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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Toward Integrated Seasonal Predictions of Land and Ocean Carbon Flux: Lessons from the 2015-16 El Nino

Seasonal forecasts made by coupled atmosphere-ocean general circulation models (GCMs) are increasingly able to provide skillful forecasts of climate anomalies. At some centers, the capabilities of these models are being expanded to represent carbon-climate feedbacks including ocean biogeochemistry (OB), terrestrial biosphere (TB) interactions, and fires. These advances raise the question of whether such models can support skillful forecasts of carbon fluxes.Here, we examine whether land and ocean carbon flux anomalies associated with the 2015-16 El Nino could have been predicted months in advance. This El Nino was noteworthy for the magnitude of the ocean temperature perturbation, the skill with which this perturbation was predicted, and the extensive satellite observations that can be used to track its impact. We explore this topic using NASA's Goddard Earth Observing System (GEOS) model, which routinely produces an ensemble of seasonal climate forecasts, and a suite of offline dynamical and statistical models that estimate carbon flux processes. Using GEOS forecast fields from 2015-16 to force flux model hindcasts shows that these models are able to reproduce significant features observed by satellites. Specifically, OB hindcasts are able to predict anomalies in chlorophyll distributions with lead times of 3-4 months. The ability of TB hindcasts to reproduce NDVI anomalies is driven by the skill of the climate forecast, which is greatest at short lead times over tropical landmasses. Statistical fire forecasts driven by ocean climate indices are able to predict burned area in the tropics with lead times of 3-12 months. We also integrate the ocean and land hindcast fluxes into the GEOS GCM to examine the magnitude of the atmospheric carbon dioxide anomaly and compare with satellite and ground-based observations.While seasonal forecasting remains an active area of research, these results demonstrate that forecasts of carbon flux processes can support a variety of applications, potentially allowing scientists to understand carbon-climate feedbacks as they happen and to capitalize on more flexible satellite technologies that allow areas of interest to be targeted with lead times of weeks to months. We also provide a first glimpse at the spring 2019 carbon forecast using the GEOS-based forecasting system.

Ott, L.↗
NASA NTRS2019

Quantifying Contributions of Land Carbon Fluxes Variability and Atmospheric Transport Variability to Atmospheric CO2 Variability

Much of the uncertainty in predicting variations in greenhouse gases originates in the complex dynamics of the land ecosystem and the atmosphere. To reduce the uncertainties, it is useful to decouple the contributions of land carbon fluxes and atmospheric transport to atmospheric carbon variability. Here we isolate these contributions using a version of the NASA GEOS model that couples carbon, energy and water cycles between the land and the atmosphere. Our current study is a follow-on to a preliminary analysis that suggested that an extreme event (e.g., imposed drought) in a free running AGCM simulation affects atmospheric CO2 more through its impact on atmospheric transport than through a modification of land carbon fluxes. In order to more carefully isolate the effects of the land carbon variability and atmospheric transport variability on atmospheric CO2 variability, we conducted two coupled-AGCM simulations in replay mode, a mode that forces the model's evolution of weather to match that of the MERRA-2 reanalysis. In the control simulation, the land carbon fluxes and the atmospheric CO2 concentrations, as well as the meteorology, are simulated over 2001-2015. We compute the climatological seasonal cycles of net land carbon production from this control simulation and then prescribe, in a second simulation, these climatological carbon fluxes to the atmosphere in the same replay mode. By comparing the atmospheric CO2 variability produced in the two simulations, we fully isolate the part of this variability associated with land surface fluxes. Relative contributions of land flux variability and atmospheric transport variability to CO2 variability are quantified both on a regional basis and as a function of height into the atmosphere to support interpretation of both ground-based and satellite observations.

