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At least 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

DRoP: Automated detection of conserved solvent‐binding sites on proteins

Abstract Water and ligand binding play critical roles in the structure and function of proteins, yet their binding sites and significance are difficult to predict a priori. Multiple solvent crystal structures (MSCS) is a method where several X‐ray crystal structures are solved, each in a unique solvent environment, with organic molecules that serve as probes of the protein surface for sites evolved to bind ligands, while the first hydration shell is essentially maintained. When superimposed, these structures contain a vast amount of information regarding hot spots of protein‐protein or protein‐ligand interactions, as well as conserved water‐binding sites retained with the change in solvent properties. Optimized mining of this information requires reliable structural data and a consistent, objective analysis tool. Detection of related solvent positions (DRoP) was developed to automatically organize and rank the water or small organic molecule binding sites within a given set of structures. It is a flexible tool that can also be used in conserved water analysis given multiple structures of any protein independent of the MSCS method. The DRoP output is an HTML format list of the solvent sites ordered by conservation rank in its population within the set of structures, along with renumbered and recolored PDB files for visualization and facile analysis. Here, we present a previously unpublished set of MSCS structures of bovine pancreatic ribonuclease A (RNase A) and use it together with published structures to illustrate the capabilities of DRoP.

Kearney, Bradley M.↗
DOE OSTI2022

High-pressure Cr 3+ R-line luminescence of zoisite and kyanite: a probe of octahedral site distortion

Here, the Cr 3+ luminescence spectra of zoisite and kyanite, two geologically important minerals, were studied up to 40 and 20 GPa, respectively, in various pressure media. Cr 3+ substitutes into the octahedral aluminum sites in both minerals and the R-line luminescence is a particularly sensitive site-specific probe of the octahedral Al site. Unlike many previous studies where Cr 3+ luminescence was utilized, both these minerals have multiple highly distorted octahedral sites resulting in very large splitting of their R-lines, ~ 300 cm -1 in zoisite and ~ 360 cm -1 in kyanite (for reference, ruby is 29 cm -1 ). For zoisite, the R-line splitting increases as pressure increases and more than triples from its ambient value by 40 GPa, while the R-line splitting in kyanite from the M1 and M2 sites does not change when compressed in a Ne pressure medium up to 20 GPa. We do not observe evidence of any phase transitions in either zoisite or kyanite across the pressure range of these new luminescence measurements. Furthermore, we present some high-pressure luminescence results where kyanite was known to be bridged between the diamond anvils and show how these spectra illustrate the different effect of uniaxial relative to hydrostatic stress on luminescence spectra.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The Sim-SEQ Project: Comparison of Selected Flow Models for the S-3 Site

Sim-SEQ is an international initiative on model comparison for geologic carbon sequestration, with an objective to understand and, if possible, quantify model uncertainties. Model comparison efforts in Sim-SEQ are at present focusing on one specific field test site, hereafter referred to as the Sim-SEQ Study site (or S-3 site). Within Sim-SEQ, different modeling teams are developing conceptual models of CO2 injection at the S-3 site. In this paper, we select five flow models of the S-3 site and provide a qualitative comparison of their attributes and predictions. These models are based on five different simulators or modeling approaches: TOUGH2/EOS7C, STOMP-CO2e, MoReS, TOUGH2-MP/ECO2N, and VESA. In addition to model-to-model comparison, we perform a limited model-to-data comparison, and illustrate how model choices impact model predictions. We conclude the paper by making recommendations for model refinement that are likely to result in less uncertainty in model predictions.

