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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Light‐Gated Synthetic Protocells for Plasmon‐Enhanced Chemiosmotic Gradient Generation and ATP Synthesis

Abstract Herein, we present a light‐gated protocell model made of plasmonic colloidal capsules (CCs) assembled with bacteriorhodopsin for converting solar energy into electrochemical gradients to drive the synthesis of energy‐storage molecules. This synthetic protocell incorporated an important intrinsic property of noble metal colloidal particles, namely, plasmonic resonance. In particular, the near‐field coupling between adjacent metal nanoparticles gave rise to strongly localized electric fields and resulted in a broad absorption in the whole visible spectra, which in turn promoted the flux of photons to bacteriorhodopsin and accelerated the proton pumping kinetics. The cell‐like potential of this design was further demonstrated by leveraging the outward pumped protons as “chemical signals” for triggering ATP biosynthesis in a coexistent synthetic protocell population. Hereby, we lay the ground work for the engineering of colloidal supraparticle‐based synthetic protocells with higher‐order functionalities.

Chen, Zhaowei↗
DOE OSTI2019

Light-Gated Synthetic Protocells for Plasmon-Enhanced Chemiosmotic Gradient Generation and ATP Synthesis

We present a light-gated protocell model made of plasmonic colloidal capsules (CCs) assembled with bacteriorhodopsin for converting solar energy into electrochemical gradients to drive the synthesis of energy-storage molecules. This synthetic protocell incorporated an important intrinsic property of noble metal colloidal particles, namely, plasmonic resonance. In particular, the near-field coupling between adjacent metal nanoparticles gave rise to strongly localized electric fields and resulted in a broad absorption in the whole visible spectra, which in turn promoted the flux of photons to bacteriorhodopsin and accelerated the proton pumping kinetics. The cell-like potential of this design was further demonstrated by leveraging the outward pumped protons as “chemical signals” for triggering ATP biosynthesis in a coexistent synthetic protocell population. Hereby, we lay the ground work for the engineering of colloidal supraparticle-based synthetic protocells with higher-order functionalities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Recommendations for reporting ion mobility Mass Spectrometry measurements

Here we present a guide to ion mobility mass spectrometry experiments, which covers both linear and nonlinear methods: what is measured, how the measurements are done, and how to report the results, including the uncertainties of mobility and collision cross section values. The guide aims to clarify some possibly confusing concepts, and the reporting recommendations should help researchers, authors and reviewers to contribute comprehensive reports, so that the ion mobility data can be reused more confidently. Starting from the concept of the definition of the measurand, we emphasize that (i) mobility values (K0) depend intrinsically on ion structure, the nature of the bath gas, temperature, and E/N; (ii) ion mobility does not measure molecular surfaces directly, but collision cross section (CCS) values are derived from mobility values using a physical model; (iii) methods relying on calibration are empirical (and thus may provide method-dependent results) only if the gas nature, temperature or E/N cannot match those of the primary method. Our analysis highlights the urgency of a community effort toward establishing primary standards and reference materials for ion mobility, and provides recommendations to do so.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Can radiative forcing be limited to 2.6 Wm -2 without negative emissions from bioenergy Aand CO 2 capture and storage?

Combining bioenergy and carbon dioxide (CO 2 ) capture and storage (CCS) technologies (BECCS) has the potential to remove CO 2 from the atmosphere while producing useful energy. BECCS has played a central role in scenarios that reduce climate forcing to low levels such as 2.6Wm -2 . In this paper we consider whether BECCS is essential to limiting radiative forcing (RF) to 2.6Wm -2 by 2100 using the Global Change Assessment Model, a closely coupled model of biogeophysical and human Earth systems. We show that BECCS can potentially reduce the cost of limiting RF to 2.6Wm -2 by 2100 but that a variety of technology combinations that do not include BECCS can also achieve this goal, under appropriate emissions mitigation policies. We note that with appropriate supporting land-use policies terrestrial sequestration could deliver carbon storage ranging from 200 to 700 PgCO 2 -equiavalent over the 21st century. We explore substantial delays in participation by some geopolitical regions. We find that the value of BECCS is substantially higher under delay and that delay results in higher transient RF and climate change. However, when major regions postponed mitigation indefinitely, it was impossible to return RF to 2.6Wm -2 by 2100. Neither finite land resources nor finite potential geologic storage capacity represented a meaningful technical limit on the ability of BECCS to contribute to emissions mitigation in the numerical experiments reported in this paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