Lee, Eunjee↗
NASA NTRSDate not supplied

Novel Aprotic Heterocyclic Anion-based Ionic Liquids for Carbon Dioxide Capture

Ionic liquids (ILs), or organic salts with melting points at or below room temperature are an incredibly versatile class of materials with many possible applications for NASA’s exploration needs. In particular, appropriately designed ILs can have a high affinity for absorbing carbon dioxide, making them excellent candidates for use as liquid sorbents in cabin air revitalization systems. Unfortunately, many of these ILs have high viscosity, which is only exacerbated by carbon dioxide uptake. High viscosity limits the rate of carbon dioxide uptake. A new class of IL sorbent containing aprotic heterocyclic anions (AHA) has been shown to offer excellent carbon dioxide uptake without a corresponding increase in viscosity. However, there is a paucity of sorption data for these AHA ILs at low partial pressures of carbon dioxide. This paper reports on the characterization of sorption behavior for AHA ILs previously reported in the literature at low concentrations of carbon dioxide and the synthesis and characterization of new, water miscible AHA ILs. Characterization of the new ILs includes measurement of density, viscosity, thermal stability, carbon dioxide capacity, carbon dioxide absorption kinetics, and water-IL vapor liquid equilibrium. Overall, these news ILs are promising alternatives to many of the commonly used IL sorbents.

Eric Townsend Fox↗
NASA NTRS2021

A permafrost implementation in the simple carbon-climate model Hector v.2.3.pf

Permafrost currently stores more than a fourth of global soil carbon. A warming climate makes this carbon increasingly vulnerable to decomposition and release into the atmosphere in the form of greenhouse gases. The resulting climate feedback can be estimated using land surface models, but the high complexity and computational cost of these models make it challenging to use them for estimating uncertainty, exploring novel scenarios, and coupling with other models. We have added a representation of permafrost to the simple, open-source global carbon–climate model Hector, calibrated to be consistent with both historical data and 21st century Earth system model projections of permafrost thaw. We include permafrost as a separate land carbon pool that becomes available for decomposition into both methane (CH4) and carbon dioxide (CO2) once thawed; the thaw rate is controlled by region-specific air temperature increases from a preindustrial baseline. We found that by 2100 thawed permafrost carbon emissions increased Hector’s atmospheric CO2 concentration by 5 %–7 % and the atmospheric CH4 concentration by 7 %–12 %, depending on the future scenario, resulting in 0.2–0.25 ∘C of additional warming over the 21st century. The fraction of thawed permafrost carbon available for decomposition was the most significant parameter controlling the end-of-century temperature change in the model, explaining around 70 % of the temperature variance, and was distantly followed by the initial stock of permafrost carbon, which contributed to about 10 % of the temperature variance. The addition of permafrost in Hector provides a basis for the exploration of a suite of science questions, as Hector can be cheaply run over a wide range of parameter values to explore uncertainty and can be easily coupled with integrated assessment and other human system models to explore the economic consequences of warming from this feedback.