Carbon sequestration↗
DOE OSTI2018

Methanol Oxidation to Formaldehyde Promoted at the Step Sites of Ultrathin ZnO

Adsorption and oxidation of methanol on ultrathin ZnO layers supported on Au(111) have been investigated using temperature programmed reaction spectroscopy (TPRS) and density functional theory (DFT) calculations. In the TPRS experiments, following adsorption of methanol- 18 O at T = 100 K, only molecular methanol- 18 O desorbed from the planar ZnO bilayer surface at T = 220 and 260 K, whereas a partial oxidation product, formaldehyde- 18 O (~95% selectivity), and a small amount of carbon dioxide (C 16 O 18 O) were produced at T = 580 K at the bilayer–trilayer step sites. The DFT calculations were used to identify the adsorption configurations of methanol on the planar ZnO surface and at the step sites, as well as the reaction pathways to gaseous formaldehyde. The most stable adsorption configuration corresponds to methanol molecule adsorbed at the bilayer–trilayer step sites with its C–O axis parallel to the upper terrace edge, forming a bond between its O atom and a Zn site on the lower terrace, and also a hydrogen bond between its H atom in the OH group and a lattice O anion at the upper terrace edge. Starting from the most stable adsorption configuration at the step sites, formation of gaseous formaldehyde was found to take place preferentially via a methoxy (CH 3 O(ad)) intermediate. This process follows the pathways CH 3 OH(ad) → CH 3 O(ad) + H(ad) → CH 2 O(g) + 2H(ad) and has an overall barrier of 19.0 kcal/mol. The reaction pathway to produce a lattice O-bonded formaldehyde (H 2 COOlattice(ad)), the proposed precursor leading to CO 2 , was found to be energetically less favorable with a barrier of ~38 kcal/mol. As a result, the preference to produce gaseous formaldehyde from the DFT calculations agrees well with the high selectivity toward formaldehyde observed in the TPRS experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Multi-catalytic active site biochar-based catalysts for glucose isomerized to fructose: Experiments and density functional theory study

In this study, this work provides an innovative method for preparing different isomerization catalysts by impregnating different proportions of MgCl 2 and AlCl 3 and combining different K compounds on cellulose-derived biochar, followed by pyrolysis. Results show MgO and Al(OH) 3 existing in 4 Mg- 1 Al-C catalyst can obtain better catalytic effect on glucose isomerization than the singe of Al presenting in 0 Mg- 1 Al-C catalyst. Moreover, the synergism effects of the multi-catalytic active sites such as β-, γ -Al(OH) 3 , KCl, MgO, and K 4 H 2 (CO 3 ) 3 in Mg-Al-KHCO 3 -C catalyst can further lead to an increase in glucose isomerization, compared to the 4 Mg- 1 Al-C catalyst. The X-ray diffraction results present that the value of O/Al in Mg-Al-KHCO 3 -C catalyst is as high as 13.38, which provides many unsaturated acidic catalysis sites and benefits the glucose isomerization. Simultaneously, the TPD results reveal that the main active sites (MgO, Al(OH) 3 , and K 4 H 2 (CO 3 ) 3 ) in Mg-Al-KHCO 3 -C catalyst can provide weakly acidic and basic sites and avoid strongly acidic and basic sites to excessively attack the glucose. Based on the DFT analysis, the results indicate that the MgO has a great effect on the ring-opening reaction to form acyclic glucose, while Al(OH) 3+ has a great effect on promoting acyclic glucose hydrogen transfer isomerized to form fructose. Compared to other carbon-based metal catalysts, the prepared Mg-Al-KHCO 3 -C has excellent catalytic performance, which gives a higher fructose yield (38.7%) and selectivity (87.72%) and glucose conversion (44.12%) at 100 °C in 30 min. In this study, we develop a highly efficient Mg-Al-K-biochar catalyst for glucose isomerization and provide an efficient method for cellulose valorization.

