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At least 307 records · Page 17

The Importance of Modeling Carbon Dioxide Transportation and Geologic Storage in Energy System Planning Tools

Energy system planning tools suggest that the cost and feasibility of climate-stabilizing energy transitions are sensitive to the cost of CO 2 capture and storage processes (CCS), but the representation of CO 2 transportation and geologic storage in these tools is often simple or non-existent. We develop the capability of producing dynamic-reservoir-simulation-based geologic CO 2 storage supply curves with the Sequestration of CO 2 Tool (SCO 2 T) and use it with the ReEDS electric sector planning model to investigate the effects of CO 2 transportation and geologic storage representation on energy system planning tool results. We use a locational case study of the Electric Reliability Council of Texas (ERCOT) region. Our results suggest that the cost of geologic CO 2 storage may be as low as $3/tCO 2 and that site-level assumptions may affect this cost by several dollars per tonne. At the grid level, the cost of geologic CO 2 storage has generally smaller effects compared to other assumptions (e.g., natural gas price), but small variations in this cost can change results (e.g., capacity deployment decisions) when policy renders CCS marginally competitive. The cost of CO 2 transportation generally affects the location of geologic CO 2 storage investment more than the quantity of CO 2 captured or the location of electricity generation investment. We conclude with a few recommendations for future energy system researchers when modeling CCS. For example, assuming a cost for geologic CO 2 storage (e.g., $5/tCO 2 ) may be less consequential compared to assuming free storage by excluding it from the model.

20 FOSSIL-FUELED POWER PLANTS↗

Use of Frit‐Disc Crucible Sets to Make Solution Growth More Quantitative and Versatile

The recent availability of step‐edge, frit‐disc crucible sets (generally sold as Canfield Crucible Sets or CCS) has led to multiple innovations associated with the group's use of solution growth. The use of CCS allows for the clean separation of liquid from solid phases during the growth process. This clean separation enables the reuse of the decanted liquid, either allowing for simple, economic, savings associated with recycling expensive precursor elements or allowing for the fractionation of a growth into multiple, small steps, revealing the progression of multiple solidifications. Clean separation of liquid from solid phases also allows for the determination of the liquidus line (or surface) and the creation, or correction, of composition–temperature phase diagrams. The reuse of clean decanted liquid has also allowed to prepare liquids ideally suited for the growth of large single crystals of specific phases by tuning the composition of the melt to the optimal composition for growth of the desired phase, often with reduced nucleation sites. Finally, it is discussed how solution growth and CCS use can be harnessed to provide a plethora of composition–temperature data points defining liquidus lines or surfaces with differing degrees of precision to either test or anchor artificial intelligence and/or machine‐learning‐based attempts to augment and extend the limited experimentally determined database.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Role of Technology for Achieving Climate Policy Objectives: Overview of the EMF 27 Study on Technology Strategies and Climate Policy Scenarios

This article presents the synthesis of results from the Stanford Energy Modeling Forum Study 27, an inter-comparison of 19 energy-economy and integrated assessment models. The study investigated the value of individual mitigation technologies such as energy intensity improvements, carbon capture and sequestration (CCS), nuclear power, solar and wind power and bioenergy for climate mitigation. Achieving atmospheric greenhouse gas concentration targets at 450 and 550 ppm CO2 equivalent requires massive greenhouse gas emissions reductions. A fragmented policy approach at the level of current ambition is inconsistent with these targets. The availability of a negative emissions technology, in most models biofuels with CCS, proved to be a key element for achieving the climate targets. Robust characteristics of the transformation of the energy system are increased energy intensity improvements and the electrification of energy end use coupled with a fast decarbonization of the electricity sector. Non-electric energy end use is hardest to decarbonize, particularly in the transport sector. Technology is a key element of climate mitigation. Versatile technologies such as CCS and bioenergy have largest value, due in part to their combined ability to produce negative emissions. The individual value of low-carbon power technologies is more limited due to the many alternatives in the sector. The scale of the energy transformation is larger for the 450 ppm than for the 550 ppm CO2e target. As a result, the achievability and the costs of the 450 ppm target are more sensitive to variations in technology variability. Mitigation costs roughly double when moving from 550 ppm to 450 ppm CO2e, but remain below 3% of GDP for most models.

