Preliminary Simulations of CO2 Transport in the Dolostone Formations in the Ordos Basin, China

Energy Technology Data Exchange (ETDEWEB)

Hao, Y; Wolery, T; Carroll, S

2009-04-30

This report summarizes preliminary 2-D reactive-transport simulations on the injection, storage and transport of supercritical CO{sub 2} in dolostone formations in the Ordos Basin in China. The purpose of the simulations was to evaluate the role that basin heterogeneity, permeability, CO{sub 2} flux, and geochemical reactions between the carbonate geology and the CO{sub 2} equilibrated brines have on the evolution of porosity and permeability in the storage reservoir. The 2-D simulation of CO{sub 2} injection at 10{sup 3} ton/year corresponds to CO{sub 2} injection at a rate of 3 x 10{sup 5} ton/year in a 3-D, low permeable rock. An average permeability of 10 md was used in the simulation and reflects the upper range of permeability reported for the Ordos Basin Majiagou Group. Transport and distribution of CO{sub 2} between in the gas, aqueous, and solid phases were followed during a 10-year injection phase and a 10-year post injection phase. Our results show that CO{sub 2} flux and the spatial distribution of reservoir permeability will dictate the transport of CO{sub 2} in the injection and post injection phases. The injection rate of supercritical CO{sub 2} into low permeable reservoirs may need to be adjusted to avoid over pressure and mechanical damage to the reservoir. Although it should be noted that 3-D simulations are needed to more accurately model pressure build-up in the injection phase. There is negligible change in porosity and permeability due to carbonate mineral dissolution or anhydrite precipitation because a very small amount of carbonate dissolution is required to reach equilibrium with respect these phases. Injected CO{sub 2} is stored largely in supercritical and dissolved phases. During the injection phase, CO{sub 2} is transport driven by pressure build up and CO{sub 2} buoyancy.

Simulation of CO2–water–rock interactions on geologic CO2 sequestration under geological conditions of China

International Nuclear Information System (INIS)

Wang, Tianye; Wang, Huaiyuan; Zhang, Fengjun; Xu, Tianfu

2013-01-01

Highlights: • We determined the feasibilities of geologic CO 2 sequestration in China. • We determined the formation of gibbsite suggested CO 2 can be captured by rocks. • We suggested the mechanisms of CO 2 –water–rock interactions. • We found the corrosion and dissolution of the rock increased as temperature rose. -- Abstract: The main purpose of this study focused on the feasibility of geologic CO 2 sequestration within the actual geological conditions of the first Carbon Capture and Storage (CCS) project in China. This study investigated CO 2 –water–rock interactions under simulated hydrothermal conditions via physicochemical analyses and scanning electron microscopy (SEM). Mass loss measurement and SEM showed that corrosion of feldspars, silica, and clay minerals increased with increasing temperature. Corrosion of sandstone samples in the CO 2 -containing fluid showed a positive correlation with temperature. During reaction at 70 °C, 85 °C, and 100 °C, gibbsite (an intermediate mineral product) formed on the sample surface. This demonstrated mineral capture of CO 2 and supported the feasibility of geologic CO 2 sequestration. Chemical analyses suggested a dissolution–reprecipitation mechanism underlying the CO 2 –water–rock interactions. The results of this study suggested that mineral dissolution, new mineral precipitation, and carbonic acid formation-dissociation are closely interrelated in CO 2 –water–rock interactions

Simulating the integrated summertime Δ14CO2 signature from anthropogenic emissions over Western Europe

Directory of Open Access Journals (Sweden)

D. Bozhinova

2014-07-01

Full Text Available Radiocarbon dioxide (14CO2, reported in Δ14CO2 can be used to determine the fossil fuel CO2 addition to the atmosphere, since fossil fuel CO2 no longer contains any 14C. After the release of CO2 at the source, atmospheric transport causes dilution of strong local signals into the background and detectable gradients of Δ14CO2 only remain in areas with high fossil fuel emissions. This fossil fuel signal can moreover be partially masked by the enriching effect that anthropogenic emissions of 14CO2 from the nuclear industry have on the atmospheric Δ14CO2 signature. In this paper, we investigate the regional gradients in 14CO2 over the European continent and quantify the effect of the emissions from nuclear industry. We simulate the emissions and transport of fossil fuel CO2 and nuclear 14CO2 for Western Europe using the Weather Research and Forecast model (WRF-Chem for a period covering 6 summer months in 2008. We evaluate the expected CO2 gradients and the resulting Δ14CO2 in simulated integrated air samples over this period, as well as in simulated plant samples. We find that the average gradients of fossil fuel CO2 in the lower 1200 m of the atmosphere are close to 15 ppm at a 12 km × 12 km horizontal resolution. The nuclear influence on Δ14CO2 signatures varies considerably over the domain and for large areas in France and the UK it can range from 20 to more than 500% of the influence of fossil fuel emissions. Our simulations suggest that the resulting gradients in Δ14CO2 are well captured in plant samples, but due to their time-varying uptake of CO2, their signature can be different with over 3‰ from the atmospheric samples in some regions. We conclude that the framework presented will be well-suited for the interpretation of actual air and plant 14CO2 samples.

Enhancement of farmland greenhouse gas emissions from leakage of stored CO{sub 2}: Simulation of leaked CO{sub 2} from CCS

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xueyan [Chinese Academy of Meteorological Sciences, Beijing 100-081 (China); Ma, Xin, E-mail: max@ami.ac.cn [Institute of Environment and Sustainable Development in Agriculture, Chinese Academy of Agricultural Sciences, Beijing (China); Laboratory of Agricultural Environment and Climate Change, Ministry of Agriculture, Beijing 100-081 (China); Wu, Yang [Engineering Consulting Centre, China Meteorological Administration, Beijing 100-081 (China); Li, Yue [Institute of Environment and Sustainable Development in Agriculture, Chinese Academy of Agricultural Sciences, Beijing (China); Laboratory of Agricultural Environment and Climate Change, Ministry of Agriculture, Beijing 100-081 (China)

2015-06-15

The effects of leaked CO{sub 2} on plant and soil constitute a key objective of carbon capture and storage (CCS) safety. The effects of leaked CO{sub 2} on trace soil gas (e.g., methane (CH{sub 4}) and nitrous oxide (N{sub 2}O) emissions in farmlands are not well-understood. This study simulated the effects of elevated soil CO{sub 2} on CH{sub 4} and N{sub 2}O through pot experiments. The results revealed that significant increases of CH{sub 4} and N{sub 2}O emissions were induced by the simulated CO{sub 2} leakages; the emission rates of CH{sub 4} and N{sub 2}O were substantial, reaching about 222 and 48 times than that of the control, respectively. The absolute global warming potentials (GWPs) of the additional CH{sub 4} and N{sub 2}O are considerable, but the cumulative GWPs of the additional CH{sub 4} and N{sub 2}O only accounted for 0.03% and 0.06%, respectively, of the cumulative amount of leaked CO{sub 2} under high leakage conditions. The results demonstrate that leakage from CCS projects may lead to additional greenhouse gas emissions from soil; however, in general, the amount of additional CH{sub 4} and N{sub 2}O emissions is negligible when compared with the amount of leaked CO{sub 2}. - Highlights: • Relationship between CO{sub 2} leakage and CH{sub 4} and N{sub 2}O emissions was examined. • Geologically stored CO{sub 2} leaking into surface soil enhances CH{sub 4} and N{sub 2}O emissions. • GWP of additional CH{sub 4} and N{sub 2}O is negligible compared with amount of leaked CO{sub 2}. • Significant increase of CH{sub 4} and N{sub 2}O emissions from soil could indicate CCS leakage.