36 MATERIALS SCIENCE↗
DOE OSTI2023

LaCeO x coupled N-doped graphene/Ru single-atoms as a binary-site catalyst for efficient hydrogen evolution based on hydrogen spillover

Based on the hydrogen spillover effect, versatile binary-site catalysts are promising for the alkaline hydrogen evolution reaction (HER). In which one site can adsorb and dissociate water, while the neighboring site is favorable for liberating hydrogen. Inspired by these possibilities, oxygen vacancy (O v )-rich LaCeO x coupled N-doped graphene/Ru single-atoms (LaCeO x @NGr/Ru 1 ) was synthesized as an efficient dual-site HER catalyst. It delivered an impressive low overpotential of 22 mV at a current density of 10mAcm –2 and a slight Tafel slope of 40 mV dec –1 in an alkaline medium, outstanding the advanced Ru-based catalysts. Moreover, this promising binary-component catalyst exhibited higher mass activity and longer lasting durability than commercial Pt/C catalyst (20 wt%). Finally, experimental and theoretical investigations provided insights into the HER mechanisms of LaCeO x @NGr/Ru 1 based on three indispensable steps: water adsorption and dissociation on O v -rich LaCeO x , diffusion of generated H* species towards Ce 3+ -N-Ru 1 bridges, and hydrogen evolution on Ru 1 sites.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In-situ monitoring of atomically dispersed Pt sites supported on OMS-2 during CO 2 activation

Atomically dispersed catalysts have drawn great interest lately, as they showcase a high density of active sites, selectivity, and high turnover frequencies in oxidation chemistry due to labile oxygen activation. In contrast, the applications of these catalysts have lagged in reduction reactions due to the ambiguity caused by the sintering and restructuring of active sites. To bridge this gap, the evolution of Pt 4+ isomorphically substituted into an octahedral molecular sieve structure (OMS-2) under reductive conditions was correlatively characterized using multiple in-situ analytical techniques such as ambient pressure X-ray photoelectron spectroscopy, environmental transmission electron microscopy, and solid-state nuclear magnetic resonance. The surface dynamics of the Pt single atoms were revealed during the Reverse Water Gas Shift (RWGS) reaction, where the active sites were identified as two-coordinated platinum single atoms. Under reaction, we show nonbinding atoms adjacent to the single atoms restructured the motif of the single atoms to Pt 2+ via ion mobility of potassium, increasing the activation energy by 25.6 kJ/mol. Here, this work also highlights the potential for increased stability of the single atom sites via isomorphic substitution of the metal oxide support, since the Pt-OMS-2 catalyst retained activity for about 33 h before deactivation, after which nanoparticles were observed in TEM images. This work offers a new perspective in single atom synthesis using the metal oxide as the host for the single atom site, instead of adatoms on the surface

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Adapting a GIS-Based Multicriteria Decision Analysis Approach for Evaluating New Power Generating Sites

There is a growing need to site new power generating plants that use cleaner energy sources due to increased regulations on air and water pollution and a sociopolitical desire to develop more clean energy sources. To assist utility and energy companies as well as policy-makers in evaluating potential areas for siting new plants in the contiguous United States, a geographic information system (GIS)-based multicriteria decision analysis approach is presented in this paper. The presented approach has led to the development of the Oak Ridge Siting Analysis for power Generation Expansion (OR-SAGE) tool. The tool takes inputs such as population growth, water availability, environmental indicators, and tectonic and geological hazards to provide an in-depth analysis for siting options. To the utility and energy companies, the tool can quickly and effectively provide feedback on land suitability based on technology specific inputs. However, the tool does not replace the required detailed evaluation of candidate sites. To the policy-makers, the tool provides the ability to analyze the impacts of future energy technology while balancing competing resource use.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2011

Site-specific solvent exposure analysis of a membrane protein using unnatural amino acids and {sup 19}F nuclear magnetic resonance

