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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 1,261 records · Page 70

Parallel Object-Oriented Computation Applied to a Finite Element Problem

The conventional wisdom in the scientific computing community is that the best way to solve large-scale numerically intensive scientific problems on today's parallel MIMD computers is to use Fortran or C programmed in a data-parallel style using low-level message-passing primitives. This approach inevitably leads to nonportable codes, extensive development time, and restricts parallel programming to the domain of the expert programmer. We believe that these problems are not inherent to parallel computing but are the result of the tools used. We will show that comparable performance can be achieved with little effort if better tools that present higher level abstractions are used.

parallel object-oriented computation scientific pr↗

Manufacturing Cost Levelization Model – A User’s Guide

The Manufacturing Cost Levelization Model is a cost-performance techno-economic model that estimates total large-scale manufacturing costs for necessary to produce a given product. It is designed to provide production cost estimates for technology researchers to help guide technology research and development towards an eventual cost-effective product. The model presented in this user’s guide is generic and can be tailored to the manufacturing of any product, including the generation of electricity (as a product). This flexibility, however, requires the user to develop the processes and process efficiencies that represents a full-scale manufacturing facility. The generic model is comprised of several modules that estimate variable costs (material, labor, and operating), fixed costs (capital & maintenance), financing structures (debt and equity financing), and tax implications (taxable income after equipment and building depreciation, debt interest payments, and expenses) of a notional manufacturing plant. A cash-flow method is used to estimate a selling price necessary for the manufacturing plant to recover its total cost of production. A levelized unit sales price ($ per unit of product) is determined by dividing the net-present value of the manufacturing plant’s expenses ($) by the net present value of its product output. A user defined production schedule drives the cash-flow method that determines the levelized unit price. In addition, an analyst can increase the levelized unit price to include a gross profit margin to estimate a product sales price. This model allows an analyst to understand the effect that any input variables could have on the cost of manufacturing a product. In addition, the tool is able to perform sensitivity analysis, which can be used to identify the key variables and assumptions that have the greatest influence on the levelized costs. This component is intended to help technology researchers focus their research attention on tasks that offer the greatest opportunities for cost reduction early in the research and development stages of technology invention.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Preparing an Incompressible-Flow Fluid Dynamics Code for Exascale-Class Wind Energy Simulations: Preprint

The US Department of Energy has identified Exascale-Class wind farm simulation tools as critical to wind energy scientific discovery. A primary objective of the Exawind project is to build high-performance, predictive Computational Fluid Dynamics tools that satisfy these modeling needs. GPU accelerators will serve as the computational thoroughbreds of next generation, Exascale-Class, platforms. Here, we report on our efforts for preparing the Exawind unstructured mesh solver, Nalu-Wind, for Exascale-Class machines. For computing at this scale, a simple port of the incompressible-flow algorithms to GPUs is not sufficient. One needs novel algorithms that are application aware, memory efficient, and optimized for latest generation GPU devices to get high-performance. The result of our efforts are unstructured mesh simulations of wind turbines that use 1/6 the compute resources of Summit supercomputer at Oak Ridge National Lab. In particular, we demonstrate a first-of-its-kind, simulation using Algebraic Multigrid solvers on over 4000 GPUs.

algebraic multigrid↗

SU-F-P-19: Fetal Dose Estimate for a High-Dose Fluoroscopy Guided Intervention Using Modern Data Tools

Purpose: An accurate dose estimate is necessary for effective patient management after a fetal exposure. In the case of a high-dose exposure, it is critical to use all resources available in order to make the most accurate assessment of the fetal dose. This work will demonstrate a methodology for accurate fetal dose estimation using tools that have recently become available in many clinics, and show examples of best practices for collecting data and performing the fetal dose calculation. Methods: A fetal dose estimate calculation was performed using modern data collection tools to determine parameters for the calculation. The reference point air kerma as displayed by the fluoroscopic system was checked for accuracy. A cumulative dose incidence map and DICOM header mining were used to determine the displayed reference point air kerma. Corrections for attenuation caused by the patient table and pad were measured and applied in order to determine the peak skin dose. The position and depth of the fetus was determined by ultrasound imaging and consultation with a radiologist. The data collected was used to determine a normalized uterus dose from Monte Carlo simulation data. Fetal dose values from this process were compared to other accepted calculation methods. Results: An accurate high-dose fetal dose estimate was made. Comparison to accepted legacy methods were were within 35% of estimated values. Conclusion: Modern data collection and reporting methods ease the process for estimation of fetal dose from interventional fluoroscopy exposures. Many aspects of the calculation can now be quantified rather than estimated, which should allow for a more accurate estimation of fetal dose.