Kriegler, Elmar↗

Comprehensive Gas-Phase Peptide Ion Structure Studies Using Ion Mobility Techniques: Part 2. Gas-Phase Hydrogen/Deuterium Exchange for Ion Population Estimation

Gas-phase hydrogen/deuterium exchange (HDX) using D{sub 2}O reagent and collision cross-section (CCS) measurements are utilized to monitor the ion conformers of the model peptide acetyl-PAAAAKAAAAKAAAAKAAAAK. The measurements are carried out on a home-built ion mobility instrument coupled to a linear ion trap mass spectrometer containing electron transfer dissociation (ETD) capabilities. ETD is utilized to obtain per-residue deuterium uptake data for select ion conformers, and a new algorithm is presented for interpreting the HDX data. Using molecular dynamics (MD) production data and a hydrogen accessibility scoring (HAS)-number of effective collisions (NEC) model, hypothetical HDX behavior is attributed to various in-silico candidate (CCS match) structures. The HAS-NEC model is applied to all candidate structures, and non-negative linear regression is employed to determine structure contributions resulting in the best match to deuterium uptake. The accuracy of the HAS-NEC model is tested with the comparison of predicted and experimental isotopic envelopes for several of the observed c-ions. It is proposed that gas-phase HDX can be utilized effectively as a second criterion (after CCS matching) for filtering suitable MD candidate structures. In this study, the second step of structure elucidation, 13 nominal structures were selected (from a pool of 300 candidate structures) and each with a population contribution proposed for these ions. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Benchmark Comparison for a Multi-Processing Ion Mobility Calculator in the Free Molecular Regime

A benchmark comparison between two ion mobility and collision cross-section (CCS) calculators, MOBCAL and IMoS, is presented here as a standard to test the efficiency and performance of both programs. Utilizing 47 organic ions, results are in excellent agreement between IMoS and MOBCAL in He and N{sub 2,} when both programs use identical input parameters. Due to a more efficiently written algorithm and to its parallelization, IMoS is able to calculate the same CCS (within 1%) with a speed around two orders of magnitude faster than its MOBCAL counterpart when seven cores are used. Due to the high computational cost of MOBCAL in N{sub 2}, reaching tens of thousands of seconds even for small ions, the comparison between IMoS and MOBCAL is stopped at 70 atoms. Large biomolecules (>10000 atoms) remain computationally expensive when IMoS is used in N{sub 2} (even when employing 16 cores). Approximations such as diffuse trajectory methods (DHSS, TDHSS) with and without partial charges and projected area approximation corrections can be used to reduce the total computational time by several folds without hurting the accuracy of the solution. These latter methods can in principle be used with coarse-grained model structures and should yield acceptable CCS results. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Determination of Collision Cross Sections Using a Fourier Transform Electrostatic Linear Ion Trap Mass Spectrometer

Collision cross sections (CCSs) were determined from the frequency-domain linewidths in a Fourier transform electrostatic linear ion trap. With use of an ultrahigh-vacuum precision leak valve and nitrogen gas, transients were recorded as the background pressure in the mass analyzer chamber was varied between 4× 10{sup -8} and 7 × 10{sup -7} Torr. The energetic hard-sphere ion–neutral collision model, described by Xu and coworkers, was used to relate the recorded image charge to the CCS of the molecule. In lieu of our monoisotopically isolating the mass of interest, the known relative isotopic abundances were programmed into the Lorentzian fitting algorithm such that the linewidth was extracted from a sum of Lorentzians. Although this works only if the isotopic distribution is known a priori, it prevents ion loss, preserves the high signal-to-noise ratio, and minimizes the experimental error on our homebuilt instrument. Six tetraalkylammonium cations were used to correlate the CCS measured in the electrostatic linear ion trap with that measured by drift-tube ion mobility spectrometry, for which there was an excellent correlation (R{sup 2} ≈ 0.9999). Although the absolute CCSs derived with our method differ from those reported, the extracted linear correlation can be used to correct the raw CCS. With use of [angiotensin II]{sup 2+} and reserpine, the corrected CCSs (334.9 ± 2.1 and 250.1 ± 0.5, respectively) were in good agreement with the reported ion mobility spectrometry CCSs (335 and 254.3, respectively). With sufficient signal-to-noise ratio, the CCSs determined are reproducible to within a fraction of a percent, comparable to the uncertainties reported on dedicated ion mobility instruments. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

