispersive nonlinear wave equations. Here, this paper explores the use of exponential integrators within the Parareal iteration. Exponential integrators are particularly interesting candidates for Parareal because of their ability to resolve fast-moving waves, even at the large stepsizes used by coarse propagators. This work begins with an introduction to exponential Parareal integrators followed by several motivating numerical experiments involving the nonlinear Schrödinger equation. These experiments are then analyzed using linear analysis that approximates the stability and convergence properties of the exponential Parareal iteration on nonlinear problems. The paper concludes with two additional numerical experiments involving the dispersive Kadomtsev-Petviashvili equation and the hyperbolic Vlasov-Poisson equation. These experiments demonstrate that exponential Parareal methods offer improved time-to-solution compared to serial exponential integrators when solving certain non-diffusive equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Accurate modeling and reconstruction of three-dimensional percolating filamentary microstructures from two-dimensional micrographs via dilation-erosion method

Heterogeneous materials are ubiquitous in nature and synthetic situations and have a wide range of important engineering applications. Accurate modeling and reconstructing three-dimensional (3D) microstructure of topologically complex materials from limited morphological information such as a two-dimensional (2D) micrograph is crucial to the assessment and prediction of effective material properties and performance under extreme conditions. Here, we extend a recently developed dilation–erosion method and employ the Yeong–Torquato stochastic reconstruction procedure to model and generate 3D austenitic–ferritic cast duplex stainless steel microstructure containing percolating filamentary ferrite phase from 2D optical micrographs of the material sample. Specifically, the ferrite phase is dilated to produce a modified target 2D microstructure and the resulting 3D reconstruction is eroded to recover the percolating ferrite filaments. The dilation–erosion reconstruction is compared with the actual 3D microstructure, obtained from serial sectioning (polishing), as well as the standard stochastic reconstructions incorporating topological connectedness information. The fact that the former can achieve the same level of accuracy as the latter suggests that the dilation–erosion procedure is tantamount to incorporating appreciably more topological and geometrical information into the reconstruction while being much more computationally efficient. - Highlights: • Spatial correlation functions used to characterize filamentary ferrite phase • Clustering information assessed from 3D experimental structure via serial sectioning • Stochastic reconstruction used to generate 3D virtual structure 2D micrograph • Dilation–erosion method to improve accuracy of 3D reconstruction.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Comparison of three-dimensional morphologies of abnormally growing grains between Monte Carlo simulations and experiments of Fe-3% Si steel

Highlights: • Grains with sub-boundaries grew abnormally in the MC simulation with realistic grain boundary energy. • The experimental 3-D morphology of Goss grain was reconstructed from serially sectioned images. • 2-D sectioned microstructures of the MC simulation and experiment have highly irregular shape. • Both simulated and experimental 3-D morphologies of AGG have similar complicated shapes. - Abstract: Three-dimensional (3-D) Monte Carlo simulations of grain growth with sub-boundaries in the presence of precipitates were performed based on the distribution of realistic grain boundary energy data. The simulated grains with sub-boundaries grew abnormally. The simulated and experimental morphologies of the abnormally growing grains in Fe-3%Si steel were compared. The experimental 3-D morphology was reconstructed from serially sectioned images. Both the simulated and experimental 3-D morphologies of abnormally growing grains have highly irregular and complicated shapes whereas both the simulated and experimental 3-D morphologies of normally growing grains have relatively regular and simple shapes. Growth by wetting is responsible for the highly irregular shape of the experimental abnormally growing grains of Fe-3%Si steel as well as for the highly irregular shape of the simulated abnormally growing grains.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Mid-infrared emissions of Pr{sup 3+}-doped GeS{sub 2}–Ga{sub 2}S{sub 3}–CdI{sub 2} chalcohalide glasses

Graphical abstract: ∼4.6 μm mid-infrared fluorescence emission from Pr{sup 3+} in the sulfide glass is successfully observed at room temperature excited by a 2.01 μm Tm{sup 3+}:YAG ceramic laser system. - Highlights: • Serial Pr{sup 3+}-doped GeS{sub 2}–Ga{sub 2}S{sub 3}–CdI{sub 2} chalcohalide glasses were synthesized. • ∼4.6 μm mid-infrared fluorescence from Pr{sup 3+} was observed at room temperature. • The compositional dependence of luminescence properties was studied. • Radiative properties have been determined using the Judd–Ofelt theory. - Abstract: For elucidation of the glass composition’s influence on the spectroscopic properties in the chalcohalide system and the discovery of a new material for applications in mid-infrared fiber-lasers, a serial Pr{sup 3+}-doped (100 − x)(0.8GeS{sub 2}·0.2Ga{sub 2}S{sub 3})xCdI{sub 2} (x = 5, 10, 15 and 20) chalcohalide glasses were prepared. ∼4.6 μm mid-infrared fluorescence emission from Pr{sup 3+} in the sulfide glass is successfully observed at room temperature excited by a 2.01 μm Tm{sup 3+}:YAG ceramic laser system, and the effective line-width of fluorescence band is 106–227 nm. Intense compositional dependence of mid-infrared emissions is found. The radiative rates of Pr{sup 3+} ions in these glasses were calculated by using the Judd–Ofelt theory.

36 MATERIALS SCIENCE↗
DOE OSTI2025

gRASPA

GPU Monte Carlo Simulation Code with a taste of RASPA We present enhancements in Monte Carlo simulation speed and functionality within an open-source code, gRASPA, which uses graphical processing units (GPUs) to achieve significant performance improvements compared to serial, CPU implementations of Monte Carlo. The code supports a wide range of Monte Carlo simulations, including canonical ensemble (NVT), grand canonical, NVT Gibbs, Widom test particle insertions, and continuous-fractional component Monte Carlo. Implementation of grand canonical transition matrix Monte Carlo (GC-TMMC) and a novel feature to allow different moves for the different components of metal-organic framework (MOF) structures exemplify the capabilities of gRASPA for precise free energy calculations and enhanced adsorption studies, respectively. The introduction of a High-Throughput Computing (HTC) mode permits many Monte Carlo simulations on a single GPU device for accelerated materials discovery. The code can incorporate machine learning (ML) potentials. The open-source nature of gRASPA promotes reproducibility and openness in science, and users may add features to the code and optimize it for their own purposes. The code is written in CUDA/C++ and SYCL/C++ to support different GPU vendors. The gRASPA code is publicly available at https://github.com/snurr-group/gRASPA.

Li, Zhao [Purdue/Northwestern/Notre Dame Universit↗