60 APPLIED LIFE SCIENCES↗

Excess carrier concentration in silicon devices and wafers: How bulk properties are expected to accelerate light and elevated temperature degradation

Light and elevated temperature induced degradation (LeTID) is accelerated nearly linearly by the presence of excess carriers. It is therefore important to understand how excess carrier concentration (Δn) changes as a function of exposure conditions, materials properties, and sample structure. We simulate Δn as a function of wafer thickness and bulk minority carrier lifetime (τ) in solar cells and wafers using SCAPS and Quokka3. We also derive closed-form analytic expressions. For wafers, there is a near-linear relationship between Δn and τ or thickness, whereas for solar cells, Δn in the bulk may become limited by rear surface recombination. Thus, LeTID may progress more quickly in wafers than in cells, with a stronger dependence on τ. When comparing experiments, observed degradation rates must be corrected between samples or conditions to account for differences in Δn. This study demonstrates three tools to estimate the magnitude of such corrections, which can aid in the quantitative interpretation of LeTID data and performance predictions. Finally, while each tool yields similar results, there are advantages to each approach that must be weighed in terms of simplicity of inputs versus sophistication of treatment. Incomplete specification of back contact characteristics in commercial products is identified as an important contributor to uncertainty in expected LeTID rates.

36 MATERIALS SCIENCE↗

Parallelization of NAS Benchmarks for Shared Memory Multiprocessors

This paper presents our experiences of parallelizing the sequential implementation of NAS benchmarks using compiler directives on SGI Origin2000 distributed shared memory (DSM) system. Porting existing applications to new high performance parallel and distributed computing platforms is a challenging task. Ideally, a user develops a sequential version of the application, leaving the task of porting to new generations of high performance computing systems to parallelization tools and compilers. Due to the simplicity of programming shared-memory multiprocessors, compiler developers have provided various facilities to allow the users to exploit parallelism. Native compilers on SGI Origin2000 support multiprocessing directives to allow users to exploit loop-level parallelism in their programs. Additionally, supporting tools can accomplish this process automatically and present the results of parallelization to the users. We experimented with these compiler directives and supporting tools by parallelizing sequential implementation of NAS benchmarks. Results reported in this paper indicate that with minimal effort, the performance gain is comparable with the hand-parallelized, carefully optimized, message-passing implementations of the same benchmarks.

Waheed, Abdul↗

Hydrogen Storage System Modeling: Public Access, Maintenance, and Enhancements

The hydrogen storage system modeling project aims to develop new and enhance existing material-based hydrogen storage system models and make them accessible to the research community through a public web page. Updating existing storage systems models supports material developers in evaluating the performance of their new materials in mobile and stationary applications relative to the available DOE Technical Targets. Developing new tools helps researchers evaluate the performance of hydrogen storage materials developed under HyMARC activities or other fundamental hydrogen storage materials discovery research. New models will also work for validating alternatives to material-based systems (liquefied & gaseous hydrogen), comparing various mobile and stationary use cases, and expand to include medium-, heavy-duty, and mining vehicles and stationary application(s).

AMR↗

Evaluation of Dual-Launch Lunar Architectures Using the Mission Assessment Post Processor