Highlights: {yields} Solvent isotope shift analysis of {sup 19}F-tfmF in different H{sub 2}O/D{sub 2}O molar ratio. {yields} Correlation between solvent isotope shift of {sup 19}F-spins and solvent exposure analysis. {yields} Solvent exposure analysis of membrane proteins. -- Abstract: Membrane proteins play an essential role in cellular metabolism, transportation and signal transduction across cell membranes. The scarcity of membrane protein structures has thus far prevented a full understanding of their molecular mechanisms. Preliminary topology studies and residue solvent exposure analysis have the potential to provide valuable information on membrane proteins of unknown structure. Here, a {sup 19}F-containing unnatural amino acid (trimethylfluoro-phenylalanine, tfmF) was applied to accomplish site-specific {sup 19}F spin incorporation at different sites in diacylglycerol kinase (DAGK, an Escherichia coli membrane protein) for site-specific solvent exposure analysis. Due to isotope effect on {sup 19}F spins, a standard curve for {sup 19}F-tfmF chemical shifts was drawn for varying solvent H{sub 2}O/D{sub 2}O ratios. Further site-specific {sup 19}F solvent isotope shift analysis was conducted for DAGK to distinguish residues in water-soluble loops, interfacial areas or hydrophobic membrane regions. This site-specific solvent exposure analysis method could be applied for further topological analysis of other membrane proteins.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Pairwise comparisons of ten porcine tissues identify differential transcriptional regulation at the gene, isoform, promoter and transcription start site level

Highlights: •Transcriptome sequencing yielded 223 mill porcine RNA-seq reads, and 59,000 transcribed locations. •Establishment of unique transcription profiles for ten porcine tissues including four brain tissues. •Comparison of transcription profiles at gene, isoform, promoter and transcription start site level. •Highlights a high level of regulation of neuro-related genes at both gene, isoform, and TSS level. •Our results emphasize the pig as a valuable animal model with respect to human biological issues. -- Abstract: The transcriptome is the absolute set of transcripts in a tissue or cell at the time of sampling. In this study RNA-Seq is employed to enable the differential analysis of the transcriptome profile for ten porcine tissues in order to evaluate differences between the tissues at the gene and isoform expression level, together with an analysis of variation in transcription start sites, promoter usage, and splicing. Totally, 223 million RNA fragments were sequenced leading to the identification of 59,930 transcribed gene locations and 290,936 transcript variants using Cufflinks with similarity to approximately 13,899 annotated human genes. Pairwise analysis of tissues for differential expression at the gene level showed that the smallest differences were between tissues originating from the porcine brain. Interestingly, the relative level of differential expression at the isoform level did generally not vary between tissue contrasts. Furthermore, analysis of differential promoter usage between tissues, revealed a proportionally higher variation between cerebellum (CBE) versus frontal cortex and cerebellum versus hypothalamus (HYP) than in the remaining comparisons. In addition, the comparison of differential transcription start sites showed that the number of these sites is generally increased in comparisons including hypothalamus in contrast to other pairwise assessments. A comprehensive analysis of one of the tissue contrasts, i.e. cerebellum versus heart for differential variation at the gene, isoform, and transcription start site (TSS), and promoter level showed that several of the genes differed at all four levels. Interestingly, these genes were mainly annotated to the “electron transport chain” and neuronal differentiation, emphasizing that “tissue important” genes are regulated at several levels. Furthermore, our analysis shows that the “across tissue approach” has a promising potential when screening for possible explanations for variations, such as those observed at the gene expression levels.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Effect of the anatomical site on telomere length and pref-1 gene expression in bovine adipose tissues