An ensemble approach to simulate CO2 emissions from natural fires

Science.gov (United States)

Eliseev, A. V.; Mokhov, I. I.; Chernokulsky, A. V.

2014-06-01

This paper presents ensemble simulations with the global climate model developed at the A. M. Obukhov Institute of Atmospheric Physics, Russian Academy of Sciences (IAP RAS CM). These simulations are forced by historical reconstructions of concentrations of well-mixed greenhouse gases (CO2, CH4, and N2O), sulfate aerosols (both in the troposphere and stratosphere), extent of crops and pastures, and total solar irradiance for AD 850-2005 (hereafter all years are taken as being AD) and by the Representative Concentration Pathway (RCP) scenarios for the same forcing agents until the year 2300. Our model implements GlobFIRM (Global FIRe Model) as a scheme for calculating characteristics of natural fires. Comparing to the original GlobFIRM model, in our implementation, the scheme is extended by a module accounting for CO2 release from soil during fires. The novel approach of our paper is to simulate natural fires in an ensemble fashion. Different ensemble members in the present paper are constructed by varying the values of parameters of the natural fires module. These members are constrained by the GFED-3.1 data set for the burnt area and CO2 release from fires and further subjected to Bayesian averaging. Our simulations are the first coupled model assessment of future changes in gross characteristics of natural fires. In our model, the present-day (1998-2011) global area burnt due to natural fires is (2.1 ± 0.4) × 106 km2 yr-1 (ensemble mean and intra-ensemble standard deviation are presented), and the respective CO2 emissions to the atmosphere are (1.4 ± 0.2) Pg C yr-1. The latter value is in agreement with the corresponding GFED estimates. The area burnt by natural fires is generally larger than the GFED estimates except in boreal Eurasia, where it is realistic, and in Australia, where it is smaller than these estimates. Regionally, the modelled CO2 emissions are larger (smaller) than the GFED estimates in Europe (in the tropics and north-eastern Eurasia). From

Numerical simulation of CO2 leakage from a geologic disposal reservoir, including transitions from super- to sub-critical conditions, and boiling of liquid of CO2

International Nuclear Information System (INIS)

Pruess, Karsten

2003-01-01

The critical point of CO 2 is at temperature and pressure conditions of T crit = 31.04 C, P crit = 73.82 bar. At lower (subcritical) temperatures and/or pressures, CO 2 can exist in two different phase states, a liquid and a gaseous state, as well as in two-phase mixtures of these states. Disposal of CO 2 into brine formations would be made at supercritical pressures. However, CO 2 escaping from the storage reservoir may migrate upwards towards regions with lower temperatures and pressures, where CO 2 would be in subcritical conditions. An assessment of the fate of leaking CO 2 requires a capability to model not only supercritical but also subcritical CO 2 , as well as phase changes between liquid and gaseous CO 2 in sub-critical conditions. We have developed a methodology for numerically simulating the behavior of water-CO 2 mixtures in permeable media under conditions that may include liquid, gaseous, and supercritical CO 2 . This has been applied to simulations of leakage from a deep storage reservoir in which a rising CO 2 plume undergoes transitions from supercritical to subcritical conditions. We find strong cooling effects when liquid CO 2 rises to elevations where it begins to boil and evolve a gaseous CO 2 phase. A three-phase zone forms (aqueous - liquid - gas), which over time becomes several hundred meters thick as decreasing temperatures permit liquid CO 2 to advance to shallower elevations. Fluid mobilities are reduced in the three-phase region from phase interference effects. This impedes CO 2 upflow, causes the plume to spread out laterally, and gives rise to dispersed CO 2 discharge at the land surface. Our simulation suggests that temperatures along a CO 2 leakage path may decline to levels low enough so that solid water ice and CO 2 hydrate phases may be formed

Simulated anthropogenic CO2 storage and acidification of the Mediterranean Sea

Directory of Open Access Journals (Sweden)

J. Palmiéri

2015-02-01

Full Text Available Constraints on the Mediterranean Sea's storage of anthropogenic CO2 are limited, coming only from data-based approaches that disagree by more than a factor of two. Here we simulate this marginal sea's anthropogenic carbon storage by applying a perturbation approach in a high-resolution regional model. Our model simulates that, between 1800 and 2001, basin-wide CO2 storage by the Mediterranean Sea has increased by 1.0 Pg C, a lower limit based on the model's weak deep-water ventilation, as revealed by evaluation with CFC-12. Furthermore, by testing a data-based approach (transit time distribution in our model, comparing simulated anthropogenic CO2 to values computed from simulated CFC-12 and physical variables, we conclude that the associated basin-wide storage of 1.7 Pg, published previously, must be an upper bound. Out of the total simulated storage of 1.0 Pg C, 75% comes from the air–sea flux into the Mediterranean Sea and 25% comes from net transport from the Atlantic across the Strait of Gibraltar. Sensitivity tests indicate that the Mediterranean Sea's higher total alkalinity, relative to the global-ocean mean, enhances the Mediterranean's total inventory of anthropogenic carbon by 10%. Yet the corresponding average anthropogenic change in surface pH does not differ significantly from the global-ocean average, despite higher total alkalinity. In Mediterranean deep waters, the pH change is estimated to be between −0.005 and −0.06 pH units.

An approach to speed up simulation time of WAG-CO{sub 2} process; Uma abordagem para reducao do tempo de simulacao do processo WAG-CO{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Ligero, Eliana Luci [Centro de Estudos de Petroleo (CEPETRO/UNICAMP), SP (Brazil); Schiozer, Denis Jose [Universidade Estadual de Campinas (DEP/FEM/UNICAMP), SP (Brazil). Fac. de Engenharia Mecanica. Dept. de Engenharia de Petroleo

2012-07-01

The use of CO{sub 2} in EOR processes is an attractive alternative to increase oil recovery and, at the same time, to avoid the emission of CO{sub 2} into the atmosphere. The possibility of CO{sub 2} injections is not limited to depleted reservoirs or to reservoirs after waterflooding, but also to reservoirs in the initial phase of their lives. A possible manner to inject CO{sub 2} is through the WAG process that combines the advantages of the two injection processes. The rigorous simulation of the WAG process is executed by a compositional formulation instead the simplified Black-Oil formulation. The compositional formulation requires more computational time to run a simulation model. Also, the procedure to shut-in and shut-off the injector wells alternately, to change the injection fluid, will once again increase the computational time of the WAG process. For this reason, a numerical approach was investigated in order to reduce this computational time. In this approach, called Pseudo WAG, water and CO{sub 2} are simultaneously injected into the simulation model, maintaining the same quantity of injection fluid as in the WAG process. The possibility of the Pseudo WAG to adequately represent the physical phenomena resulting from WAG-CO{sub 2} was investigated using a commercial and compositional simulator. The simulation runs executed for light oil with dissolved CO{sub 2} indicated that the WAG-CO{sub 2} process was effective for oil recovery. For the studied cases, the Pseudo WAG was capable of adequately representing the WAG-CO{sub 2} process, thus validating the proposed approach, providing a significant reduction in the computational time.(author)