Dawn L. Woodard↗
NASA NTRSDate not supplied

One-Carbon Metabolism and SANS 2022 Update

Spaceflight Associated Neuro-ocular Syndrome, or SANS, affects a subset of astronauts (1, 2), and biochemical evidence has documented differences in those astronauts (3). Specifically, they had higher circulating concentrations of metabolites of the one-carbon metabolic pathway (1C), including homocysteine, and these concentrations were higher before flight (3). After ruling out many potential confounding factors in these otherwise healthy individuals (e.g., sex, kidney function, vitamin status, coffee consumption), a study of genetics was warranted. In an initial pilot effort, we documented a genetic predisposition to develop ophthalmic changes after long-duration space flight (4). That is, from a limited study of 5 single-nucleotide polymorphisms (SNPs), we found that the G allele for the MTRR A66G SNP was associated with a greater risk of choroidal folds and cotton-wool spots after flight, and the C allele for SHMT1 C1420T was protective against optic disc edema (4). These data provide a potential pathway for understanding why some individuals develop SANS, while others do not. The initial pilot study of 5 SNPs yielded striking findings, but the 1C pathway is far more complex. An effort was undertaken to examine more than 500 1C SNPs to see if a broader examination could help illuminate this association. That work is ongoing. The astronaut findings led us to advocate for the inclusion of 1C pathway genetic and biochemistry testing on other SANS-related projects, noting that genetics might help identify responders, non-responders, or outliers. The first such effort yielded evidence of an association of specific forms of the MTRR and SHMT-1 SNPs and vitamin B12 status with end-tidal CO2 after acute carbon dioxide exposure (5). The second such effort led to the identification that individuals exposed to strict head-down tilt and CO2 for 30-d who developed optic disc edema also had risk alleles for the two SNPs described above (6). Additionally, we identified a clinical population with many characteristics either attributed or purported to be involved in the ocular changes seen in affected astronauts: women with polycystic ovary syndrome (PCOS). PCOS is a condition of androgen excess and anovulatory menstrual cycles. The shared characteristics and clinical findings between SANS and PCOS generally include higher circulating homocysteine concentrations, increased retinal nerve fiber layer thickness, increased androgen concentrations (or responses), and altered carbohydrate metabolism. To our knowledge, no study has examined whether women with PCOS have asymptomatic ophthalmic anomalies observed in astronauts with SANS. While researchers have evaluated the one-carbon metabolism pathway polymorphisms of PCOS patients, and initial studies show an association with certain one-carbon polymorphisms, none have looked at the set of SNPs identified in our studies that are associated with ophthalmic changes in astronauts. Accordingly, we designed a study to evaluate the association of one-carbon pathway SNPs and ophthalmic findings in patients with PCOS and/or IIH compared to controls. Subjects provided blood samples for vitamin and one carbon biochemistry analyses, an extensive analysis of >500 SNPs associated with one carbon metabolism and had eye examinations and ocular imaging. Data analysis are underway. The data collected to date have shown associations between one carbon pathway biochemistry and genetics and incidence of SANS. The mechanisms for SANS has yet to be identified, although many hypotheses exist. Based on our data, we have developed (8, 9) and expanded (6) a multi-hit hypothesis for how these seemingly disparate findings could be linked. While intriguing, the hypothesis represents the starting point for further research. We aim to clarify the relationship between B-vitamin status and genetics with regard to the risk of SANS. Ultimately, understanding the mechanism(s) behind this will provide a means to predict, prevent, or treat these ophthalmologic pathologies in astronauts, and terrestrial populations.

S M Smith↗
NASA NTRS2022

Building and Breaking Carbon Composites with REACTER

Carbon-based composites have become indispensable materials in aerospace and other high-performance applications, yet obtaining a detailed, nanoscale understanding of their morphology and failure mechanisms using only experimental methods remains a difficult challenge. REACTER is a versatile computational modeling tool for atomistic molecular dynamics simulations designed to model chemical reactions at the speed and length scales of classical force fields. In this work, several recent features of REACTER were applied to the creation and subsequent mechanical testing of two classes of carbon composites: carbon nanotube (CNT) composites and carbon fiber reinforced polymers (CFRP). A network of CNTs was grown dynamically using the new ‘create atoms’ feature of REACTER. The CNT filler was embedded into a polyarylacetylene (PAA) matrix by simulated in situ polymerization to obtain the final composite model. To generate the second class of carbon composite, fully carbonized (graphitic) carbon fiber morphologies were created by the method of Desai et al. [1], but using the advanced reaction constraints framework of REACTER. Two fiber models were created, representing a circular carbon fiber core and a flat surface, and similarly infiltrated with resin to obtain the final CFRP structure. Failure mechanisms were elucidated by simulating mechanically induced bond breaking, as characterized by third order DFT-based tight-binding simulations, via a reaction constraint on the total potential energy of the involved atoms.