The National Aeronautics and Space Administrations (NASA) Constellation Program is currently designing a new transportation system to replace the Space Shuttle, support human missions to both the International Space Station (ISS) and the Moon, and enable the eventual establishment of an outpost on the lunar surface. The present Constellation architecture is designed to meet nominal capability requirements and provide flexibility sufficient for handling a host of contingency scenarios including (but not limited to) launch delays at the Earth. This report summarizes a body of work performed in support of the Review of U.S. Human Space Flight Committee. It analyzes three lunar orbit rendezvous dual-launch architecture options which incorporate differing methodologies for mitigating the effects of launch delays at the Earth. NASA employed the recently-developed Mission Assessment Post Processor (MAPP) tool to quickly evaluate vehicle performance requirements for several candidate approaches for conducting human missions to the Moon. The MAPP tool enabled analysis of Earth perturbation effects and Earth-Moon geometry effects on the integrated vehicle performance as it varies over the 18.6-year lunar nodal cycle. Results are provided summarizing best-case and worst-case vehicle propellant requirements for each architecture option. Additionally, the associated vehicle payload mass requirements at launch are compared between each architecture and against those of the Constellation Program. The current Constellation Program architecture assumes that the Altair lunar lander and Earth Departure Stage (EDS) vehicles are launched on a heavy lift launch vehicle. The Orion Crew Exploration Vehicle (CEV) is separately launched on a smaller man-rated vehicle. This strategy relaxes man-rating requirements for the heavy lift launch vehicle and has the potential to significantly reduce the cost of the overall architecture over the operational lifetime of the program. The crew launch occurs first, four days prior to the optimal trans-lunar injection (TLI) departure window. This is done to allow for launch delays in the Altair/EDS launch. During this time, the Orion vehicle is required to conduct orbit maintenance while loitering in low Earth orbit (LEO). The alternative architectures presented aim to eliminate the need for costly orbit maintenance maneuvers while loitering in LEO. In all of the alternative architectures considered, it is assumed that the Altair and Orion vehicles are nominally launched 90 minutes apart, depart the Earth separately, and complete the rendezvous and docking sequence at the Moon. In this lunar orbit rendezvous (LOR) strategy, both the Altair and Orion vehicles will require separate EDS stages, and each will be required to perform lunar orbit insertion (LOI). This has the effect of balancing payload requirements between the two launch vehicles at the Earth. In this case, the overall payload mass is increased slightly, but the increased mission costs could potentially be offset by requiring the construction of two rockets similar in size and nature, unlike the current Constellation architecture. Three dual-launch architecture options with LOR were evaluated, which incorporate differing methodologies for mitigating the effects of launch delays at the Earth. Benefits and drawbacks of each of the dual-launch architecture options with LOR are discussed and the overall mission performance is compared with that of the existing Constellation Program lunar architecture.

Stewart, Shaun M.↗

Partnership for Edge Physics Simulation (EPSI)

We propose to develop advanced simulation codes, based upon an extreme parallelism, first principles kinetic approach, to address the challenges associated with the edge region of magnetically confined plasmas. This work is relevant to both existing magnetic fusion facilities and essential for next-generation burning plasma experiments, such as ITER where success is critically dependent upon H-mode operation achieving an edge pedestal of sufficient height for good core plasma performance without producing deleterious large scale edge localized instabilities. The plasma edge presents a well-known set of multi-physics, multi-scale problems involving complex 3D magnetic geometry. Perhaps the greatest computational challenge is the lack of scale separation – temporal scales for drift waves, Alfven waves, ELM dynamics for example have strong overlap. Similar overlap occurs on the spatial scales for the ion poloidal gyro-radius, drift wave and pedestal width. The traditional approach of separating fusion problems into weakly interacting spatial or temporal domains clearly breaks down in the edge. A full kinetic model (full-f model) must be solved to understand and predict the edge physics including non-equilibrium thermodynamic issues arising from the magnetic topology (the open field lines producing a spatially sensitive velocity hole), plasma wall interactions, neutral and atomic physics. The plan here is to model these phenomena within a comprehensive first principles set of equations without the need for the insurmountable multiple-codes coupling issues by building on the XGC1 code developed under the SciDAC Proto-FSP Center for Plasma Edge Simulation (CPES). This proposal includes the critical participants in the XGC1 development. We propose enhancing the capability of XGC1 by including all the important turbulence physics contained in kinetic ion and electron electromagnetic dynamics, by extending the PIC technology to incorporate several positive features found in the Eulerian grid technology, combining the coarse grained XGC0 code into it with a multiscale projective time integration technique to be developed in the project for experimental time scale simulation of the edge multi-physics, and by implementing modern computational technologies to move forward with the extreme scale heterogeneous hardware/software platform development. Ultra-fast edge localized instabilities, involving compressional Alven modes, will be studied using a proper MHD or two-fluid codes employing kinetic closure information from XGC. The proposed research integrates the most important physical processes on overlapping temporal and spatial scales, to study (i) transitions and thresholds for enhanced confinement regimes, (ii) the predictive understanding of the edge pedestal formation, structure and dynamics, (iii) the effect of the edge plasma on the core confinement, (iv) the physics of Edge Localized Modes and their suppression or mitigation via external control techniques, and (v) the heat load on the material wall. Our approach will implement physical models that are valid in their relevant collisionality regimes for current experiments and future burning plasma devices. Comparisons with experimental data will be made at multiple levels including characterization of turbulence dynamics, flux-gradient responses in the energy, particle and momentum channels, and observations of global phenomena such as L-H transitions, momentum generation, ELM dynamics, ELM-free regimes and the tokamak density limit. The proposal team has established strong connections, through joint membership, with other organizations that will be critical for success. These include FASTMath, SUPER and QUEST Institutes respectively for meshing tools and solvers; code performance tuning and uncertainty quantification as well as a proposed Data Management and Visualization Institute.. We will also be teaming with ongoing fusion SciDAC’s: CSWPI for RF-edge plasmas interactions; CEMM for the M3D MHD simulations and with PEPSC for incorporation of energetic particle physics. Finally, the team includes representatives from each of the major U.S. experimental facilities who will coordinate the validation program and the development of synthetic diagnostics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Observations on Cost Modeling and Performance Measurement of Long Term Archives