On the Effect of Sphere-Overlap on Super Coarse-Grained Models of Protein Assemblies

Ion mobility mass spectrometry (IM/MS) can provide structural information on intact protein complexes. Such data, including connectivity and collision cross sections (CCS) of assemblies’ subunits, can in turn be used as a guide to produce representative super coarse-grained models. These models are constituted by ensembles of overlapping spheres, each representing a protein subunit. A model is considered plausible if the CCS and sphere-overlap levels of its subunits fall within predetermined confidence intervals. While the first is determined by experimental error, the latter is based on a statistical analysis on a range of protein dimers. Here, we first propose a new expression to describe the overlap between two spheres. Then we analyze the effect of specific overlap cutoff choices on the precision and accuracy of super coarse-grained models. Finally, we propose a method to determine overlap cutoff levels on a per-case scenario, based on collected CCS data, and show that it can be applied to the characterization of the assembly topology of symmetrical homo-multimers. .

74 ATOMIC AND MOLECULAR PHYSICS↗

Evaluating Separation Selectivity and Collision Cross Section Measurement Reproducibility in Helium, Nitrogen, Argon, and Carbon Dioxide Drift Gases for Drift Tube Ion Mobility–Mass Spectrometry

Previous ion mobility (IM) studies have demonstrated that varying the drift gas composition can be used to enhance chemical selectivity and resolution, yet there are few drift gas studies aimed at achieving quantitatively reproducible mobility measurements. Here, we critically evaluate the conditions necessary to achieve reproducible collision cross section (CCS) measurements in pure drift gases (helium, nitrogen, argon, and carbon dioxide) using a commercial uniform field drift tube instrument. Optimal experimental parameters are assessed based on the convergence of CCS measurements to reproducible values which are compared with literature values. A suite of calibration standards with diverse masses, biological classes, and charge states are examined to assess chemical selectivity and resolution achievable in each drift gas. Results indicate nitrogen and argon perform similarly and are sufficient for most applications where high resolving power and high peak capacity are desired. Carbon dioxide exhibits more selectivity for resolving structurally heterogeneous compounds, which may be preferable in specific analyte pair separations. Helium demonstrated modest separation capabilities but has utility for comparison to theoretical values and previously published work. In drift gases other than nitrogen, pressure differentials up to 230 mTorr between the drift tube and upstream chamber were optimal for improving correlation to literature values, while in nitrogen, the recommended pressure differential of 150 mTorr was found appropriate. We present recommended experimental parameters as well as gas-specific CCS measurements for structurally homogeneous sets of analytes which are suitable for use by other laboratories as standards for purposes of instrument calibration and overall assessment of IM separation performance. .

74 ATOMIC AND MOLECULAR PHYSICS↗

Comparing Empty and Filled Fullerene Cages with High-Resolution Trapped Ion Mobility Spectrometry

We have used trapped ion mobility spectrometry (TIMS) to obtain highly accurate experimental collision cross sections (CCS) for the fullerene C{sub 80}{sup −} and the endohedral metallofullerenes La{sub 2}@C{sub 80}{sup −}, Sc{sub 3}N@C{sub 80}{sup −}, and Er{sub 3}N@C{sub 80}{sup −} in molecular nitrogen. The CCS values of the endohedral fullerenes are 0.2% larger than that of the empty cage. Using a combination of density functional theory and trajectory calculations, we were able to reproduce these experimental findings theoretically. Two effects are discussed that contribute to the CCS differences: (i) a small increase in fullerene cage size upon endohedral doping and (ii) charge transfer from the encapsulated moieties to the cage thus increasing the attractive charge-induced dipole interaction between the (endohedral) fullerene ion and the nitrogen bath gas molecules. .