Polymer↗
NASA NTRS2022

Soil Carbon Losses Reduce Soil Moisture in Global Climate Model Simulations

Most agricultural soils have experienced substantial soil organic carbon losses in time. These losses motivate recent calls to restore organic carbon in agricultural lands to improve biogeochemical cycling and for climate change mitigation. Declines in organic carbon also reduce soil infiltration and water holding capacity, which may have important effects on regional hydrology and climate. To explore the regional hydroclimate impacts of soil organic carbon changes, we conduct new global climate model experiments with NASA Goddard Institute for Space Studies ModelE that include spatially explicit soil organic carbon concentrations associated with different human land management scenarios. Compared to a “no land use” case, a year 2010 soil degradation scenario, in which organic carbon content (OCC; weight %) is reduced by a factor of ∼0.12 on average across agricultural soils, resulted in soil moisture losses between 0.5 and 1 temporal standard deviations over eastern Asia, northern Europe, and the eastern United States. In a more extreme idealized scenario where OCC is reduced uniformly by 0.66 across agricultural soils, soil moisture losses exceed one standard deviation in both hemispheres. Within the model, these soil moisture declines occur primarily due to reductions in porosity (and to a lesser extent infiltration) that overall soil water holding capacity. These results demonstrate that changes in soil organic carbon can have meaningful, large-scale effects on regional hydroclimate and should be considered in climate model evaluations and developments. Further, this also suggests that soil restoration efforts targeting the carbon cycle are likely to have additional benefits for improving drought resilience.

Atmosphere-land interaction↗
NASA NTRSDate not supplied

Development of Carbon Flux Model Using ABI Data Over the Conterminous US

The satellite-driven carbon flux estimation has been playing important role to estimate continental-scale carbon budget. One of the biggest recent advances in the satellite-driven carbon flux modeling is utilization of high-frequent geostationary satellites to estimate diurnal cycle in carbon fluxes. The satellite based carbon flux estimation used the polar orbiting satellite sensors (e.g., Moderate Resolution Imaging Spectroradiometer (MODIS)), which allow us to observe target regions only once during the day. The new generation of geostationary satellite sensors provide frequent observations, often less than every 10 minutes. Here, we use GOES Advanced Baseline Imager (ABI) data to estimate hourly NEE over the conterminous US. We used the Terrestrial Observation Prediction System (TOPS) model for estimating hourly NEE. TOPS is a diagnostic ecosystem process model that simulates the fluxes of carbon and water through vegetation in response to climate variability. For the climate input, we developed hourly climate data using the same algorithm with NASA Earth Exchange Gridded Daily Meteorology (NEX-GDM) datasets based on machine learning techniques. The hourly climate data includes precipitation, maximum temperature, minimum temperature, dew point temperature, and solar radiation were derived from the Geostationary observations. The spatial patterns of ecosystem parameters used in TOPS are optimized using satellite Solar Induced Fluorescence (SIF) data. The high frequency GPP estimations from geostationary satellite sensors make it comparable to the instantaneous SIF data than daily GPP. We also used Ameriflux data for optimization of model parameters and the validation of the output. The derived data addresses the diurnal dynamics of carbon cycling at large scales and should help in reducing the uncertainties in carbon budget studies.

geostationary satellite↗
DOE OSTI2020

Method for removal of carbon dioxide from a carrier liquid

A method for removing carbon dioxide from a carrier liquid using a heat exchanger. A carrier liquid, containing carbon dioxide, is heated through the heat exchanger, causing the carbon dioxide to vaporize. The carrier liquid and the carbon dioxide gas pass to a liquid removal vessel. The carrier liquid is removed and the carbon dioxide gas is compressed. The compressed carbon dioxide gas is provided to the heat exchanger, cooling the carbon dioxide gas opposite the carrier liquid, producing a carbon dioxide liquid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

High-efficiency oxygen reduction to hydrogen peroxide catalyzed by oxidized carbon materials

Improved electrochemical production of hydrogen peroxide is provided with a surface-oxidized carbon catalyst. The carbon can be, for example, carbon black or carbon nanotubes. The oxidation of the carbon can be performed, for example, by heating the carbon in nitric acid, or by heating the carbon in a base. The resulting carbon catalyst can have a distinctive oxygen is peak in its X-ray photoelectron spectrum.

Cui, Yi↗
DOE OSTI2022

Metal-carbon composites and methods for their production

A method for producing a carbon nanotube-metal composite in which carbon nanotubes are layered on a metal substrate, the method comprising: (i) depositing a liquid, in which carbon nanotubes are suspended, onto said metal substrate; (ii) during or after step (i), subjecting said liquid to a shearing force sufficient to spatially confine the liquid to induce at least partial alignment of said carbon nanotubes on said metal substrate; and (iii) removing said liquid to produce said carbon nanotube-metal composite; wherein, after step (iii), the lengthwise dimensions of said carbon nanotubes are adhered to and oriented parallel with said metal surface, and said carbon nanotubes are at least partially aligned with each other. In some embodiments, the liquid is deposited in the form of droplets, and the droplets are subjected to a shearing force to cause them to elongate, which induces at least partial alignment of the carbon nanotubes.