This paper describes a prototype suite of Excel-based tools that could be used for estimating lifecycle costs for newly planned or modified long-term archival facilities. These tools may also prove valuable for monitoring the long-term performance of such facilities once operational. Cost estimation is by analogy, using statistical curve-fitting techniques across a database of comparable data activities. The database currently includes 29 operational data centers ranging from small (2 FTEs) to large (66 FTEs), and is readily expandable to include additional activities specifically involving data preservation and added value. Each comparable data center is described in terms of its staffing, throughput workload, archival and distribution requirements, levels of user service, overall complexity, degree of automation, and other data, comprising 94 distinct descriptors in all. The descriptors were developed by normalizing heterogeneous data from the various centers and mapping them into an Excel framework consistent with the OAIS reference model. A user-friendly tool is provided for generating input to and updating the comparables database. This tool can also be used to benchmark the performance (in terms of cost versus throughput) of an operational data center, and to update the staffing, cost and workload data on a periodic basis. The comparables database could thus provide a history of staffing and throughput over time, as a means of performance monitoring and providing feedback for continuous improvement. Ancillary tools are also provided for performing "what-if' cost exercises for planning purposes, and for graphical display of data and results. We provide a high-level description of the tools; present our experiences and observations on gathering the information and maintaining the database; and discuss how this tool set might be applied to long term archives.

Fontaine, Kathy↗

Multifrontal Non-negative Matrix Factorization

Non-negative matrix factorization (Nmf) is an important tool in high-performance large scale data analytics with applications ranging from community detection, recommender system, feature detection and linear and non-linear unmixing. While traditional Nmf works well when the data set is relatively dense, however, it may not extract sufficient structure when the data is extremely sparse. Specifically, traditional Nmf fails to exploit the structured sparsity of the large and sparse data sets resulting in dense factors. We propose a new algorithm for performing Nmf on sparse data that we call multifrontal Nmf (Mf-Nmf) since it borrows several ideas from the multifrontal method for unconstrained factorization (e.g. LU and QR). We also present an efficient shared memory parallel implementation of Mf-Nmf and discuss its performance and scalability. We conduct several experiments on synthetic and realworld datasets and demonstrate the usefulness of the algorithm by comparing it against standard baselines. We obtain a speedup of 1.2x to 19.5x on 24 cores with an average speed up of 10.3x across all the real world datasets.

