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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

PageRank as a Collective Variable to Study Complex Chemical Transformations and Their Energy Landscapes

A reduced set of reaction coordinates are often employed in chemistry to describe the collective change between reactants and products within the context of rare event theories and in the exploration of energy landscapes. While incredibly powerful, use of these collective variables becomes increasingly challenging as the systems under study become more complex. Recent advancement of new descriptions of collective molecular coordinates have included PageRank (PR) analysis of the network of interactions about molecules and atoms within a system. Herein, PR is developed as a continuous variable that not only captures chemical transformations but can also be employed as a collective variable for a process that could span a highly dimensional energy surface. The derivatives of PR with respect to atomic coordinates are presented, and subsequently combined with forces during a chemical transformation within biased molecular dynamics sampling simulations to create the potential of mean force (PMF). This technique is demonstrated for two reactions: 1) the transformation of tetrahedral [Al(OH)4]-(aq) to octahedral [Al(OH)4(H2O)2]-(aq), and 2) the formation of contact ion pairs (CIPs) and solvent separated ion pairs (SSIPs) of Na+ and OH- in bulk water. Comparison of the behavior of the PR collective variable in both examples reveals that the ability of the PR to resolve local versus extended configurational attributes is tuned by the size of the network employed. This is a unique feature of PageRank that enables control over the resolution of the PMF that is produced.

chemistry, theories, PageRank↗
DOE OSTI2022

Effects of thin metal contacts on few-layer van der Waals ferrielectric CuInP 2 S 6

Out-of-plane polarized ferroelectric materials in a capacitive structure provide a key component for several technological applications. Furthermore, two-dimensional materials are expected to aid in the quest for both ultrathin and flexible electronics. Of the various two-dimensional ferroelectrics with out-of-plane polarization, CuInP 2 S 6 is special in that the Cu atoms are highly mobile and it has been shown to possess both low- and high-polarization states. Here, using density-functional-theory calculations, we explore the stabilization of the ferroelectric state for several prototypical metal contacts (Gr, Ni, Cu, Au, and Ag). In all cases, we find that the ferroelectric state can be stabilized at fewer layers than in the freestanding case. For all of the considered conventional metal contacts, we also find the existence of a quasi-ferroelectric state that stabilizes a polar phase for thicknesses greater than two layers of CIPS. In the cases of Au and Ag, interfacial alignment and strain can be used to stabilize ferroelectricity at the bilayer limit. Furthermore, we find that the strength of the interaction between the contact and CuInP 2 S 6 also leads to stabilization of the high-polarization state when ferroelectricity is stabilized. Lastly, energy-barrier calculations show that the system is still switchable in the presence of contact doping from the metal contacts.

2D materials↗
DOE OSTI2018

Polynucleobacter meluiroseus sp. nov., a bacterium isolated from a lake located in the mountains of the Mediterranean island of Corsica

Strain AP-Melu-1000-B4 was isolated from a lake located in the mountains of the Mediterranean island of Corsica (France). Phenotypic, chemotaxonomic and genomic traits were investigated. Phylogenetic analyses based on 16S rRNA gene sequencing referred the strain to the cryptic species complex PnecC within the genus Polynucleobacter . The strain encoded genes for biosynthesis of proteorhodopsin and retinal. When pelleted by centrifugation the strain showed an intense rose colouring. Major fatty acids were C 16:1 ω7 c , C 16:0 , C 18:1 ω7 c and summed feature 2 (C 16:1 isoI and C 14:0 - 3OH). The sequence of the 16S rRNA gene contained an indel which was not present in any previously described Polynucleobacter species. Genome sequencing revealed a genome size of 1.89 Mbp and a G+C content of 46.6 mol%. In order to resolve the phylogenetic position of the new strain within subcluster PnecC, its phylogeny was reconstructed from sequences of 319 shared genes. To represent all currently described Polynucleobacter species by whole genome sequences, three type strains were additionally sequenced. Our phylogenetic analysis revealed that strain AP-Melu-100-B4 occupied a basal position compared with previously described PnecC strains. Pairwise determined whole genome average nucleotide identity (gANI) values suggested that strain AP-Melu-1000-B4 represents a new species, for which we propose the name Polynucleobacter meluiroseus sp. nov. with the type strain AP-Melu-1000-B4 T (=DSM 103591 T =CIP 111329 T )