Aytug, Tolga↗
DOE OSTI2022

Carbon supports for oxygen reduction catalysts

The invention provides a method of making a electrocatalyst from waste tires. The method comprises the steps of providing rubber pieces; optionally contacting the rubber pieces with a sulfonation bath to produce sulfonated rubber; pyrolyzing the rubber to produce tire-derived carbon composite comprising carbon black, wherein the pyrolyzing comprises heating to at least 200° C.-2400° C.; activating the tire-derived carbon composite by contacting the tire-derived carbon composite with an alkali anion compound to provide activated tire-derived carbon supports; and loading the activated carbon-based supports with platinum cubes. In another embodiment, the tire-derived carbon composite is activated by annealing in a carbon dioxide atmosphere.

Naskar, Amit K.↗
DOE OSTI2024

Systems and methods of making carbon nanotubes

A method of producing a carbon nanotube may include heating a convergent flow nozzle and a flow chamber of a carbon nanotube reactor, flowing a vaporized reactant stream through the nozzle and collecting a carbon nanotube product from an outlet of a heated flow chamber disposed downstream of the heated convergent flow nozzle. The vaporized reactant stream may include a carbon nanotube nucleation carbon source, a carbon nanotube growth carbon source, and a carbon nanotube catalyst precursor. The nozzle may have a nozzle contraction ratio of from 3:1 to 300:1.

Wang, Yuhuang↗
DOE OSTI2026

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↗
DOE OSTI2021

Portable quantitative confocal Raman spectroscopy: Non-destructive approach of the carbonation chemistry and kinetics

Highlights: • Raman spectroscopy was used to monitor carbonation of portlandite • The approach was non-destructive, continuous, and performed within the material • Carbonation was identified coupling Raman spectroscopy and chemometrics • Kinetics was calculated for one portlandite thickness at different CO{sub 2}-percentages Carbonation is one major alteration process of cementitious materials. It can be monitored through several methods, all destructive. In this study, some preliminary investigations were conducted to monitor the carbonation process of pure portlandite with an in situ and non-destructive spectroscopic method. This complementary approach was motivated by a literature review indicating the benefits of Raman spectroscopy, but requiring innovative approaches for data acquisition and analysis. The material was selected to validate this spectroscopic monitoring, coupled with chemometrics tools to allowing an early detection of the carbonation reaction through a structure identified in the spectra data population. The carbonation occurred abruptly, and spectra analysis indicated the occurrence of phases synonymous of microstructural evolutions. Varying the atmospheric percentage of CO{sub 2} (0.04% - 4%) conducted to an appreciation of the kinetics of the carbonation front through the same thickness of portlandite.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Carbonation reaction of recycled concrete aggregates (RCA): CO 2 mass consumption under various treatment conditions

Concrete is a key building material around the world due to its excellent strength and durability. Recycling demolished concrete for new construction materials may play a significant role in sustainable development. Producing recycled concrete aggregates (RCA) from waste concrete is one approach for such an initiative. However, using RCA may pose challenges, such as reduced density, lower elastic modulus and strength, and increased water absorption. Recently, the carbonation of RCA has emerged as a method to address those concerns. This study explores the carbon sequestration capacity of RCA through carbonation, examining various parametric conditions, including initial CO 2 pressure, relative humidity, temperature, and pre-treatment approach. Both lab-scale and large-scale carbonation tests were conducted. Additionally, a cost analysis and CO 2 footprint assessment were performed. The findings showed that applying higher initial CO 2 pressures (e.g., 40–60 psi) and optimal relative humidity (~55 %) could significantly enhance the carbonation efficiency of RCA. Elevating temperature also led to accelerated CO 2 consumption, being more effective on the lab scale. The economic analysis presented potential cost benefits when substituting natural aggregates with CO 2 -treated RCA. All in all, these results suggest that the carbonation of RCA may provide significant environmental benefits through carbon sequestration, promoting sustainable construction practices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Assessing the fidelity of shallow-water carbonates as records of the Ni isotope composition of surface seawater