LABORATORY EXPERIMENTS TO SIMULATE CO2 OCEAN DISPOSAL

Energy Technology Data Exchange (ETDEWEB)

Stephen M. Masutani

1999-12-31

This Final Technical Report summarizes the technical accomplishments of an investigation entitled ''Laboratory Experiments to Simulate CO{sub 2} Ocean Disposal'', funded by the U.S. Department of Energy's University Coal Research Program. This investigation responds to the possibility that restrictions on greenhouse gas emissions may be imposed in the future to comply with the Framework Convention on Climate Change. The primary objective of the investigation was to obtain experimental data that can be applied to assess the technical feasibility and environmental impacts of oceanic containment strategies to limit release of carbon dioxide (CO{sub 2}) from coal and other fossil fuel combustion systems into the atmosphere. A number of critical technical uncertainties of ocean disposal of CO{sub 2} were addressed by performing laboratory experiments on liquid CO{sub 2} jet break-up into a dispersed droplet phase, and hydrate formation, under deep ocean conditions. Major accomplishments of this study included: (1) five jet instability regimes were identified that occur in sequence as liquid CO{sub 2} jet disintegration progresses from laminar instability to turbulent atomization; (2) linear regression to the data yielded relationships for the boundaries between the five instability regimes in dimensionless Ohnesorge Number, Oh, and jet Reynolds Number, Re, space; (3) droplet size spectra was measured over the full range of instabilities; (4) characteristic droplet diameters decrease steadily with increasing jet velocity (and increasing Weber Number), attaining an asymptotic value in instability regime 5 (full atomization); and (5) pre-breakup hydrate formation appears to affect the size distribution of the droplet phase primary by changing the effective geometry of the jet.

Numerical Simulations for Enhanced Methane Recovery from Gas Hydrate Accumulations by Utilizing CO2 Sequestration

Science.gov (United States)

Sridhara, Prathyusha

In 2013, the International Energy Outlook (EIA, 2013) projected that global energy demand will grow by 56% between 2010 and 2040. Despite strong growth in renewable energy supplies, much of this growth is expected to be met by fossil fuels. Concerns ranging from greenhouse gas emissions and energy security are spawning new interests for other sources of energy including renewable and unconventional fossil fuel such as shale gas and oil as well as gas hydrates. The production methods as well as long-term reservoir behavior of gas hydrate deposits have been under extensive investigation. Reservoir simulators can be used to predict the production potentials of hydrate formations and to determine which technique results in enhanced gas recovery. In this work, a new simulation tool, Mix3HydrateResSim (Mix3HRS), which accounts for complex thermodynamics of multi-component hydrate phase comprised of varying hydrate solid crystal structure, is used to perform the CO2-assisted production technique simulations from CH4 hydrate accumulations. The simulator is one among very few reservoir simulators which can simulate the process of CH4 substitution by CO2 (and N2 ) in the hydrate lattice. Natural gas hydrate deposits around the globe are categorized into three different classes based on the characteristics of the geological sediments present in contact with the hydrate bearing deposits. Amongst these, the Class 2 hydrate accumulations predominantly confirmed in the permafrost and along seashore, are characterized by a mobile aqueous phase underneath a hydrate bearing sediment. The exploitation of such gas hydrate deposits results in release of large amounts of water due to the presence of permeable water-saturated sediments encompassing the hydrate deposits, thus lowering the produced gas rates. In this study, a suite of numerical simulation scenarios with varied complexity are considered which aimed at understanding the underlying changes in physical, thermodynamic and

Simulation of spring wheat responses to elevated CO2 and temperature by using CERES-wheat crop model

Directory of Open Access Journals (Sweden)

H. LAURILA

2008-12-01

Full Text Available The CERES-wheat crop simulation model was used to estimate the changes in phenological development and yield production of spring wheat (Triticum aestivum L., cv. Polkka under different temperature and CO2 growing conditions. The effects of elevated temperature (3-4°C and CO2 concentration (700 ppm as expected for Finland in 2100 were simulated. The model was calibrated for long-day growing conditions in Finland. The CERES-wheat genetic coefficients for cv. Polkka were calibrated by using the MTT Agrifood Research Finland (MTT official variety trial data (1985-1990. Crop phenological development and yield measurements from open-top chamber experiments with ambient and elevated temperature and CO2 treatments were used to validate the model. Simulated mean grain yield under ambient temperature and CO2 conditions was 6.16 t ha-1 for potential growth (4.49 t ha-1 non-potential and 5.47 t ha-1 for the observed average yield (1992-1994 in ambient open-top chamber conditions. The simulated potential grain yield increased under elevated CO2 (700 ppm to 142% (167% non-potential from the simulated reference yield (100%, ambient temperature and CO2 350 ppm. Simulations for current sowing date and elevated temperature (3°C indicate accelerated anthesis and full maturity. According to the model estimations, potential yield decreased on average to 80.4% (76.8% non-potential due to temperature increase from the simulated reference. When modelling the concurrent elevated temperature and CO2 interaction, the increase in grain yield due to elevated CO2 was reduced by the elevated temperature. The combined CO2 and temperature effect increased the grain yield to 106% for potential growth (122% non-potential compared to the reference. Simulating the effects of earlier sowing, the potential grain yield increased under elevated temperature and CO2 conditions to 178% (15 days earlier sowing from 15 May, 700 ppm CO2, 3°C from the reference. Simulation results suggest

Numerical Simulation of Natural Convection in Heterogeneous Porous media for CO2 Geological Storage

NARCIS (Netherlands)

Ranganathan, P.; Farajzadeh, R.; Bruining, J.; Zitha, P.L.J.

2012-01-01

We report a modeling and numerical simulation study of density-driven natural convection during geological CO2 storage in heterogeneous formations. We consider an aquifer or depleted oilfield overlain by gaseous CO2, where the water density increases due to CO2 dissolution. The heterogeneity of the

Decontamination of solid matrices using supercritical CO{sub 2}: study of contaminant-additives-CO{sub 2}; Decontamination de matrices organiques solides par CO{sub 2} supercritique: etude des interactions contaminant-additifs-CO{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Galy, J

2006-11-15

This work deals with the decontamination of solid matrices by supercritical CO{sub 2} and more particularly with the study of the interactions between the surfactants and the CO{sub 2} in one part, and with the interactions between the contaminant and the surfactants in another part. The first part of this study has revealed the different interactions between the Pluronics molecules and the supercritical CO{sub 2}. The diagrams graphs have shown that the pluronics (PE 6100, PE 8100 and PE 10100) present a solubility in the supercritical CO{sub 2} low but sufficient (0.1% m/m at 25 MPa and 313 K) for the studied application: the treatment of weak quantities of cerium oxide (or plutonium). An empirical approach based on the evolutions of the slops value and of the origin ordinates of the PT diagrams has been carried out to simulate the phase diagrams PT of the Pluronics. A modeling based on the state equations 'SAFT' (Statistical Associating Fluid Theory) has been studied in order to confirm the experimental results of the disorder points and to understand the role of the different blocks 'PEO' and 'PPO' in the behaviour of Pluronics; this modeling confirms the evolution of the slopes value with the 'CO{sub 2}-phily' of the system. The measure of the surface tension in terms of the Pluronics concentration (PE 6100, 81000 and 10100) has shown different behaviours. For the PE 6100, the surface tension decreases when the surfactant concentration increases (at constant pressure and temperature); on the other hand, for the PE 8100 a slop rupture appears and corresponds to the saturation of the interface water/CO{sub 2} and allows then to determine the Interface Saturation Concentration (ISC). The ISC value (at constant pressure and temperature) increases with an increase of the 'CO{sub 2}-phily'). The model hydrophilous medium being an approximation, it has been replaced by a solid polar phase of CeO{sub 2}. A parallel has