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Electrolyte Solvation and Ionic Association. VII. Correlating Raman Spectroscopic Data with Solvate Species

Raman spectroscopy is a widely utilized method for determining information about the solvate species present in electrolyte solutions. Difficulties arise, however, when interpreting the Raman data in terms of correlating the spectroscopic vibrational bands with specific solvate species. Examples are provided to demonstrate how erroneous conclusions may be drawn with regard to the identity and population (distribution) of the solvent-separated ion pair (SSIP), contact ion pair (CIP) and aggregate (AGG) solvate species frequently mentioned in the scientific literature.

contact ion pairs↗
DOE OSTI2021

Ion Pairing, Clustering and Transport in a LiFSI-TMP Electrolyte as Functions of Salt Concentration using Molecular Dynamics Simulations

Battery capacity is highly related to ion-pairing mechanisms in electrolytes, since a cluster formation can lead to dead Li formation, reducing the number of charge carriers and leading to capacity fading. We use molecular dynamics simulations to model an electrolyte comprising trimethyl phosphate (TMP) solvent and a lithium bis(fluorosulfonyl)imide (LiFSI) salt, exploring effects of salt concentration on solvation and ion-transport. We simulate the LiFSI-TMP electrolyte for salt concentrations of 0.7, 1.43 and 3.82 molar. A statistical analysis was performed to study ion-pairing, clustering, diffusivity, conductivity, and coordination of Li-ions, providing insights into relations between molecular structures and transport properties. Molecular structure of ionic components changes as concentration increases, from a predominant solvent separated ion pair (SSIP) and contact ion pair (CIP) to aggregate salt (AGG) and ionic cluster formation. Given the formation of the ionic cluster, the diffusion mechanism followed by Li-ions changes from a hopping/exchange to a vehicular mechanism as concentration increases; this is reflected in a decrease of ionic conductivities. Ionicity was also calculated to reveal how the ionic motion changes from an uncorrelated to a correlated one as the salt concentration increases. Furthermore, we also compared our results with experimental calculations performed for similar electrolyte systems

25 ENERGY STORAGE↗
DOE OSTI2017

Draft genome sequence of the cellulolytic endophyte Chitinophaga costaii A37T2T

Abstract Here we report the draft genome sequence of Chitinophaga costai A37T2 T (=CIP 110584 T , =LMG 27458 T ), which was isolated from the endophytic community of Pinus pinaster tree. The total genome size of C. costaii A37T2 T is 5.07 Mbp, containing 4204 coding sequences. Strain A37T2 T encoded multiple genes likely involved in cellulolytic, chitinolytic and lipolytic activities. This genome showed 1145 unique genes assigned into 109 Cluster of Orthologous Groups in comparison with the complete genome of C. pinensis DSM 2588 T . The genomic information suggests the potential of the strain A37T2 T to interact with the plant metabolism. As there are only a few bacterial genomes related to Pine Wilt Disease, this work provides a contribution to the field.

Genetics & Heredity↗
DOE OSTI2025

Architecture of the personnel protection systems for Spallation Neutron Source Second Target Station

The Oak Ridge National Laboratory (ORNL) is implementing a major upgrade to the Spallation Neutron Source (SNS) facility, encompassing the addition of the Second Target Station (STS). Preliminary design reviews have been conducted on several STS Personnel Protection Systems (PPS). The reviews focused primarily on the integration with the existing SNS PPS, the new proton transport tunnel, and the target areas. Development of the PPS is ongoing, to ensure a coherent safety system with the mission of protecting users and workers from prompt radiation hazards while providing high beam availability to operations. The STS PPS element in the Integrated Control System (ICS) is a facility-wide system composed of multiple safety subsystems, including the Ring to Second Target (RTST) beam transport tunnel, Target, Bunker and Instruments. Personnel working in all these geographic areas are protected by modular reliable PPS solutions. The safety system enforces access controls, radiation monitoring, beam destination control, and application of critical device inhibit upon detection of abnormal condition. It uses well-documented processes, Common Industrial Protocol (CIP) safety, pulsed test, and redundancy to achieve the desired Safety Integrity Level (SIL). This paper gives an architectural overview of the STS PPS and a detailed safety plan for the SNS facility, addressing safety solutions and human factors.