Sao, Piyush↗

The IR Evolution in Oncology: Tools, Treatments, and Guidelines

Early focus of interventional oncologists was developing tools and imaging guidance, performing “procedures” acting as a skillful technician without knowledge of clinical patient outcomes, beyond post-treatment image findings. Interventional oncologists must deliver “treatments” and not “procedures”, and focus on clinically relevant outcomes, provide clinical continuity of care, which means stand at multidisciplinary tumor boards, see patients in consultation before treatment and for follow-up. Interventional oncologists have fought for the same “market” with surgery in a head to head, bloody competition called red ocean strategy in marketing terms, resulting in many aborted trials. Wide adoption of interventional oncology is facing the challenge to build evidence with overall survival as endpoint in randomized trials while the benefits of a treatment on overall survival are diluted by the effects of possible/inevitable subsequent therapies. Because interventional oncology is a disruptive force in medicine achieving same results as others (surgery) using different, less invasive approaches, patients where surgery is irrelevant can be target with a blue ocean strategy (to propose treatment where there is no competition). Recently interventional oncology has been included in the ESMO guidelines for colorectal cancer with oligometastatic disease with both surgical resection, and thermal ablation classified in the same category called “local ablative treatments”. Interventional oncologists have to shape the future by publications in oncologic journal, by being active members of oncology scientific societies, and use modern public megaphone (blog, video sharing, …) to disseminate information and let society know that interventional is not a me-too product but a disruptive treatment.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Counting Kmers for Biological Sequences at Large Scale

Counting the abundance of all the distinct kmers in biological sequence data is a fundamental step in bioinformatics. These applications include de novo genome assembly, error correction, etc. With the development of sequencing technology, the sequence data in a single project can reach Petabyte-scale or Terabyte-scale nucleotides. Counting demand for the abundance of these sequencing data is beyond the memory and computing capacity of single computing node, and how to process it efficiently is a challenge on a high-performance computing cluster. As such, we propose SWAPCounter, a highly scalable distributed approach for kmer counting. This approach is embedded with an MPI streaming I/O module for loading huge data set at high speed, and a counting bloom filter module for both memory and communication efficiency. By overlapping all the counting steps, SWAPCounter achieves high scalability with high parallel efficiency. In this work, the experimental results indicate that SWAPCounter has competitive performance with two other tools on shared memory environment, KMC 2 , and MSPKmerCounter. Moreover, SWAPCounter also shows the highest scalability under strong scaling experiments. In our experiment on Cetus supercomputer, SWAPCounter scales to 32,768 cores with 79% parallel efficiency (using 2048 cores as baseline) when processing 4 TB sequence data of 1000 Genomes. The source code of SWAPCounter is publicly available at https://github.com/mengjintao/SWAPCounter.

59 BASIC BIOLOGICAL SCIENCES↗

Razorback – A reactor transient analysis code for large rapid reactivity additions in a natural circulation research reactor

Research reactors play an important role in higher education, scientific research, and medical radioisotope production around the world. It is thus important to ensure the safety of facility workers and the public. This work presents a new reactor transient analysis code referred to as Razorback. The code has been developed for the evaluation of large rapid reactivity addition in research reactors. Its initial focus is the Annular Core Research Reactor (ACRR) at Sandia National Laboratories. Results have been validated against ACRR pulse operations. Razorback models the reactor kinetics, fuel element heat transfer, fuel element thermal expansion, and natural circulation coolant channel thermal-hydraulic response. Simulation results for ACRR pulse operations are shown to agree very well with operational data obtained from the ACRR. Finally, Razorback is expected to be a valuable tool for ACRR pulse performance prediction and ACRR reactor safety analyses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

SPOKES: An end-to-end simulation facility for spectroscopic cosmological surveys

The nature of dark matter, dark energy and large-scale gravity pose some of the most pressing questions in cosmology today. These fundamental questions require highly precise measurements, and a number of wide-field spectroscopic survey instruments are being designed to meet this requirement. A key component in these experiments is the development of a simulation tool to forecast science performance, define requirement flow-downs, optimize implementation, demonstrate feasibility, and prepare for exploitation. We present SPOKES (SPectrOscopic KEn Simulation), an end-to-end simulation facility for spectroscopic cosmological surveys designed to address this challenge. SPOKES is based on an integrated infrastructure, modular function organization, coherent data handling and fast data access. These key features allow reproducibility of pipeline runs, enable ease of use and provide flexibility to update functions within the pipeline. The cyclic nature of the pipeline offers the possibility to make the science output an efficient measure for design optimization and feasibility testing. We present the architecture, first science, and computational performance results of the simulation pipeline. The framework is general, but for the benchmark tests, we use the Dark Energy Spectrometer (DESpec), one of the early concepts for the upcoming project, the Dark Energy Spectroscopic Instrument (DESI). As a result, we discuss how the SPOKES framework enables a rigorous process to optimize and exploit spectroscopic survey experiments in order to derive high-precision cosmological measurements optimally.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A simple-structured benzo[1,2-b:4,5-b’]dithiophene-based molecule as a third component enables organic solar cells with over 18.2% efficiency