Simulation of Transcritical CO2 Refrigeration System with Booster Hot Gas Bypass in Tropical Climate

Science.gov (United States)

Santosa, I. D. M. C.; Sudirman; Waisnawa, IGNS; Sunu, PW; Temaja, IW

2018-01-01

A Simulation computer becomes significant important for performance analysis since there is high cost and time allocation to build an experimental rig, especially for CO2 refrigeration system. Besides, to modify the rig also need additional cos and time. One of computer program simulation that is very eligible to refrigeration system is Engineering Equation System (EES). In term of CO2 refrigeration system, environmental issues becomes priority on the refrigeration system development since the Carbon dioxide (CO2) is natural and clean refrigerant. This study aims is to analysis the EES simulation effectiveness to perform CO2 transcritical refrigeration system with booster hot gas bypass in high outdoor temperature. The research was carried out by theoretical study and numerical analysis of the refrigeration system using the EES program. Data input and simulation validation were obtained from experimental and secondary data. The result showed that the coefficient of performance (COP) decreased gradually with the outdoor temperature variation increasing. The results show the program can calculate the performance of the refrigeration system with quick running time and accurate. So, it will be significant important for the preliminary reference to improve the CO2 refrigeration system design for the hot climate temperature.

Molecular simulation of the thermophysical properties and phase behaviour of impure CO2 relevant to CCS.

Science.gov (United States)

Cresswell, Alexander J; Wheatley, Richard J; Wilkinson, Richard D; Graham, Richard S

2016-10-20

Impurities from the CCS chain can greatly influence the physical properties of CO 2 . This has important design, safety and cost implications for the compression, transport and storage of CO 2 . There is an urgent need to understand and predict the properties of impure CO 2 to assist with CCS implementation. However, CCS presents demanding modelling requirements. A suitable model must both accurately and robustly predict CO 2 phase behaviour over a wide range of temperatures and pressures, and maintain that predictive power for CO 2 mixtures with numerous, mutually interacting chemical species. A promising technique to address this task is molecular simulation. It offers a molecular approach, with foundations in firmly established physical principles, along with the potential to predict the wide range of physical properties required for CCS. The quality of predictions from molecular simulation depends on accurate force-fields to describe the interactions between CO 2 and other molecules. Unfortunately, there is currently no universally applicable method to obtain force-fields suitable for molecular simulation. In this paper we present two methods of obtaining force-fields: the first being semi-empirical and the second using ab initio quantum-chemical calculations. In the first approach we optimise the impurity force-field against measurements of the phase and pressure-volume behaviour of CO 2 binary mixtures with N 2 , O 2 , Ar and H 2 . A gradient-free optimiser allows us to use the simulation itself as the underlying model. This leads to accurate and robust predictions under conditions relevant to CCS. In the second approach we use quantum-chemical calculations to produce ab initio evaluations of the interactions between CO 2 and relevant impurities, taking N 2 as an exemplar. We use a modest number of these calculations to train a machine-learning algorithm, known as a Gaussian process, to describe these data. The resulting model is then able to accurately

CO2 and the hydrologic cycle: Simulation of two Texas river basins

International Nuclear Information System (INIS)

King, K.W.; Srinivasan, R.; Arnold, J.G.; Williams, J.R.

1994-01-01

Increasing concentrations of CO 2 , in the atmosphere have been speculated to have a major effect on water supplies as well as other ecological characteristics. SWAT (Soil Water Assessment Tool) is a river basin scale hydrologic model that was modified to simulate the impact of CO 2 concentration on ET and biomass production. The model was utilized to analyze the impact of global climate change on two contrasting Texas basins. Climatic changes included doubling of CO 2 concentration from 330 ppm to 660 ppm and varying temperatures 0, ±2, and ±4 C from present values. Potential impacts of six hydrologic parameters including ET, potential ET, water yield, water stress, soil water, and biomass were simulated. CO 2 doubling had a more pronounced effect than did temperature variances. When temperature alone was varied, water yield at the outlet of the basins ranged from -4.4% to 6.5% for basin 1202 and from 2.9% to 26.7% for basin 1208. But, when coupled with an elevated CO 2 concentration, water yields increased in the range of 13.1% to 24.5% for basin 1202 and 5.6% to 33.7% for basin 1208. Rising CO 2 levels reduced ET for both basins, representing an enhanced water use efficiency. Seasonal fluctuations of soil water were a result of different growing periods and are evident from water stress encountered by the plant. With enriched CO 2 levels, increases in biomass production ranged from 6.9% to 47.4% and from 14.5 % to 31.4% for basins 1202 and 1208, respectively. 42 refs., 10 figs., 2 tabs

The global warming game - simulations of a CO2 reduction agreement

International Nuclear Information System (INIS)

Fankhauser, S.; Kverndokk, S.

1992-06-01

The paper analyses incentives for and the benefits of a possible international cooperation to reduce CO-2-emissions. The negotiations are modeled as a (static) reciprocal-externality-game in CO 2 -emissions between five world regions. CO 2 -emissions affect the players in two ways: First, each country's income depends (via energy inputs) on the amount of CO 2 emitted. On the other hand, emissions may cause future damage due to climate change. Without cooperation, each player maximizes its net benefits in setting marginal income equal to its marginal damage cost (Nash equilibrium). Under full cooperation marginal income equals the sum of the marginal damages (social optimum). The paper presents simulations of these two equilibria. Compared to the situation where no attention is paid to the greenhouse effect (the business as usual scenario), emission reductions under the Nash equilibrium can be interpreted as incentives for unilateral actions. According to the simulation results, this can only be expected from OECD countries. The results also imply that a socially optimal treaty, while clearly beneficial for the world in its entirety, may only be achieved if side payments are offered to at least China and the former Soviet Union, and probably the USA. The optimal global emission reductions in this study are on average lower than the reductions recommended by international conferences. 34 refs., 2 figs., 9 tabs

Atomistic simulation of CO 2 solubility in poly(ethylene oxide) oligomers

KAUST Repository

Hong, Bingbing; Panagiotopoulos, Athanassios Z.

2013-01-01

We have performed atomistic molecular dynamics simulations coupled with thermodynamic integration to obtain the excess chemical potential and pressure-composition phase diagrams for CO2 in poly(ethylene oxide) oligomers. Poly(ethylene oxide

CO2 capture using aqueous ammonia: kinetic study and process simulation

DEFF Research Database (Denmark)

Darde, Victor Camille Alfred; van Well, Willy J.M.; Stenby, Erling Halfdan

2011-01-01

to 0.6. The results were compared with those found for 30 wt% mono-ethanolamine (MEA) solutions.The capture process was simulated successfully using the simulator Aspen Plus coupled with the extended UNIQUAC thermodynamic model available for the NH3–CO2–H2O system. For this purpose, a user model......Carbon dioxide capture using aqueous ammonia is a post-combustion technology that has shown a good potential. Therefore this process is studied by measuring the rate of absorption of carbon dioxide by aqueous ammonia and by performing process simulation. The rate of absorption of carbon dioxide...