Michaelides, Tommy [ORNL] (ORCID:0000000190499869)↗
DOE OSTI2014

CASL Institutional Computing Report, CY2013 [Slides]

• FY14: Mini-PIRTs conducted on challenge problems to provide subject matter input on important physics models, experimental data, and figures of merit – Progression problem 6, CIPS, PCI – RIA and LOCA up next • Tailor “generic” VUQ plan (FY14 milestone) to each challenge problem – Appendix to challenge problem charters • FY15: Full implementation of probabilistic model calibration capability – Complete implementation of GPMSA in QUESO – Complete verification tests of sampling algorithms in QUESO – Complete Dakota-QUESO interface • FY15: Demonstrate dimension reduction capability for large input spaces – Hybrid sampling methods for ESM dimension reduction and probabilistic calibration.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

VERA-CS Verification & Validation Plan

This report summarizes the current status of VERA-CS Verification and Validation for PWR Core Follow operation and proposes a multi-phase plan for continuing VERA-CS V&V in FY17 and FY18. The proposed plan recognizes the hierarchical nature of a multi-physics code system such as VERA-CS and the importance of first achieving an acceptable level of V&V on each of the single physics codes before focusing on the V&V of the coupled physics solution. The report summarizes the V&V of each of the single physics codes systems currently used for core follow analysis (ie MPACT, CTF, Multigroup Cross Section Generation, and BISON / Fuel Temperature Tables) and proposes specific actions to achieve a uniformly acceptable level of V&V in FY17. The report also recognizes the ongoing development of other codes important for PWR Core Follow (e.g. TIAMAT, MAMBA3D) and proposes Phase II (FY18) VERA-CS V&V activities in which those codes will also reach an acceptable level of V&V. The report then summarizes the current status of VERA-CS multi-physics V&V for PWR Core Follow and the ongoing PWR Core Follow V&V activities for FY17. An automated procedure and output data format is proposed for standardizing the output for core follow calculations and automatically generating tables and figures for the VERA-CS Latex file. A set of acceptance metrics is also proposed for the evaluation and assessment of core follow results that would be used within the script to automatically flag any results which require further analysis or more detailed explanation prior to being added to the VERA-CS validation base. After the Automation Scripts have been completed and tested using BEAVRS, the VERA-CS plan proposes the Watts Bar cycle depletion cases should be performed with the new cross section library and be included in the first draft of the new VERA-CS manual for release at the end of PoR15. Also, within the constraints imposed by the proprietary nature of plant data, as many as possible of the FY17 AMA Plant Core Follow cases should also be included in the VERA-CS manual at the end of PoR15. After completion of the ongoing development of TIAMAT for fully coupled, full core calculations with VERA-CS / BISON 1.5D, and after the completion of the refactoring of MAMBA3D for CIPS analysis in FY17, selected cases from the VERA-CS validation based should be performed, beginning with the legacy cases of Watts Bar and BEAVRS in PoR16. Finally, as potential Phase III future work some additional considerations are identified for extending the VERA-CS V&V to other reactor types such as the BWR.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Initial Verification and Validation Assessment for VERA