Adipose tissue growth is associated with preadipocyte proliferation and differentiation. Telomere length is a biological marker for cell proliferation. Preadipocyte factor-1 (pref-1) is specifically expressed in preadipocytes and acts as a molecular gatekeeper of adipogenesis. In the present study, we investigated the fat depot-specific differences in telomere length and pref-1 gene expression in various anatomical sites (subcutaneous, intramuscular and visceral) of fattening Wagyu cattle. Visceral adipose tissue expressed higher pref-1 mRNA than did subcutaneous and intramuscular adipose tissues. The telomere length in visceral adipose tissue tended to be longer than that of subcutaneous and intramuscular adipose tissues. The telomere length of adipose tissue was not associated with adipocyte size from three anatomical sites. No significant correlation was found between the pref-1 mRNA level and the subcutaneous adipocyte size. In contrast, the pref-1 mRNA level was negatively correlated with the intramuscular and visceral adipocyte size. These results suggest that anatomical sites of adipose tissue affect the telomere length and expression pattern of the pref-1 gene in a fat depot-specific manner. - Highlights: • Visceral adipose tissue express higher pref-1 mRNA than other anatomical sites. • Telomere length in visceral adipose tissue is longer than other anatomical sites. • Telomere length of adipose tissue is not associated with adipocyte size. • Pref-1 mRNA is negatively correlated with intramuscular and visceral adipocyte size.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

In vivo and in vitro characterization of site-specific recombination of a novel serine integrase from the temperate phage EFC-1

EFC-1 integrase is a site-specific recombinase that belongs to the large family of serine recombinase. In previously study, we isolated the temperate phage EFC-1, and characterized its genomic sequence. Within its genome, Orf28 was predicted encode a 464 amino acid of a putative integrase gene. In this study, EFC-1 integrase was characterized in vitro and in vivo. In vitro assay was performed using purified His-tag fusion integrase. Also, to identify which serine is involved in the catalytic domain, we used site-directed mutagenesis and analyzed by a recombination assay in vitro. In vivo assay involved PCR and confocal microscopy in HEK293 cells, and determined the minimal lengths of attP and attB sites. According to our results, the EFC-1 integrase-mediated recombination was site-specific and unidirectional system in vitro and in vivo. Serine 21 of EFC-1 integrase plays a major role in the catalytic domain, and minimal sizes of attB and attP was defined 48 and 54 bp. Our finding may help develop a useful tool for gene therapy and gene delivery system. - Highlights: • EFC-1 integrase-mediated recombination was site-specific and unidirectional system. • Serine 21 of EFC-1 integrase plays a major role in the catalytic domain. • The functional minimal sizes of attB and attP was defined 48 and 54 bp.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Loop engineering reveals the importance of active-site-decorating loops and gating residue in substrate affinity modulation of arginine deiminase (an anti-tumor enzyme)

Highlights: • Loop engineering on the active-site-decorating loops yielded several PpADI variants with low S{sub 0.5} values. • Several amino acid positions in active-site-decorating loops essential for the substrate affinity of PpADI were identified. • High loop flexibility (especially the gating residue Arg400) is beneficial for the substrate affinity of PpADI. Protein engineering of enzyme loop regions is an effective strategy to improve enzymatic properties. Previous studies that aimed to boost the activity of PpADI (an arginine deiminase from Pseudomonas plecoglossicida) under physiological conditions yielded several significantly improved variants that harbor substitutions predominantly located in active-site-decorating loops. A multi-site saturation mutagenesis at four positions in loop 1 (37, 38, 42, and 43) and three positions in loop 4 (402, 403, and 404) was performed to elucidate the importance of these loops in modulating the substrate affinity of PpADI. The identified “best” variant (M6-L1-4) showed a decreased S{sub 0.5} (‘K{sub M}’) of 0.48 mM compared with the parent M6 (0.81 mM). Subsequently, a rational design to recombine beneficial substitutions within loops 1 and 4 yielded variant L6 with a substantially decreased S{sub 0.5} value (0.17 mM). A comprehensive simulation analysis resulted in a conclusion that high loop flexibility (especially the gating residue Arg400) is beneficial for substrate affinity due to less efficient blocking of the active site.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Enhanced PKMT-substrate recognition through non active-site interactions