Simulation of atmospheric CO2 over Europe and western Siberia using the regional scale model REMO

International Nuclear Information System (INIS)

Chevillard, A.; Ciais, P.; Lafont, S.

2002-01-01

The spatial distribution and the temporal variability of atmospheric CO 2 over Europe and western Siberia are investigated using the regional atmospheric model, REMO. The model, of typical horizontal resolution 50 km, is part of a nested modelling framework that has been established as a concerted action during the EUROSIBERIAN CARBONFLUX project. In REMO, the transport of CO 2 is simulated together with climate variables, which offers the possibility of calculating at each time step the land atmosphere CO 2 fluxes as driven by the modelled meteorology. The uptake of CO 2 by photosynthesis is calculated using a light use efficiency formulation, where the absorbed photosynthetically active solar radiation is inferred from satellite measurements. The release of CO 2 from plant and soil respiration is driven by the simulated climate and assumed to be in equilibrium with photosynthesis over the course of one year. Fossil CO 2 emissions and air-sea fluxes within the model domain are prescribed, whereas the influence of sources outside the model domain is computed from as a boundary condition CO 2 fields determined a global transport model. The modelling results are compared against pointwise eddy covariance fluxes, and against atmospheric CO 2 records. We show that a necessary condition to simulate realistically the variability of atmospheric CO 2 over continental Europe is to account for the diurnal cycle of biospheric exchange. Overall, for the study period of July 1998, REMO realistically simulates the short-term variability of fluxes and of atmospheric mixing ratios. However, the mean CO 2 gradients from western Europe to western Siberia are not correctly reproduced. This latter deficiency points out the key role of boundary conditions in a limited-area model, as well as the need for using more realistic geographic mean patterns of biospheric carbon fluxes

Zero-point energy conservation in classical trajectory simulations: Application to H2CO

Science.gov (United States)

Lee, Kin Long Kelvin; Quinn, Mitchell S.; Kolmann, Stephen J.; Kable, Scott H.; Jordan, Meredith J. T.

2018-05-01

A new approach for preventing zero-point energy (ZPE) violation in quasi-classical trajectory (QCT) simulations is presented and applied to H2CO "roaming" reactions. Zero-point energy may be problematic in roaming reactions because they occur at or near bond dissociation thresholds and these channels may be incorrectly open or closed depending on if, or how, ZPE has been treated. Here we run QCT simulations on a "ZPE-corrected" potential energy surface defined as the sum of the molecular potential energy surface (PES) and the global harmonic ZPE surface. Five different harmonic ZPE estimates are examined with four, on average, giving values within 4 kJ/mol—chemical accuracy—for H2CO. The local harmonic ZPE, at arbitrary molecular configurations, is subsequently defined in terms of "projected" Cartesian coordinates and a global ZPE "surface" is constructed using Shepard interpolation. This, combined with a second-order modified Shepard interpolated PES, V, allows us to construct a proof-of-concept ZPE-corrected PES for H2CO, Veff, at no additional computational cost to the PES itself. Both V and Veff are used to model product state distributions from the H + HCO → H2 + CO abstraction reaction, which are shown to reproduce the literature roaming product state distributions. Our ZPE-corrected PES allows all trajectories to be analysed, whereas, in previous simulations, a significant proportion was discarded because of ZPE violation. We find ZPE has little effect on product rotational distributions, validating previous QCT simulations. Running trajectories on V, however, shifts the product kinetic energy release to higher energy than on Veff and classical simulations of kinetic energy release should therefore be viewed with caution.

SIMULATION FRAMEWORK FOR REGIONAL GEOLOGIC CO{sub 2} STORAGE ALONG ARCHES PROVINCE OF MIDWESTERN UNITED STATES

Energy Technology Data Exchange (ETDEWEB)

Sminchak, Joel

2012-09-30

This report presents final technical results for the project Simulation Framework for Regional Geologic CO{sub 2} Storage Infrastructure along Arches Province of the Midwest United States. The Arches Simulation project was a three year effort designed to develop a simulation framework for regional geologic carbon dioxide (CO{sub 2}) storage infrastructure along the Arches Province through development of a geologic model and advanced reservoir simulations of large-scale CO{sub 2} storage. The project included five major technical tasks: (1) compilation of geologic, hydraulic and injection data on Mount Simon, (2) development of model framework and parameters, (3) preliminary variable density flow simulations, (4) multi-phase model runs of regional storage scenarios, and (5) implications for regional storage feasibility. The Arches Province is an informal region in northeastern Indiana, northern Kentucky, western Ohio, and southern Michigan where sedimentary rock formations form broad arch and platform structures. In the province, the Mount Simon sandstone is an appealing deep saline formation for CO{sub 2} storage because of the intersection of reservoir thickness and permeability. Many CO{sub 2} sources are located in proximity to the Arches Province, and the area is adjacent to coal fired power plants along the Ohio River Valley corridor. Geophysical well logs, rock samples, drilling logs, and geotechnical tests were evaluated for a 500,000 km{sup 2} study area centered on the Arches Province. Hydraulic parameters and historical operational information was also compiled from Mount Simon wastewater injection wells in the region. This information was integrated into a geocellular model that depicts the parameters and conditions in a numerical array. The geologic and hydraulic data were integrated into a three-dimensional grid of porosity and permeability, which are key parameters regarding fluid flow and pressure buildup due to CO{sub 2} injection. Permeability data

Simulating soil N2O emissions and heterotrophic CO2 respiration in arabe systems using FASSET and MoBiLE-DNDC

DEFF Research Database (Denmark)

Chirinda, Ngonidzashe; Kracher, Daniele; Lægdsmand, Mette

2011-01-01

Modelling of soil emissions of nitrous oxide (N2O) and carbon dioxide (CO2) is complicated by complex interactions between processes and factors influencing their production, consumption and transport. In this study N2O emissions and heterotrophic CO2 respiration were simulated from soils under w...... mineral nitrogen, which seemed to originate from deficiencies in simulating degradation of soil organic matter, incorporated residues of catch crops and organic fertilizers. To improve the performance of the models, organic matter decomposition parameters need to be revised.......Modelling of soil emissions of nitrous oxide (N2O) and carbon dioxide (CO2) is complicated by complex interactions between processes and factors influencing their production, consumption and transport. In this study N2O emissions and heterotrophic CO2 respiration were simulated from soils under...... winter wheat grown in three different organic and one inorganic fertilizer-based cropping system using two different models, i.e., MoBiLE-DNDC and FASSET. The two models were generally capable of simulating most seasonal trends of measured soil heterotrophic CO2 respiration and N2O emissions. Annual soil...

Lithofacies and associated reservoir properties co-simulations constraint by seismic data; Cosimulations de lithofacies et de proprietes reservoirs associees contraintes par les donnees sismiques

Energy Technology Data Exchange (ETDEWEB)

Fichtl, P.