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Quantifying atmospheric carbon removal at pulp and paper mills: a life cycle assessment across system boundaries

The pulp and paper industry is a promising yet underexplored platform for large-scale carbon dioxide removal (CDR) due to its use of biogenic feedstocks and production of concentrated CO 2 emissions from point sources. This study presents the first comprehensive life cycle assessment (LCA) of retrofitting an amine-based carbon capture and storage (CCS) system into a representative virgin kraft pulp and paper mill in the Southeastern U.S. We evaluate carbon removal across five system configurations, applying both static and dynamic LCA methods under multiple functional units: CO 2 captured, biomass input, and paper output. Results show that CCS retrofits can convert a conventional mill from a net emitter into a net carbon sink, with total removal efficiencies from 17% to 92% (metric tonnes of CO 2 removed per metric tonne of CO 2 available for removal under selected boundary conditions). When carbon removal is normalized to the quantity of biogenic CO 2 captured—a narrow, gate-to-gate system boundary that considers only CCS facility emissions—removal efficiencies reached as high as 92%. The use of such narrow boundaries aligns with precedents in traditional LCA methodology, where gate-to-gate assessments are commonly applied to isolate process-level performance and allocate emissions accordingly, providing a consistent basis for comparison across technologies. Under broader cradle-to-grave boundaries—which begin tracking carbon at the point of its physical removal from the atmosphere via photosynthesis in the forest, and extend to include upstream forest operations, mill-wide emissions, and downstream product decomposition—efficiencies declined, ranging from 17% to 46% under static assumptions and dropping to 12% when accounting for dynamic biogenic carbon fluxes over time. These results underscore how system boundary definitions influence reported outcomes, while also illustrating the complementary roles of narrow and broad perspectives for different decision-making contexts.

09 BIOMASS FUELS↗

Comparative techno-economic and environmental analysis of using nuclear energy and fossil energy with carbon sequestration in U.S. Gulf Coast petroleum refineries

U.S. Gulf Coast refineries have processing capacity of approximately 9.4 million barrels of crude oil per day—about 50% of U.S. national capacity—while consuming natural gas, electricity, and hydrogen, resulting in approximately 100 million metric tonnes (MMT) of onsite CO₂ emissions in 2022. This study evaluates two alternative refinery energy supply pathways: nuclear energy (NE) and fossil energy-derived hydrogen with carbon capture and sequestration (FE-CCS; autothermal reforming), intermittent renewable sources are not considered as they cannot reliably meet continuous industrial heat and hydrogen demands. Using publicly available data for refineries, we conducted a bottom-up, facility-level assessment to estimate energy use by type, well-to-gate refinery emissions, and associated costs of integration. Compared to current refinery operations using natural gas energy supply and conventional hydrogen production (steam methane reforming without sequestration), NE and FE-CCS could produce, respectively, average emissions reductions of 37% and 42%, total abatement costs of $\$$52–$\$$221 and $\$$211–$\$$612/MT CO₂, and additional costs of about $\$$0.2–$\$$6 and $\$$3–$\$$11 per barrel of crude, respectively. Our analysis indicates that 25 out of 27 refineries have lower total additional cost ($\$$/bbl.) for the NE scenario than the FE-CCS scenario, making a strong case for NE integration with petroleum refineries. This work's main contribution is a detailed bottom-up refinery-level analysis method that can be utilized by the worldwide refining industry and stakeholders as they assess different technological options, along with their costs and environmental impacts for a specific refinery operation.

Carbon capture and sequestration↗

Fossil energy deployment through midcentury consistent with 2°C climate stabilization

Energy system transformation scenarios satisfying particular climate stabilization objectives, such as 2°C, suggest that a wide range of fossil energy outcomes could be consistent with such objectives. The underlying drivers of variability in these outcomes cannot, however, be easily separated. This paper attempts to shed light on such drivers using a single, state-of-the-art global integrated assessment model (GCAM) to evaluate the energy system implications of climate stabilization near 2°C. We focus specifically on the role of fossil primary energy through midcentury under different assumptions about carbon capture and storage (CCS) and bioenergy supply. In our scenarios, coal and natural gas primary energy are most sensitive to the availability of CCS, with bioenergy supply having a secondary impact on these sources. Looking across primary energy sources, we find that primary energy from coal declines by midcentury relative to 2015 in all GCAM mitigation scenarios considered here, whereas primary energy from natural gas and oil increases by midcentury relative to 2015 in most of the scenarios in which CCS is available. We explain these results in terms of fundamental energy-economic relationships and discuss the implications of these findings for broader energy policy and planning.