Protein lysine methyltransferases (PKMTs) catalyze the methylation of lysine residues on many different cellular proteins. Despite extensive biochemical and structural studies, focusing on PKMT active site-peptide interactions, little is known regarding how PKMTs recognize globular substrates. To examine whether these enzymes recognize protein substrates through interactions that take place outside of the active site, we have measured SETD6 and SETD7 activity with both protein and peptide RelA substrate. We have utilized the MTase-Glo™ methyltransferase assay to measure the activity of SETD6 and SETD7 with the different RelA substrates and calculated the Michaelis-Menten (MM) parameters. We found an up to ∼12-fold increase in K{sub M} of the PKMTs activity with RelA peptide relative to the respective full-length protein, emphasizing the significantly higher PKMT-protein interaction affinity. Examination of SETD6 and SETD7 activity toward the same RelA substrates highlight the similarity in substrate recognition for both PKMTs. Our results show that the interaction affinity of SETD6 and SETD7 with RelA is enhanced through interactions that occur outside of the active site leading to higher catalytic efficiency and specificity. These interactions can significantly vary depending on the PKMT and the specific methylation site on RelA. Overall, our results underline that PKMTs can recognize their substrates through docking interactions that occur out of the active site-peptide region for enhancing their activity and specificity in the cellular environment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Structure of a Myeloid cell leukemia-1 (Mcl-1) inhibitor bound to drug site 3 of Human Serum Albumin

Amplification of the gene encoding Myeloid cell leukemia-1 (Mcl-1) is one of the most common genetic aberrations in human cancer and is associated with high tumor grade and poor survival. Recently, we reported on the discovery of high affinity Mcl-1 inhibitors that elicit mechanism-based cell activity. These inhibitors are lipophilic and contain an acidic functionality which is a common chemical profile for compounds that bind to albumin in plasma. Indeed, these Mcl-1 inhibitors exhibited reduced in vitro cell activity in the presence of serum. Here we describe the structure of a lead Mcl-1 inhibitor when bound to Human Serum Albumin (HSA). Unlike many acidic lipophilic compounds that bind to drug site 1 or 2, we found that this Mcl-1 inhibitor binds predominantly to drug site 3. Site 3 of HSA may be able to accommodate larger, more rigid compounds that do not fit into the smaller drug site 1 or 2. In conclusion, structural studies of molecules that bind to this third site may provide insight into how some higher molecular weight compounds bind to albumin and could be used to aid in the design of compounds with reduced albumin binding.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Stigmatellin Probes the Electrostatic Potential in the QB Site of the Photosynthetic Reaction Center

The electrostatic potential in the secondary quinone (QB) binding site of the reaction center (RC) of the photosynthetic bacterium Rhodobacter sphaeroides determines the rate and free energy change (driving force) of electron transfer to QB. It is controlled by the ionization states of residues in a strongly interacting cluster around the QB site. Reduction of the QB induces change of the ionization states of residues and binding of protons from the bulk. Stigmatellin, an inhibitor of the mitochondrial and photosynthetic respiratory chain, has been proven to be a unique voltage probe of the QB binding pocket. It binds to the QB site with high affinity, and the pK value of its phenolic group monitors the local electrostatic potential with high sensitivity. Investigations with different types of detergent as a model system of isolated RC revealed that the pK of stigmatellin was controlled overwhelmingly by electrostatic and slightly by hydrophobic interactions. Measurements showed a high pK value (>11) of stigmatellin in the QB pocket of the dark-state wild-type RC, indicating substantial negative potential. When the local electrostatics of the QB site was modulated by a single mutation, L213Asp/Ala, or double mutations, L213Asp-L212Glu/Ala-Ala (AA), the pK of stigmatellin dropped to 7.5 and 7.4, respectively, which corresponds to a >210 mV increase in the electrostatic potential relative to the wild-type RC. This significant pK drop (DpK > 3.5) decreased dramatically to (DpK > 0.75) in the RC of the compensatory mutant (AAþM44Asn/AAþM44Asp). Our results indicate that the L213Asp is the most important actor in the control of the electrostatic potential in the QB site of the dark-state wild-type RC, in good accordance with conclusions of former studies using theoretical calculations or light-induced charge recombination assay.