The Virtual Environment for Reactor Applications (VERA) code suite is assessed in terms of capability and credibility against the Consortium for Advanced Simulation of Light Water Reactors (CASL) Verification and Validation Plan (presented herein) in the context of three selected challenge problems: CRUD-Induced Power Shift (CIPS), Departure from Nucleate Boiling (DNB), and Pellet-Clad Interaction (PCI). Capability refers to evidence of required functionality for capturing phenomena of interest while capability refers to the evidence that provides confidence in the calculated results. For this assessment, each challenge problem defines a set of phenomenological requirements against which the VERA software is assessed. This approach, in turn, enables the focused assessment of only those capabilities relevant to the challenge problem. The evaluation of VERA against the challenge problem requirements represents a capability assessment. The mechanism for assessment is the Sandia-developed Predictive Capability Maturity Model (PCMM) that, for this assessment, evaluates VERA on 8 major criteria: (1) Representation and Geometric Fidelity, (2) Physics and Material Model Fidelity, (3) Software Quality Assurance and Engineering, (4) Code Verification, (5) Solution Verification, (6) Separate Effects Model Validation, (7) Integral Effects Model Validation, and (8) Uncertainty Quantification. For each attribute, a maturity score from zero to three is assigned in the context of each challenge problem. The evaluation of these eight elements constitutes the credibility assessment for VERA.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

CASL Verification and Validation Plan

This report documents the Consortium for Advanced Simulation of LWRs (CASL) verification and validation plan. The document builds upon input from CASL subject matter experts, most notably the CASL Challenge Problem Product Integrators, CASL Focus Area leaders, and CASL code development and assessment teams. This document will be a living document that will track progress on CASL to do verification and validation for both the CASL codes (including MPACT, CTF, BISON, MAMBA) and for the CASL challenge problems (CIPS, PCI, DNB). The CASL codes and the CASL challenge problems are at differing levels of maturity with respect to validation and verification. The gap analysis will summarize additional work that needs to be done. Additional VVUQ work will be done as resources permit. This report is prepared for the Department of Energy’s (DOE’s) CASL program in support of milestone CASL.P13.02.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

CASL VMA FY16 Milestone Report (L3:VMA.VUQ.P13.07) Westinghouse Mixing with COBRA-TF

COBRA-TF (CTF) is a low-resolution code currently maintained as CASL's subchannel analysis tool. CTF operates as a two-phase, compressible code over a mesh comprised of subchannels and axial discretized nodes. In part because CTF is a low-resolution code, simulation run time is not computationally expensive, only on the order of minutes. Hi-resolution codes such as STAR-CCM+ can be used to train lower-fidelity codes such as CTF. Unlike STAR-CCM+, CTF has no turbulence model, only a two-phase turbulent mixing coefficient, β. β can be set to a constant value or calculated in terms of Reynolds number using an empirical correlation. Results from STAR-CCM+ can be used to inform the appropriate value of β. Once β is calibrated, CTF runs can be an inexpensive alternative to costly STAR-CCM+ runs for scoping analyses. Based on the results of CTF runs, STAR-CCM+ can be run for specific parameters of interest. CASL areas of application are CIPS for single phase analysis and DNB-CTF for two-phase analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Updated Verification and Validation Assessment for VERA

The Virtual Environment for Reactor Applications (VERA) code suite is assessed in terms of capability and credibility against the Consortium for Advanced Simulation of Light Water Reactors (CASL) Verification and Validation Plan (presented herein) in the context of three selected challenge problems: CRUD-Induced Power Shift (CIPS), Departure from Nucleate Boiling (DNB), and Pellet-Clad Interaction (PCI). Capability refers to evidence of required functionality for capturing phenomena of interest while credibility refers to the evidence that provides confidence in the calculated results. For this assessment, each challenge problem defines a set of phenomenological requirements against which the VERA software is assessed. This approach, in turn, enables the focused assessment of only those capabilities relevant to the challenge problem. The evaluation of VERA against the challenge problem requirements represents a capability assessment. The mechanism for assessment is the Sandia-developed Predictive Capability Maturity Model (PCMM) that, for this assessment, evaluates VERA on 8 major criteria: (1) Representation and Geometric Fidelity, (2) Physics and Material Model Fidelity, (3) Software Quality Assurance and Engineering, (4) Code Verification, (5) Solution Verification, (6) Separate Effects Model Validation, (7) Integral Effects Model Validation, and (8) Uncertainty Quantification. For each attribute, a maturity score from zero to three is assigned in the context of each challenge problem. The evaluation of these eight elements constitutes the credibility assessment for VERA.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Development of Preliminary VERA-CS Crud Induced Localized Corrosion Modeling Capability