1998-01-19

Integration of data different sources and nature leads to more accurate reservoir models, useful for controlling fluid and assessing final uncertainties. In this frame, this thesis presents a new technique for co-simulating in 3D two high resolution properties - one categorical, one continuous - conditionally to well information and under the constraint of seismic data. This technique could be applied to simulate lithofacies and related reservoir properties like acoustic impedances or porosities. The proposed algorithm combines a non-parametric approach for the categorical variable and a parametric approach for the continuous variable through a sequential co-simulation. The co-simulation process is divided in two steps: in the first step, the lithofacies is co-simulated with the seismic information by a sequential indicator co-simulation with co-kriging and, in the second step, the reservoir property of interest is simulated from the previously co-simulated lithofacies using sequential Gaussian (co- )simulation or P-field simulation. A validation study on a synthetic but realistic model shows that this technique provides alternative models of lithofacies and associated high resolution acoustic impedances consistent with the seismic data. The seismic information constraining the co-simulations contributes to reduce the uncertainties for the lithofacies distribution at the reservoir level. In some case, a Markov co-regionalization model can be used for simplifying the inference and modelling of the cross-covariances; finally, the co-simulation algorithm was applied to a 3D real case study with objective the joint numerical modelling of lithofacies and porosity in a fluvial channel reservoir. (author) 88 refs.

Atomistic simulation of CO 2 solubility in poly(ethylene oxide) oligomers

KAUST Repository

Hong, Bingbing

2013-10-02

We have performed atomistic molecular dynamics simulations coupled with thermodynamic integration to obtain the excess chemical potential and pressure-composition phase diagrams for CO2 in poly(ethylene oxide) oligomers. Poly(ethylene oxide) dimethyl ether, CH3O(CH 2CH2O)nCH3 (PEO for short) is a widely applied physical solvent that forms the major organic constituent of a class of novel nanoparticle-based absorbents. Good predictions were obtained for pressure-composition-density relations for CO2 + PEO oligomers (2 ≤ n ≤ 12), using the Potoff force field for PEO [J. Chem. Phys. 136, 044514 (2012)] together with the TraPPE model for CO2 [AIChE J. 47, 1676 (2001)]. Water effects on Henrys constant of CO2 in PEO have also been investigated. Addition of modest amounts of water in PEO produces a relatively small increase in Henrys constant. Dependence of the calculated Henrys constant on the weight percentage of water falls on a temperature-dependent master curve, irrespective of PEO chain length. © 2013 Taylor & Francis.

Molecular Dynamics Simulations on the solvation and interfacial behaviour of hydrophobic species. Applications to the TATB hypothesis and to the liquid/liquid extraction of cations to supercritical CO{sub 2}; Simulations par dynamique moleculaire de la solvatation et du comportement interfacial d'especes hydrophobes: application a l'hypothese TATB et a l'extraction liquide/liquide de cations par le CO{sub 2} supercritique

Energy Technology Data Exchange (ETDEWEB)

Schurhammer, R

2001-12-15

We report molecular dynamics studies on the solvation of charged hydrophobic molecules in pure liquids and at liquid / liquid interfaces. The first part of the thesis deals with the TATB hypothesis according to which the As{phi}{sub 4}{sup +} (TA{sup +}) and B{phi}{sub 4}{sup -} (TB{sup -}) ions have the same free energy of solvation in any solvent. The two ions are found to be solvated differently in pure liquids (water, chloroform, acetonitrile) as at a chloroform / water interface. These results are confirmed by free energy calculations and by simulations on iso-volume spherical S{sup +} and S{sup -} ions, which perfectly meet the TATB criteria. The many methodological tests performed show the importance of (i) the corrected treatment of 'long range interactions' (ii) the precise repartition of atomic charges (iii) the solvent models, especially for water, on the + / - charge discrimination by solvent. In the second part, in relation to the liquid / liquid extraction of cations from water to supercritical CO{sub 2}, we report the behaviour of ions (Cs{sup +}, UO{sub 2}{sup 2+}, Eu{sup 3+}), of un-complexed extractants molecules (tri-n-butylphosphate, calixarene), of their complexes with the cations and nitric acid at a preformed chloroform / water interface and during de-mixing simulations which started from a perfectly mixed CO{sub 2} / water solutions. These studies demonstrate the importance of interfacial phenomena, of simulation conditions and acid and extractant concentrations, in assisted ion extraction to supercritical CO{sub 2}. (author)

The global warming game - simulations of a CO[sub 2] reduction agreement

Energy Technology Data Exchange (ETDEWEB)

Fankhauser, S [Centre for Social and Economic Research on the Global Environment, London (United Kingdom); Kverndokk, S [Stiftelsen for Samfunns- og Naeringslivsforskning, Oslo (Norway)

1992-06-01

The paper analyses incentives for and the benefits of a possible international cooperation to reduce CO-2-emissions. The negotiations are modeled as a (static) reciprocal-externality-game in CO[sub 2]-emissions between five world regions. CO[sub 2]-emissions affect the players in two ways: First, each country's income depends (via energy inputs) on the amount of CO[sub 2] emitted. On the other hand, emissions may cause future damage due to climate change. Without cooperation, each player maximizes its net benefits in setting marginal income equal to its marginal damage cost (Nash equilibrium). Under full cooperation marginal income equals the sum of the marginal damages (social optimum). The paper presents simulations of these two equilibria. Compared to the situation where no attention is paid to the greenhouse effect (the business as usual scenario), emission reductions under the Nash equilibrium can be interpreted as incentives for unilateral actions. According to the simulation results, this can only be expected from OECD countries. The results also imply that a socially optimal treaty, while clearly beneficial for the world in its entirety, may only be achieved if side payments are offered to at least China and the former Soviet Union, and probably the USA. The optimal global emission reductions in this study are on average lower than the reductions recommended by international conferences. 34 refs., 2 figs., 9 tabs.

Modeling and Simulation of Nanoparticle Transport in Multiphase Flows in Porous Media: CO2 Sequestration

KAUST Repository

El-Amin, Mohamed

2012-09-03

Geological storage of anthropogenic CO2 emissions in deep saline aquifers has recently received tremendous attention in the scientific literature. Injected CO2 plume buoyantly accumulates at the top part of the deep aquifer under a sealing cap rock, and some concern that the high-pressure CO2 could breach the seal rock. However, CO2 will diffuse into the brine underneath and generate a slightly denser fluid that may induce instability and convective mixing. Onset times of instability and convective mixing performance depend on the physical properties of the rock and fluids, such as permeability and density contrast. The novel idea is to adding nanoparticles to the injected CO2 to increase density contrast between the CO2-rich brine and the underlying resident brine and, consequently, decrease onset time of instability and increase convective mixing. As far as it goes, only few works address the issues related to mathematical and numerical modeling aspects of the nanoparticles transport phenomena in CO2 storages. In the current work, we will present mathematical models to describe the nanoparticles transport carried by injected CO2 in porous media. Buoyancy and capillary forces as well as Brownian diffusion are important to be considered in the model. IMplicit Pressure Explicit Saturation-Concentration (IMPESC) scheme is used and a numerical simulator is developed to simulate the nanoparticles transport in CO2 storages.