Gerencsér, László↗
DOE OSTI2012

Modeling of CBM production, CO2 injection, and tracer movement at a field CO2 sequestration site

Sequestration of carbon dioxide in unmineable coal seams is a potential technology mainly because of the potential for simultaneous enhanced coalbed methane production (ECBM). Several pilot tests have been performed around the globe leading to mixed results. Numerous modeling efforts have been carried out successfully to model methane production and carbon dioxide (CO{sub 2}) injection. Sensitivity analyses and history matching along with several optimization tools were used to estimate reservoir properties and to investigate reservoir performance. Geological and geophysical techniques have also been used to characterize field sequestration sites and to inspect reservoir heterogeneity. The fate and movement of injected CO{sub 2} can be determined by using several monitoring techniques. Monitoring of perfluorocarbon (PFC) tracers is one of these monitoring technologies. As a part of this monitoring technique, a small fraction of a traceable fluid is added to the injection wellhead along with the CO{sub 2} stream at different times to monitor the timing and location of the breakthrough in nearby monitoring wells or offset production wells. A reservoir modeling study was performed to simulate a pilot sequestration site located in the San Juan coal basin of northern New Mexico. Several unknown reservoir properties at the field site were estimated by modeling the coal seam as a dual porosity formation and by history matching the methane production and CO{sub 2} injection. In addition to reservoir modeling of methane production and CO{sub 2} injection, tracer injection was modeled. Tracers serve as a surrogate for determining potential leakage of CO{sub 2}. The tracer was modeled as a non-reactive gas and was injected into the reservoir as a mixture along with CO{sub 2}. Geologic and geometric details of the field site, numerical modeling details of methane production, CO{sub 2} injection, and tracer injection are presented in this paper. Moreover, the numerical predictions of the tracer arrival times were compared with the measured field data. Results show that tracer modeling is useful in investigating movement of injected CO{sub 2} into the coal seam at the field site. Also, such new modeling techniques can be utilized to determine potential leakage pathways, and to investigate reservoir anisotropy and heterogeneity.

Reservoir modeling↗
DOE OSTI2013

Evaluating the Suitability for CO 2 Storage at the FutureGen 2.0 Site, Morgan County, Illinois, USA

FutureGen 2.0 site will be the first near-zero emission power plant with fully integrated long-term storage in a deep, non-potable saline aquifer in the United States. The proposed FutureGen 2.0 CO 2 storage site is located in northeast Morgan County, Illinois, U.S.A., forty-eight kilometres from the Meredosia Energy Center where a large-scale oxy-combustion demonstration will be conducted. The demonstration will involve > 90% carbon capture, which will produce more than one million metric tons (MMT) of CO 2 per year. The CO 2 will be compressed at the power plant and transported via pipeline to the storage site. To examine CO 2 storage potential of the site, a 1,467m characterization well (FGA#1) was completed in December 2011. The target reservoir for CO 2 storage is the Mt. Simon Sandstone and Elmhurst Sandstone Member of the lower Eau Claire Formation for a combined thickness of 176 m. Confining beds of the overlying Lombard and Proviso Members (upper Eau Claire Formation) reach a thickness of 126 m. Characterization of the target injection zone and the overlying confining zone was based on wellbore data, cores, and geophysical logs, along with surface geophysical (2-D seismic profiles, magnetic and gravity), and structural data collected during the initial stage of the project . Based on this geological model, 3D simulations of CO 2 injection and redistribution were conducted using STOMP-CO 2 , a multiphase flow and transport simulator. After this characterization stage, it appears that the injection site is a suitable geologic system for CO 2 sequestration and that the injection zone is sufficient to receive up to 33 MMT of CO 2 at a rate of 1.1 MMT/yr. GHGT-11 conference

54 ENVIRONMENTAL SCIENCES↗