In this study, research has shown that ternary strategy is an effective tool for improving the performance of organic solar cells (OSCs) and simple-structured small molecules with low-cost and wide bandgap which broadens the scope of the choice in third components recently attracted the attention of researchers. Herein, a small molecule with benzo[1,2-b:4,5-b’]dithiophene (BDT) core named BR-C12 which mixed well with PM6 has been designed and synthesized. Incorporating BR-C12 as third component into PM6:Y6, BR-C12 exhibits a complementary absorption with PM6 and Y6, promoted exciton dissociation and charge collection, reduced bimolecular recombination, resulting in more ordered molecular packing. The PM6:Y6:BR-C12 (1:1.2:0.1, weight ratio) OSC shows an improved power conversion efficiency (PCE) of 17.02% in comparison to host binary devises (16.42%). In addition, by employing BR-C12 as third component into PM6:L8-BO, the ternary device based on PM6:L8-BO:BR-C12 also achieves significant enhancement in device photovoltaic performance with a PCE of 18.26%. In addition, BR-C12-added ternary devices exhibit improved stability than binary ones. This work presents a method for constructing high-performance ternary OSCs and enriches the abundance of materials for the third components.

14 SOLAR ENERGY↗

An innovative implementation of LCA within the EIA procedure: Lessons learned from two Wastewater Treatment Plant case studies

Life Cycle Assessment (LCA) has been identified in the literature as a promising tool to increase the performance of environmental assessments at different steps in the Environmental Impact Assessment (EIA) procedure. However, few publications have proposed a methodology for an extensive integration, and none have compared the results with existing EIA conclusions without LCA. This paper proposes a comprehensive operational methodology for implementing an LCA within an EIA. Based on a literature review, we identified four EIA steps that could theoretically benefit from LCA implementation, i.e., (a) the environmental comparison of alternatives, (b) the identification of key impacts, (c) the impact assessment, and (d) the impact of mitigation measures. For each of these steps, an LCA was implemented with specific goal and scope definitions that resulted in a specific set of indicators. This approach has been implemented in two contrasting Wastewater Treatment Plant (WWTP) projects and compared to existing EIA studies. The results showed that the two procedures, i.e., EIAs with or without inputs from LCA, led to different conclusions. The environmental assessments of alternatives and mitigation measures were not carried out in the original studies and showed that other less polluting technologies could have been chosen. Regarding the scoping step, the selected environmental concerns were essentially different. Global impacts such as climate change or natural resource depletion were not taken into account in the original EIA studies. Impacts other than those occurring on the project site (off-site impacts) were not assessed, either. All these impacts can be significant compared to those initially considered. On the other hand, unlike current LCA applications, EIAs usually address natural and technological risks and neighbourhood disturbances such as noises or odours, which are very important for the public acceptability of projects. Regarding the impact assessment, even if the conclusions of the EIAs with or without LCA were partially common for local on-site impacts, LCA gives crucial additional information on global and off-site impacts and highlights the processes responsible for them. Finally, for all EIA steps investigated, interest in LCA was demonstrated for both WWTP case studies. The feasibility in terms of skills, time and cost of such implementation has also been assessed. - Highlights: • An innovative methodology for a first-stage implementation of LCA in EIA is proposed. • Its applicability is demonstrated on two Wastewater Treatment Plant case studies. • The conclusions for the four EIA steps investigated differ with or without LCA. • LCA provides valuable additional information on 1) global and 2) off-site impacts. • LCA identifies pollution transfers towards a life cycle perspective.

54 ENVIRONMENTAL SCIENCES↗