The role of renewable energy in climate stabilization: results from the EMF 27 scenarios

This paper uses the EMF27 scenarios to explore the role of renewable energy (RE) in climate change mitigation. Currently RE supplies almost 20 % of global electricity demand. Almost all EMF27 mitigation scenarios show a strong increase in renewable power production, with a substantial ramp-up of wind and solar power deployment. In many scenarios, renewables are the most important long-term mitigation option for power supply. Wind energy is competitive even without climate policy, whereas the prospects of solar photovoltaics (PV) are highly contingent on the ambitiousness of climate policy. Bioenergy is an important and versatile energy carrier; however—with the exception of low temperature heat—there is less scope for renewables other than biomass for non-electric energy supply. Despite the important role of wind and solar power in climate change mitigation scenarios with full technology availability, limiting their deployment has a relatively small effect on mitigation costs, if nuclear and carbon capture and storage (CCS)—which can serve as substitutes in low-carbon power supply—are available. Limited bioenergy availability in combination with limited wind and solar power by contrast, results in a more substantial increase in mitigation costs. While a number of robust insights emerge, the results on renewable energy deployment levels vary considerably across the models. An in-depth analysis of a subset of EMF27 reveals substantial differences in modeling approaches and parameter assumptions. To a certain degree, differences in model results can be attributed to different assumptions about technology costs, resource potentials and systems integration.

Luderer, Gunnar↗
DOE OSTI2018

Global energy sector emission reductions and bioenergy use: overview of the bioenergy demand phase of the EMF-33 model comparison

We present an overview of results from 11 integrated assessment models (IAMs) that participated in the 33rd study of the Stanford Energy Modeling Forum (EMF-33) on the viability of large-scale deployment of bioenergy for achieving long-run climate goals. The study explores future bioenergy use across models under harmonized scenarios for future climate policies, availability of bioenergy technologies, and constraints on biomass supply. This paper provides a more transparent description of IAMs that span a broad range of assumptions regarding model structures, energy sectors, and bioenergy conversion chains. Without emission constraints, we find vastly different CO 2 emission and bioenergy deployment patterns across models due to differences in competition with fossil fuels, the possibility to produce large-scale bio-liquids, and the flexibility of energy systems. Imposing increasingly stringent carbon budgets mostly increases bioenergy use. A diverse set of available bioenergy technology portfolios provides flexibility to allocate bioenergy to supply different final energy as well as remove carbon dioxide from the atmosphere by combining bioenergy with carbon capture and sequestration (BECCS). Sector and regional bioenergy allocation varies dramatically across models mainly due to bioenergy technology availability and costs, final energy patterns, and availability of alternative decarbonization options. Although much bioenergy is used in combination with CCS, BECCS is not necessarily the driver of bioenergy use. We find that the flexibility to use biomass feedstocks in different energy sub-sectors makes large-scale bioenergy deployment a robust strategy in mitigation scenarios that is surprisingly insensitive with respect to reduced technology availability. However, the achievability of stringent carbon budgets and associated carbon prices is sensitive. Constraints on biomass feedstock supply increase the carbon price less significantly than excluding BECCS because carbon removals are still realized and valued. Incremental sensitivity tests find that delayed readiness of bioenergy technologies until 2050 is more important than potentially higher investment costs.