The objective of this milestone was to develop a crud-induced localized corrosion (CILC) screening capability in VERA-CS using existing codes and capabilities that had been developed in the Consortium for Advanced Simulation of Light Water Reactors (CASL) as part of the efforts to resolve the crud challenge problem. The milestone work focused on improving existing CASL software and implementing clad corrosion modeling into VERA-CS. Clad corrosion modeling was implemented by creating an application interface (API) in the Cicada software so that its clad heat transfer and corrosion models could be used in VERA-CS. Cicada was coupled to the subchannel code CTF for solving crud and corrosion growth. Additionally, a clad corrosion model was added directly to CTF to serve as an alternate approach. The rod thermal hydraulic reconstruction (ROTHCON) process, which is used for capturing computational fluid dynamics (CFD)-predicted rod-surface heat and turbulence behavior that can impact crud-induced power shift (CIPS) and CILC prediction, was also implemented into VERA-CS. Usability improvements were made to this feature, which was developed over several previous milestones, so that the VERA-CS user can link spacer grids in a VERA-CS model to an applicable pregenerated spacer grid data file if available. Several assessments were performed to demonstrate the proper functioning of the new capability. Sensitivity studies were performed to demonstrate the effect of crud lithium content, oxide thermal conductivity, Cicada mesh refinement, and ROTHCON coupling mesh refinement on predicted amounts of crud and oxide growth. A full-scale demonstration was performed by running Seabrook Cycle 5 with the CILC capability. Some general observations were made from the assessments. It was observed that predicted corrosion thickness is less than anticipated for CILC cases, so further work is needed to better understand and improve the corrosion modeling. Refining the coupling mesh in the ROTHCON process leads to increased corrosion and crud thickness, which can affect where crud and corrosion grow, how thick it gets, and how many rods experience crud and corrosion growth. Results indicate that applying the ROTHCON process and refining the coupling mesh leads to only a slight increase in total core maximum crud and corrosion thickness, but it leads to a significant increase in the number of rods with a maximum thickness that surpasses a set threshold value (i.e., more rods grow thicker corrosion and crud). Computational performance of the simulation is degraded by a factor of 5{6 with high coupling mesh refinement. The impact of the ROTHCON coupling mesh refinement on total core crud mass is less significant; however, using the ROTHCON process with CFD-generated data over the Yao{Hochreiter{Leech (YHL) model in CTF leads to significantly different amounts of total core crud mass. Future work on the CILC screening capability will include model improvement and validation, development and testing of a CILC-risk screening criteria, and performance improvements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Executive Summary to PDCI Oscillation Damping Controller Software Documentation

This report serves as the executive summary to the comprehensive document that describes the software, control logic, and operational functions of the Pacific DC Intertie (PDCI) Oscillation Damping Controller. The purpose of the damping controller (DCON) is to mitigate inter-area oscillations in the Western Interconnection (WI) by active improvement of oscillatory mode damping using phasor measurement unit (PMU) feedback to modulate power flow in the PDCI. This report provides the high level descriptions, diagrams, and charts to receive a basic understanding of the organization and structure of the DCON software. This report complements the much longer comprehensive software document, and it does not include any proprietary information as the more comprehensive report does. The level of detail provided by the comprehensive report on the software documentation is intended to assist with the process needed to obtain compliance for North American Electric Reliability Corporation Critical Infrastructure Protection (NERC-CIP) as a Bulk energy system Cyber Asset (BCA) device. That report organizes, summarizes, and presents the charts, figures, and flow diagrams that detail the organization and function of the damping controller software. The PDCI Wide-Area Damping Controller is the result of a collaboration between Sandia National Laboratories (SNL), Bonneville Power Administration (BPA), Montana Tech University (MTU), and the Department of Energy (DOE).