Nickel is a bioessential metal that is used in enzymes important to the C, N, and O cycles, and changes in its marine abundance and bioavailability may have affected the evolutionary trajectory of early life. Changes over time in the Ni isotope composition (δ 60 Ni) of surface seawater, which reflects biological demand for Ni, could allow for the reconstruction of the dynamics of Ni demand over Earth’s history, but this approach would require geologic records of surface seawater. Here, we investigate the fidelity of shallow-water carbonates as a record of the Ni isotope composition of surface seawater by determining how Ni is first partitioned into natural carbonates and then how post-depositional processes influence the Ni signal. Our samples come from the Great Bahama Bank, which is a well-studied, modern carbonate platform often used to study ancient platforms. We found that Ni is fractionated from seawater upon incorporation into carbonates capturing shallow (<18 cm), recent deposition (0.1 ‰–0.4 ‰ lighter than seawater). Variation among these [Ni] and δ 60 Ni values may be controlled by variation in mineral proportions. Meteoric diagenesis shifts δ 60 Ni to lower values, which we attribute to isotopically light meteoric fluids. In contrast, carbonates that experienced sediment-buffered marine diagenesis with respect to Ca isotopes and Sr/Ca ratios do not appear to differ in δ 60 Ni values from sediments generally representative of their initial deposition. The sensitivity of δ 60 Ni to diagenetic reset in these samples appears comparable to the sensitivities of Ca isotopes and Sr/Ca ratios, to first order. Thus, in general, carbonates that experienced sediment-buffered marine diagenesis with respect to these elements may hold the most promise as a record of the δ 60 Ni of coeval surface seawater. Additionally, we use our results to infer that the fraction of Ni removed from seawater into carbonates is less than 10 % of the total Ni output from the global oceans and incorporation of this Ni sink into global biogeochemical models will only have a minor impact on the modeled modern Ni budget.

Great Bahama Bank carbonates↗
DOE OSTI2025

Assessing the Effect of Explicit Polarizability on Models of Carbon Dioxide Solvation in Ionic Liquids

Ionic liquids are an important possible carbon capture material because of their anomalously high sorption selectivity for carbon dioxide over other gases common in air. Many research groups have investigated the molecular origins of this property and provided important insights, including using 1D and 2D-IR spectroscopy. Molecular dynamics simulations have been indispensable to the interpretation of these experiments. In prior molecular dynamics simulation work, charge-scaled force fields have typically been used to provide a mean-field treatment of effects vital to ionic liquid systems such as charge transfer and polarization. Here, we compare models of carbon dioxide solvated in ionic liquids with explicit polarization to models of the same with implicit polarizability through charge-scaling. We calculate structural, dynamical, and spectroscopic properties, and make comparisons to the same items measured in experiment. In this study, we focus on two ionic liquids: 1-butyl-3- methylimidazolium (BMIM + ) paired with bis(trifluoromethane sulfonyl imide) (Tf 2 N − ) and 1-butyl-3-methylimidazolium (BMIM+) paired with hexafluorophosphate (PF 6 − ). We find that many structural, dynamical, and spectroscopic properties are changed when polarization is modeled explicitly. We also find that explicit polarizability softens local ion cages around the carbon dioxide and that the long-time diffusion of the carbon dioxide is gated by the reorganization of the ionic liquid molecules. Comparisons to experiment show modest improvement of many observables compared with experiment for the explicitly polarizable model over the charge-scaled model. Overall, our results show that charge-scaled force fields are likely sufficient to compute spectroscopic properties of carbon dioxide in ionic liquids and suggest some interpretive rules for understanding their structural and dynamical properties. Those using charge-scaled force fields should generally assume that the ion cages around solutes such as carbon dioxide are too stiff and cation-rich in their models and adjust their interpretations and predictions accordingly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