09 BIOMASS FUELS↗
DOE OSTI2019

Comparative Characterization of Magnetic Properties of Textured Ni–5 at.%W Alloy Substrates

The hysteresis loss of Ni–5 at.%W (Ni5W) substrate contributes considerably to the alternating current (AC) loss of coated conductors (CCs) working at low transporting current or low-frequency field. In the present work, the evolution of texture and magnetic properties in Ni5W substrates is analyzed and also the relationship between magnetic properties and the extrinsic characteristics (evolved due to the processing techniques) is determined. By making the comparison, we discovered the magnetic domain structures of Ni5W substrates for the first time, achieving a strip/branched domain structures in the recrystallized substrates. The hysteresis loss has been decreased dramatically for the recrystallized substrates. Interestingly, we also observed that this loss is also related to the annealing temperature in the fully recrystallized substrates. The reduced loss can be mainly attributed toward the decrease of grain boundary, which proves the contribution of grain size toward the reduction of hysteresis loss. This result provides a new insight to tailor the hysteresis loss of Ni5W substrates used for coated conductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Collision Cross Sections and Ion Mobility Separation of Fragment Ions from Complex N-Glycans

Ion mobility mass spectrometry (IM-MS) holds great potential for structural glycobiology, in particular in its ability to resolve glycan isomers. Generally, IM-MS has largely been applied to intact glycoconjugate ions with reports focusing on the separation of different adduct types. Here, we explore IM separation and report the collision cross section (CCS) of complex type N-glycans and their fragments in negative ion mode following collision-induced dissociation (CID). CCSs of isomeric fragment ions were found, in some cases, to reveal structural details that were not present in CID spectra themselves. Many fragment ions were confirmed as possessing multiple structure, details of which could be obtained by comparing their drift time profiles to different glycans. By using fragmentation both before and after mobility separation, information was gathered on the fragmentation pathways producing some of the ions. These results help demonstrate the utility of IM and will contribute to the growing use of IM-MS for glycomics. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Application of Group I Metal Adduction to the Separation of Steroids by Traveling Wave Ion Mobility Spectrometry

Steroids represent an interesting class of small biomolecules due to their use as biomarkers and their status as scheduled drugs. Although the analysis of steroids is complicated by the potential for many isomers, ion mobility spectrometry (IMS) has previously shown promise for the rapid separation of steroid isomers. This work is aimed at the further development of IMS separation for the analysis of steroids. Here, traveling wave ion mobility spectrometry (TWIMS) was applied to the study of group I metal adducted steroids and their corresponding multimers for five sets of isomers. Each set of isomers had a minimum of one dimeric metal ion adduct that exhibited a resolution greater than one (i.e., approaching baseline resolution). Additionally, ion-neutral collision cross sections (CCSs) were measured using polyalanine as a calibrant, which may provide an additional metric contributing to analyte identification. Where possible, measured CCSs were compared to previously reported values. When measuring CCSs of steroid isomers using polyalanine as the calibrant, nitrogen CCS values were within 1.0% error for monomeric sodiated adducts and slightly higher for the dimeric sodiated adducts. Overall, TWIMS was found to successfully separate steroids as dimeric adducts of group I metals. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Ion Mobility Spectrometry: Fundamental Concepts, Instrumentation, Applications, and the Road Ahead

Ion mobility spectrometry (IMS) is a rapid separation technique that has experienced exponential growth as a field of study. Interfacing IMS with mass spectrometry (IMS-MS) provides additional analytical power as complementary separations from each technique enable multidimensional characterization of detected analytes. IMS separations occur on a millisecond timescale, and therefore can be readily nested into traditional GC and LC/MS workflows. However, the continual development of novel IMS methods has generated some level of confusion regarding the advantages and disadvantages of each. In this critical insight, we aim to clarify some common misconceptions for new users in the community pertaining to the fundamental concepts of the various IMS instrumental platforms (i.e., DTIMS, TWIMS, TIMS, FAIMS, and DMA), while addressing the strengths and shortcomings associated with each. Common IMS-MS applications are also discussed in this review, such as separating isomeric species, performing signal filtering for MS, and incorporating collision cross-section (CCS) values into both targeted and untargeted omics-based workflows as additional ion descriptors for chemical annotation. Although many challenges must be addressed by the IMS community before mobility information is collected in a routine fashion, the future is bright with possibilities. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Sustainable aviation fuel from ethanol: Techno-economic analysis and life cycle analysis