Numerical simulation of CO2 geological storage in saline aquifers – case study of Utsira formation

Energy Technology Data Exchange (ETDEWEB)

Zhang, Zheming; Agarwal, Ramesh K. [Department of Mechanical Engineering and Materials Science, Washington University, St. Louis, MO 63130 (United States)

2013-07-01

CO2 geological storage (CGS) is one of the most promising technologies to address the issue of excessive anthropogenic CO2 emissions in the atmosphere due to fossil fuel combustion for electricity generation. In order to fully exploit the storage potential, numerical simulations can help in determining injection strategies before the deployment of full scale sequestration in saline aquifers. This paper presents the numerical simulations of CO2 geological storage in Utsira saline formation where the sequestration is currently underway. The effects of various hydrogeological and numerical factors on the CO2 distribution in the topmost hydrogeological layer of Utsira are discussed. The existence of multiple pathways for upward mobility of CO2 into the topmost layer of Utsira as well as the performance of the top seal are also investigated.

Diffusion of CO2 Molecules in Polyethylene Terephthalate/Polylactide Blends Estimated by Molecular Dynamics Simulations

International Nuclear Information System (INIS)

Liao, Liqiong; Fu, Yizheng; Liang, Ziaoyan; Mei, Linyu; Liu, Yaqing

2013-01-01

Molecular dynamics (MD) simulations have been used to study the diffusion behavior of small gas molecules (CO 2 ) in polyethylene terephthalate (PET)/polylactide (PLA) blends. The Flory-Huggins interaction parameters (χ) determined from the cohesive energy densities are smaller than the critical value of Flory-Huggins interaction parameters (χ critical ), and that indicates the good compatibility of PET/PLA blends. The diffusion coefficients of CO 2 are determined via MD simulations at 298 K. That the order of diffusion coefficients is correlated with the availably fractional free volume (FFV) of CO 2 in the PET/PLA blends means that the FFV plays a vital role in the diffusion behavior of CO 2 molecules in PET/PLA blends. The slopes of the log (MSD) as a function of log (t) are close to unity over the entire composition range of PET/PLA blends, which confirms the feasibility of MD approach reaches the normal diffusion regime of CO 2 in PET/PLA blends

SIMULATION FRAMEWORK FOR REGIONAL GEOLOGIC CO{sub 2} STORAGE ALONG ARCHES PROVINCE OF MIDWESTERN UNITED STATES

Energy Technology Data Exchange (ETDEWEB)

Sminchak, Joel

2012-09-30

This report presents final technical results for the project Simulation Framework for Regional Geologic CO{sub 2} Storage Infrastructure along Arches Province of the Midwest United States. The Arches Simulation project was a three year effort designed to develop a simulation framework for regional geologic carbon dioxide (CO{sub 2}) storage infrastructure along the Arches Province through development of a geologic model and advanced reservoir simulations of large-scale CO{sub 2} storage. The project included five major technical tasks: (1) compilation of geologic, hydraulic and injection data on Mount Simon, (2) development of model framework and parameters, (3) preliminary variable density flow simulations, (4) multi-phase model runs of regional storage scenarios, and (5) implications for regional storage feasibility. The Arches Province is an informal region in northeastern Indiana, northern Kentucky, western Ohio, and southern Michigan where sedimentary rock formations form broad arch and platform structures. In the province, the Mount Simon sandstone is an appealing deep saline formation for CO{sub 2} storage because of the intersection of reservoir thickness and permeability. Many CO{sub 2} sources are located in proximity to the Arches Province, and the area is adjacent to coal fired power plants along the Ohio River Valley corridor. Geophysical well logs, rock samples, drilling logs, and geotechnical tests were evaluated for a 500,000 km{sup 2} study area centered on the Arches Province. Hydraulic parameters and historical operational information was also compiled from Mount Simon wastewater injection wells in the region. This information was integrated into a geocellular model that depicts the parameters and conditions in a numerical array. The geologic and hydraulic data were integrated into a three-dimensional grid of porosity and permeability, which are key parameters regarding fluid flow and pressure buildup due to CO{sub 2} injection. Permeability data

Numerical simulation of H2S and CO2 generation during SAGD

Energy Technology Data Exchange (ETDEWEB)

Perez-Perez, A.; Kamp, A.M. [CHLOE, UFR Science, University of Pau, 64000, Pau (France); Soleimani, H. (IFP School (France)); Darche, G. (TOTAL, Pau (France))

2011-07-01

In the heavy oil industry, the steam assisted gravity drainage process is often used to enhance oil recovery but the production of undesirable gases occurs during this process. These gases are mainly hydrogen sulphide and carbon dioxide, generated through chemical reactions triggered by high temperatures and water presence. The aim of this paper is to create a kinetic model for H2S and CO2 generation and to insert it in a reservoir simulation. This model was then tested under steam injection conditions in an SAGD system using experimental data available in the literature. The model developed successfully reproduced gas plateaus at different temperatures and results from the test showed that the model's predicted gas emissions are of the same order of magnitude as the field results. This paper presented a new kinetic model which can predict H2S and CO2 emissions of a SAGD system and could thus be used in the design of treatment facilities.

Simulation and initial experiments of a high power pulsed TEA CO2 laser

Science.gov (United States)

Torabi, R.; Saghafifar, H.; Koushki, A. M.; Ganjovi, A. A.

2016-01-01

In this paper, the output characteristics of a UV pin array pre-ionized TEA CO2 laser have been simulated and compared with the associated experimental data. In our simulation, a new theoretical model has been improved for transient behavior analysis of the discharge current pulse. The laser discharge tube was modeled by a nonlinear RLC electric circuit as a real model for electron density calculation. This model was coupled with a six-temperature model (6TM) in order to simulation dynamic emission processes of the TEA CO2 laser. The equations were solved numerically by the fourth order Runge-Kutta numerical method and some important variables such as current and voltage of the main discharge, resistance of the plasma column and electron density in the main discharge region, were calculated as functions of time. The effects of non-dissociation factor, rotational quantum number and output coupler reflectivity were also studied theoretically. The experimental and simulation results are in good agreement.

Mathematical Modeling and Numerical Simulation of CO2 Removal by Using Hollow Fiber Membrane Contactors

Directory of Open Access Journals (Sweden)

Mohammad Mesbah

2017-10-01

Full Text Available Abstract In this study, a mathematical model is proposed for CO2 separation from N2/CO2 mixtureusing a hollow fiber membrane contactor by various absorbents. The contactor assumed as non-wetted membrane; radial and axial diffusions were also considered in the model development. The governing equations of the model are solved via the finite element method (FEM. To ensure the accuracy of the developed model, the simulation results were validated using the reported experimental data for potassium glycinate (PG, monoethanol amine (MEA, and methyldiethanol amine (MDEA. The results of the proposed model indicated that PG absorbent has the highest removal efficiency of CO2, followed by potassium threonate (PT, MEA, amino-2-methyl-1-propanol (AMP, diethanol amine (DEA, and MDEA in sequence. In addition, the results revealed that the CO2 removal efficiency was favored by absorbent flow rate and liquid temperature, while the gas flow rate has a reverse effect. The simulation results proved that the hollow fiber membrane contactors have a good potential in the area of CO2 capture.