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

RIA Experimentation Benchmark

Significant developments have been applied to the Bison code to make it capable for Reactivity- Initiated Accident (RIA) simulations. This report documents efforts to demonstrate the current Bison capabilities for an RIA simulation with a comparison to experimental and benchmark data. A number of CABRI REP and CIP cases have been modeled and compared to experimental and other code prediction results. This work shows that Bison is capable of predicting thermal, mechanical, and fission gas release data in agreement with the experimental results and other fuel performance code predictions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Alliance Project: Secure Control Systems for the Energy Sector

The Alliance Project addresses Area of Interest 4: Secure Remote Access for the Energy Sector, by combining physical and cyber access under one cybersecurity access system. The Alliance Project built on the successful completion of the Lemnos and Padlock Project (DOE-Funded Project started in 2007 and 2010) and researched and developed a solution for an Ethernet Security Gateway with the functionality required to integrate the physical access control cyber system and interface with legacy and new proximity card readers used for physical access requests. This project focused on securing and enhancing the cyber system the physical access control system operates on. The team tested and demonstrated the system solution on the SEL campus. Currently the physical access cyber system is completely separate from the cyber access control cyber system. With a single system industry benefits include: (1) Single system to learn and teach employees; (2) Single system that collects and alerts on logs and events simplifying incident response plans and NERC CIP compliance; (3) Unifies trust management to a single system reducing the potential errors in privilege escalation or revocation; (4) Provides a stronger cybersecurity platform the physical access control system operates on. Today they are mostly plain text protocols and little cyber awareness; (5) Integration of physical access awareness allows the cyber system to react and adjust. In some cases, the cyber access can be enhanced with authorized physical access and other cases the cyber access can be more restricted with unauthorized physical access; and (6) Enables the utility to establish as large or as small a physical access control system as they require. One example would be when a utility shares a substation with a neighbor utility and can’t rely on the substation door for the physical access control. The Alliance technology enables them to lock equipment racks simply with no scalability issues because it stands on the cyber security infrastructure which is already highly scalable.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

National-Tribal Critical Infrastructure Protection: Collaboration for Extraordinary National Security Benefit

This paper examines national and tribal collaborative opportunities to get ahead of the critical infrastructure insecurity problem. Recommendations are viewed through the lens of the Sandia Labs Tribal Cyber-Energy initiative and national security projects. Recommendations include 1) Collaboratively address national priority and shared challenges to gain faster and better solutions to national priority problems on a smaller yet comprehensive American Indian and Alaskan Native sovereign single-point of authority scale 2) Utilize newer standards-based technologies to provide scalable, capable, and manageable solutions for greatly expanded and connected national critical infrastructures 3) Employ Cyber-Physical-Resilient design preliminary analysis to define concept- to-disposition design requirements for preemptive critical infrastructure risk mitigation and baked-in security; 4) Develop data-centric protection to provide increased information asset protection as data shifts from data-owner operated on-premises infrastructure to virtual service provider data-steward owned and operated off-premises infrastructure; and 5) Balance shared solutions with the National Institute of Science and Technology (NIST) Cybersecurity and Risk Management frameworks, and the System Security Engineering Guidelines. As yet unallocated federal funding would support research, development, the timely application of National-Tribal critical infrastructure protection, and critical infrastructure Cyber disruption response and recovery with extraordinary mutual benefits for the foreseeable future. The Critical Infrastructure Insecurity Problem: Rapid modernization and expansive connectivity are due to advances in Information and Communications Technologies that have sweeping cyber impact across all critical infrastructure sectors. Supervisory Control and Data Acquisition and Industrial Control Systems are particularly impacted as systems long separated from the Internet are now being connected and computerized. Virtualization and mobility create a Data Everywhere-User Anywhere paradigm that has evaporated the enterprise network perimeter. There are multi-front technological challenges at play, where long depended on technologies simply don't scale to current needs resulting in a digital dichotomy of competing old and new standards. New standards-based technologies scale but are not as well-known or as widely deployed, which leaves decision makers, stakeholders, and the workforce in a quandary, caught mid-stream between the technological past and the virtual future. Rapid and expansive cyber threat accompanies disruptive change in connectivity and computational dependencies. A lack of action will exacerbate the problem if new technologies roll out without baked-in security design. The Risk: If National-Tribal CIP collaboration to design in security is not done, then an ongoing state of insufficient bolt-on security and elevated threat exposure will remain for years to come.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