54 ENVIRONMENTAL SCIENCES↗

Influence of Climate Change Mitigation Technology on Global Demands of Water for Electricity Generation

Globally, electricity generation accounts for a large and potentially growing water demand, and as such is an important component to assessments of global and regional water scarcity. However, the current suite—as well as potential future suites—of thermoelectric generation technologies has a very wide range of water demand intensities, spanning two orders of magnitude. As such, the evolution of the generation mix is important for the future water demands of the sector. This study uses GCAM, an integrated assessment model, to analyze the global electric sector’s water demands in three futures of climate change mitigation policy and two technology strategies. We find that despite five- to seven-fold expansion of the electric sector as a whole from 2005 to 2095, global electric sector water withdrawals remain relatively stable, due to the retirement of existing power plants with water-intensive once-through flow cooling systems. In the scenarios examined here, climate policies lead to the large-scale deployment of advanced, low-emissions technologies such as carbon dioxide capture and storage (CCS), concentrating solar power, and engineered geothermal systems. In particular, we find that the large-scale deployment of CCS technologies does not increase long-term water consumption from hydrocarbon-fueled power generation as compared with a no-policy scenario without CCS. Moreover, in sensitivity scenarios where low-emissions electricity technologies are required to use dry cooling systems, we find that the consequent additional costs and efficiency reductions do not limit the utility of these technologies in achieving cost-effective whole-system emissions mitigation.

Climate policy↗

The past, present, and future of peaking thermal power plants in the United States

Today's power systems rely on "peaker plants" to reliably serve load during peak demand periods. In this study we consider the present competitiveness of different peaking options, how much and what kinds of plants have provided U.S. peaking capacity, and potential future peaking fleet compositions. We explore how capital intensity impacts the breakeven capacity factor between two potential resources: combustion turbines (CTs) and combined cycle plants (CCs). CTs outcompete CCs below 12%-17% annual capacity factor at today's prices, but can shift with changes to fuel or start costs. Historically, gas CTs and petroleum steam plants most closely fit the role of peakers. Peaking capacity could grow from approximately 280 GW today to 460-770 GW in 2050 composed of a wider range of resources. We conclude by discussing implications of this shift, with a focus on the potential planning considerations for shifting to a greater utilization of CCs for peaking needs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

The Impact of Near-term Climate Policy Choices on Technology and Emissions Transition Pathways

This paper explores the implications of delays associated with currently formulated climate policies (compared to optimal policies) for long-term transition pathways to limit climate forcing to 450ppm CO2e on the basis of the AMPERE Work Package 2 model comparison study. The paper highlights the critical importance of the 2030-2050 period for ambitious mitigation strategies. In this period, the most rapid shift to non-greenhouse gas emitting technology occurs. In the delayed response emissions mitigation scenarios, an even faster transition rate in this period is required to compensate for the additional emissions before 2030. Our physical deployment measures indicate that, without CCS, technology deployment rates in the 2030-2050 period would become considerably high. Yet the presence of CCS greatly alleviates the challenges to the transition particularly after the delayed climate policies. The results also highlight the critical role that bioenergy and CO2 capture and storage (BECCS) could play. If this technology is available, transition pathways exceed the emissions budget in the mid-term, removing the excess with BECCS in the long term. Excluding either BE or CCS from the technology portfolio implies that emission reductions need to take place much earlier.