Sustainable aviation fuel (SAF) is crucial for improving energy security, enhancing domestic production, and reducing carbon emissions in the aviation sector. Among various SAF production technologies, the ethanol-to-jet (ETJ) pathway is a promising option due to its economic viability and technological maturity. This study integrates a techno-economic analysis (TEA) and a life cycle analysis (LCA) to evaluate emissions reduction strategies for SAF production via the ETJ pathway, considering use of ethanol derived from both corn grain and corn stover. Conventional corn grain-derived ETJ fuel reduces greenhouse gas (GHG) emissions by 22 % compared to fossil jet fuel, with potential reductions of 26 %–96 % when incorporating renewable energy sources, with a 6 %–32 % increase in the minimum fuel selling price (MFSP). Corn stover-derived ETJ achieves a 77 % GHG reduction but with higher MFSPs compared to corn grain ETJ. Carbon capture and storage (CCS without considering the cost for piping and sequestration, only compression) reduces the emissions of corn grain-derived ETJ by up to 32 gCO 2 e/MJ and enables negative emissions for corn stover-derived ETJ, with MFSP increases ranging from 1 % to 22 %. While carbon capture and utilization (CCU) increase ethanol yield by 47 %, it raises MFSPs by 54 % due to high electricity demand. Sustainable farming practices provide only limited carbon intensity (CI) reductions individually but do offer cumulative benefits when combined. These findings highlight the trade-offs between cost and environmental impact, providing insights to optimize SAF production strategies and support aviation sector goals for emissions reduction.

09 BIOMASS FUELS↗
DOE OSTI2018

Eco-efficient cements: Potential economically viable solutions for a low-CO2 cement-based materials industry

The main conclusions of an analysis of low-CO{sub 2}, eco-efficient cement-based materials, carried out by a multi-stakeholder working group initiated by the United Nations Environment Program Sustainable Building and Climate Initiative (UNEP-SBCI) are presented, based on the white papers published in this special issue. We believe that Portland-based cement approaches will dominate in the near future due to economies of scale, levels of process optimisation, availability of raw materials and market confidence. Two product-based approaches can deliver substantial additional reductions in their global CO{sub 2} emissions, reducing the need for costly investment in carbon capture and storage (CCS) over the next 20–30 years:1.Increased use of low-CO{sub 2} supplements (SCMs) as partial replacements for Portland cement clinker. 2.More efficient use of Portland cement clinker in mortars and concretes. However, other emerging technologies could also play an important role in emissions mitigation in the longer term, and thus merit further investigation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite

Trivalent rare-earth elements (REEs) readily incorporate in Ca-bearing minerals such as calcite (CaCO3), a phenomenon with important implications for the use of REEs as biogeochemical tracers as well as for environmental remediation. Despite substantial efforts, determining the incorporation modes of trivalent REEs in calcite has remained challenging due to their presence in multiple coordination environments. This is particularly problematic for the interpretation of extended X-ray absorption fine structure (EXAFS) spectroscopy. In this work, ab initio molecular dynamics (AIMD) simulations of Nd3+ incorporated in calcite were performed to resolve its incorporation modes. Nd3+ and Ca2+ have very similar ionic radii but the additional positive charge requires a charge compensation scheme (CCS). Five CCSs were considered in AIMD simulations, and the resulting atomic trajectories were then used to compute EXAFS spectra for direct fitting to a published experimental spectrum. The results of the fits indicated that Nd3+ incorporates at the Ca2+ site in calcite in a mixture of six- and seven-fold coordination environments and through three main incorporation modes: associated with a protonated nearest-neighbor Ca2+ vacancy, incorporated as NdOH2+, and charge compensated by a remote species (on the spatial scale probed by EXAFS). The incorporation of Nd3+ in calcite via multiple modes was consistent with previous work, but the AIMD-EXAFS approach allowed for resolving the nature, proportion, and structure of the different coordination environments.