Emissions Pathway↗

Hamiltonian kinetic-Hall magnetohydrodynamics with fluid and kinetic ions in the current and pressure coupling schemes

We present two generalized hybrid kinetic-Hall magnetohydrodynamics (MHD) models describing the interaction of a two-fluid bulk plasma, which consists of thermal ions and electrons, with energetic, suprathermal ion populations described by Vlasov dynamics. The dynamics of the thermal components are governed by standard fluid equations in the Hall MHD limit with the electron momentum equation providing an Ohm's law with Hall and electron pressure terms involving a gyrotropic electron pressure tensor. The coupling of the bulk, low-energy plasma with the energetic particle dynamics is accomplished through the current density (current coupling scheme; CCS) and the ion pressure tensor appearing in the momentum equation (pressure coupling scheme; PCS) in the first and the second model, respectively. The CCS is a generalization of two well-known models, because in the limit of vanishing energetic and thermal ion densities, we recover the standard Hall MHD and the hybrid kinetic-ions/fluid-electron model, respectively. This provides us with the capability to study in a continuous manner, the global impact of the energetic particles in a regime extending from vanishing to dominant energetic particle densities. The noncanonical Hamiltonian structures of the CCS and PCS, which can be exploited to study equilibrium and stability properties through the energy-Casimir variational principle, are identified. As a first application here, we derive a generalized Hall MHD Grad–Shafranov–Bernoulli system for translationally symmetric equilibria with anisotropic electron pressure and kinetic effects owing to the presence of energetic particles using the PCS.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Assessing Collision Cross Section Calibration Strategies for Traveling Wave-Based Ion Mobility Separations in Structures for Lossless Ion Manipulations

The collision cross section (CCS) is an important property that aids in the structural characterization of molecules. Here, we investigated the CCS calibration accuracy with traveling waves ion mobility spectrometry (TWIMS) separations in structures for lossless ion manipulations (SLIM) using three sets of calibrants. A series of singly negatively-charged phospholipids and bile acids were calibrated in nitrogen buffer gas using two different TW waveform profiles (square and sine) and amplitudes (20 V0-p, 25 V0-p, and 30 V 0-p ). The calibration errors for the three calibrant sets Agilent tuning mixture and polyalanine, and one assembled in-house showed negligible differences using a sine-shaped TW waveform. Furthermore, calibration errors were all within 1-2 % of the DTIMS measurements, with lower errors for sine waveforms, presumably due to the lower average and maximum fields experienced by ions. Finally, ultrahigh resolution multi-pass (long path length) SLIM TWIMS demonstrated improved CCS calibration for phospholipid and bile acid isomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Dual-Gated Structures for Lossless Ion Manipulations-Ion Mobility Orbitrap Mass Spectrometry Platform for Combined Ultra-High-Resolution Molecular Analysis

High-resolution ion mobility spectrometry-mass spectrometry (HR-IMS-MS) instruments have enormously advanced the ability to characterize complex biological mixtures. Unfortunately, HR-IMS and HR-MS measurements are typically performed independently due to mismatches in analysis time scales. Here we overcome this limitation by using a dual-gated ion injection approach to couple an 11-meter path length structures for lossless ion manipulations (SLIM) module to a Q-Exactive Plus Orbitrap MS. The dual-gate setup was implemented by placing one ion gate before the SLIM module and a second ion gate after. The dual-gated ion injection approach allowed the new SLIM-Orbitrap platform to simultaneously perform an 11-meter SLIM separation, Orbitrap mass analysis using the highest selectable mass resolution setting (up to 140k), and high-energy collision induced dissociation (HCD) in ~25 minutes over an $m/z$ range of ~1500 amu. The SLIM-Orbitrap was initially characterized using a mixture of standard phosphazene cations and demonstrated an average SLIM CCS resolving power (Rp CCS ) of ~218 and SLIM peak capacity of ~156 while simultaneously obtaining high mass resolutions. SLIM-Orbitrap analysis with fragmentation was then performed on mixtures of standard peptides and two reverse peptides (SDGRG 1+ , GRGDS 1+ , Rp CCS = 305) to demonstrate the utility of combined HR-IMS-MS/MS measurements for peptide identification. Our new HR-IMS-MS/MS capability was further demonstrated by analyzing a complex lipid mixture and showcasing SLIM separations on isobaric lipids. In conclusion, this new SLIM-Orbitrap platform demonstrates a critical new capability for proteomics and lipidomics applications, and the high-resolution multimodal data obtainable with this system establishes the foundation for reference-free identification of unknown ion structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