Kerisit, Sebastien N.↗
DOE OSTI2021

Characterization data of an (AlFeNiTiVZr) 1-x Cr x multi-principal element alloy continuous composition spread library

The data provided in this article is related to the research article entitled “Phase stabilization and oxidation of a continuous composition spread multi-principal element (AlFeNiTiVZr) 1-x Cr x alloy”. This data article describes the high-throughput synthesis and characterization processes of an (AlFeNiTiVZr) 1-x Cr x alloy system. Continuous composition spread (CCS) thin-film libraries were synthesized by co-depositing an AlFeNiTiVZr metal alloy target and Cr target via magnetron sputtering. Post-processing was performed on the sample libraries with a vacuum anneal at 873 K and an air anneal at 873 K. Compositional data was determined via WDS in order to verify parameters provided by an in-house sputter model. Crystallographic data was captured via synchrotron diffraction and diffractograms were compared as a function of the change in Cr concentration. These measurements were taken in order to observe phase behavior after oxidation throughout the composition library. Furthermore, vibrational spectrographic data is provided of the oxidized library to show surface speciation along the composition gradient of the alloy system. The structural and oxidative behavior of the (AlFeNiTiVZr) 1-x Cr x alloy can be analysed using the data provided in this article. Additionally, this characterization dataset can be utilized in machine learning algorithms for determining important features and parameters for future hypothesis generation of functional multi-principal element alloys (MPEAs).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling hydrogen markets: Energy system model development status and decarbonization scenario results

Hydrogen can be used as an energy carrier and chemical feedstock to reduce greenhouse gas emissions, especially in difficult-to-decarbonize markets such as medium- and heavy-duty vehicles, aviation and maritime, iron and steel, and the production of fuels and chemicals. Significant literature has been accumulated on engineering-based assessments of various hydrogen technologies, and real-world projects are validating technology performance at larger scales and for low-carbon supply chains. While energy system models continue to be updated to track this progress, many are currently limited in their representation of hydrogen, and as a group they tend to generate highly variable results under decarbonization constraints. Here, the present work provides insights into the development status and decarbonization scenario results of 15 energy system models participating in study 37 of the Stanford Energy Modeling Forum (EMF37), focusing on the U.S. energy system. The models and scenario results vary widely in multiple respects: hydrogen technology representation, scope and type of hydrogen end-use markets, relative optimism of hydrogen technology input assumptions, and market uptake results reported for 2050 under various decarbonization assumptions. Most models report hydrogen market uptake increasing with decarbonization constraints, though some models report high carbon prices being required to achieve these increases and some find hydrogen does not compete well when assuming optimistic assumptions for all advanced decarbonization technologies. Across various scenarios, hydrogen market success tends to have an inverse relationship to success with direct air capture (DAC) and carbon capture and storage (CCS) technologies. While most model-scenario combinations predict modest hydrogen uptake by 2050 – <10 million metric tons (MMT) – aggregating the top 10 % of market uptake results across sectors suggests an upper range demand potential of 42–223 MMT. The high degree of variability across both modeling methods and market uptake results suggests that increased harmonization of both input assumptions and subsector competition scope would lead to more consistent results across energy system models. The wide variability in results indicates strongly divergent conclusions on the role of hydrogen in a decarbonized energy future.

08 HYDROGEN↗
DOE OSTI2011

Experimental Study on a Single Cement-Fracture Using CO[subscript 2] Rich Brine

The efficiency of Carbon Capture and Storage (CCS) projects is directly related to the long term sealing efficiency of barrier systems and of wellbore cement in wellbores penetrating storage reservoirs. The microfractures inside the wellbore cement provide possible pathways for CO{sub 2} leakage to the surface and/or fresh water aquifers, impairing the long-term containment of CO{sub 2} in the subsurface. The purpose of this experimental study is to understand the dynamic alteration process in the cement caused by the acidic brine. The first experiment, at ambient temperature and pressure, was conducted by flowing CO{sub 2}-rich brine through 1 in. by 2 in. (25.4 mm by 50.8 mm) cement cores for 4 and 8 weeks durations. The second experiment was a 4 weeks long flow-through experiment conducted at ambient conditions using a 1 in. by 12 in.(25.4 mm by 304.8 mm) cement core and CO{sub 2}-rich brine with a core flooding system under 600 psi (4.13 MPa) confining stress. Post-experiment material analysis from both experiments confirmed leaching of Ca{sup 2+} from reacted cement, as reported in literature. However for the first time, porosity of the reacted regions was semi-quantified applying micro-CT images.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