High-performance modeling of CO2 sequestration by coupling reservoir simulation and molecular dynamics

KAUST Repository

Bao, Kai

2013-01-01

The present work describes a parallel computational framework for CO2 sequestration simulation by coupling reservoir simulation and molecular dynamics (MD) on massively parallel HPC systems. In this framework, a parallel reservoir simulator, Reservoir Simulation Toolbox (RST), solves the flow and transport equations that describe the subsurface flow behavior, while the molecular dynamics simulations are performed to provide the required physical parameters. Numerous technologies from different fields are employed to make this novel coupled system work efficiently. One of the major applications of the framework is the modeling of large scale CO2 sequestration for long-term storage in the subsurface geological formations, such as depleted reservoirs and deep saline aquifers, which has been proposed as one of the most attractive and practical solutions to reduce the CO2 emission problem to address the global-warming threat. To effectively solve such problems, fine grids and accurate prediction of the properties of fluid mixtures are essential for accuracy. In this work, the CO2 sequestration is presented as our first example to couple the reservoir simulation and molecular dynamics, while the framework can be extended naturally to the full multiphase multicomponent compositional flow simulation to handle more complicated physical process in the future. Accuracy and scalability analysis are performed on an IBM BlueGene/P and on an IBM BlueGene/Q, the latest IBM supercomputer. Results show good accuracy of our MD simulations compared with published data, and good scalability are observed with the massively parallel HPC systems. The performance and capacity of the proposed framework are well demonstrated with several experiments with hundreds of millions to a billion cells. To our best knowledge, the work represents the first attempt to couple the reservoir simulation and molecular simulation for large scale modeling. Due to the complexity of the subsurface systems

Experiment and simulation study on the effects of cement minerals on the water-rock-CO2 interaction during CO2 geological storage

Science.gov (United States)

Liu, N.; Cheng, J.

2016-12-01

The CO2 geological storage is one of the most promising technology to mitigate CO2 emission. The fate of CO2 underground is dramatically affected by the CO2-water-rock interaction, which are mainly dependent on the initial aquifer mineralogy and brine components. The cement minerals are common materials in sandstone reservoir but few attention has been paid for its effects on CO2-water-rock interaction. Five batch reactions, in which 5% cement minerals were assigned to be quartz, calcite, dolomite, chlorite and Ca-montmorillonite, respectively, were conducted to understanding the cement minerals behaviors and its corresponding effects on the matrix minerals alterations during CO2 geological storage. Pure mineral powders were selected to mix and assemble the 'sandstone rock' with different cement components meanwhile keeping the matrix minerals same for each group as 70% quartz, 20% K-feldspar and 5% albite. These `rock' reacted with 750ml deionized water and CO2 under 180° and 18MPa for 15 days, during which the water chemistry evolution and minerals surface micromorphology changes has been monitored. The minerals saturation indexes calculation and phase diagram as well as the kinetic models were made by PHREEQC to uncover the minerals reaction paths. The experiment results indicated that the quartz got less eroded, on the contrary, K-feldspar and albite continuously dissolved to favor the gibbsite and kaolinite precipitations. The carbonates cement minerals quickly dissolved to reach equilibrium with the pH buffered and in turn suppressed the alkali feldspar dissolutions. No carbonates minerals precipitations occurred until the end of reactions for all groups. The simulation results were basically consistent with the experiment record but failed to simulate the non-stoichiometric reactions and the minerals kinetic rates seemed underestimated at the early stage of reactions. The cement minerals significantly dominated the reaction paths during CO2 geological

Protease-activated receptor (PAR)-2 is required for PAR-1 signalling in pulmonary fibrosis

NARCIS (Netherlands)

Lin, Cong; von der Thüsen, Jan; Daalhuisen, Joost; ten Brink, Marieke; Crestani, Bruno; van der Poll, Tom; Borensztajn, Keren; Spek, C. Arnold

2015-01-01

Idiopathic pulmonary fibrosis is the most devastating diffuse fibrosing lung disease of unknown aetiology. Compelling evidence suggests that both protease-activated receptor (PAR)-1 and PAR-2 participate in the development of pulmonary fibrosis. Previous studies have shown that bleomycin-induced

Toward verifying fossil fuel CO2 emissions with the CMAQ model: motivation, model description and initial simulation.

Science.gov (United States)

Liu, Zhen; Bambha, Ray P; Pinto, Joseph P; Zeng, Tao; Boylan, Jim; Huang, Maoyi; Lei, Huimin; Zhao, Chun; Liu, Shishi; Mao, Jiafu; Schwalm, Christopher R; Shi, Xiaoying; Wei, Yaxing; Michelsen, Hope A

2014-04-01

Motivated by the question of whether and how a state-of-the-art regional chemical transport model (CTM) can facilitate characterization of CO2 spatiotemporal variability and verify CO2 fossil-fuel emissions, we for the first time applied the Community Multiscale Air Quality (CMAQ) model to simulate CO2. This paper presents methods, input data, and initial results for CO2 simulation using CMAQ over the contiguous United States in October 2007. Modeling experiments have been performed to understand the roles of fossil-fuel emissions, biosphere-atmosphere exchange, and meteorology in regulating the spatial distribution of CO2 near the surface over the contiguous United States. Three sets of net ecosystem exchange (NEE) fluxes were used as input to assess the impact of uncertainty of NEE on CO2 concentrations simulated by CMAQ. Observational data from six tall tower sites across the country were used to evaluate model performance. In particular, at the Boulder Atmospheric Observatory (BAO), a tall tower site that receives urban emissions from Denver CO, the CMAQ model using hourly varying, high-resolution CO2 fossil-fuel emissions from the Vulcan inventory and Carbon Tracker optimized NEE reproduced the observed diurnal profile of CO2 reasonably well but with a low bias in the early morning. The spatial distribution of CO2 was found to correlate with NO(x), SO2, and CO, because of their similar fossil-fuel emission sources and common transport processes. These initial results from CMAQ demonstrate the potential of using a regional CTM to help interpret CO2 observations and understand CO2 variability in space and time. The ability to simulate a full suite of air pollutants in CMAQ will also facilitate investigations of their use as tracers for CO2 source attribution. This work serves as a proof of concept and the foundation for more comprehensive examinations of CO2 spatiotemporal variability and various uncertainties in the future. Atmospheric CO2 has long been modeled

Experimental and simulation studies on mineral trapping of CO2 with brine

International Nuclear Information System (INIS)

Soong, Y.; Goodman, A.L.; McCarthy-Jones, J.R.; Baltrus, J.P.

2004-01-01

The reaction of carbon dioxide (CO 2 ) with brine samples collected from the Oriskany Formation in Indiana County, PA, was investigated in an autoclave reactor under various conditions. A geochemical code, PHREEQC, was used as to simulate the reaction in the autoclave reactor. The combined experimental and modeling data suggests that pH (pH > 9) plays a key role in the formation of carbonate minerals. The effects of temperature and CO 2 pressure have a lesser impact on the formation of carbonate minerals

Simulation of Coupled Processes of Flow, Transport, and Storage of CO₂ in Saline Aquifers

Energy Technology Data Exchange (ETDEWEB)

Wu, Yu-Shu [Colorado School of Mines, Golden, CO (United States); Chen, Zizhong [Univ. of California, Riverside, CA (United States); Kazemi, Hossein [Colorado School of Mines, Golden, CO (United States); Yin, Xiaolong [Colorado School of Mines, Golden, CO (United States); Pruess, Karsten [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Oldenburg, Curt [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Winterfeld, Philip [Colorado School of Mines, Golden, CO (United States); Zhang, Ronglei [Colorado School of Mines, Golden, CO (United States)

2014-09-30

This report is the final scientific one for the award DE- FE0000988 entitled “Simulation of Coupled Processes of Flow, Transport, and Storage of CO₂ in Saline Aquifers.” The work has been divided into six tasks. In task, “Development of a Three-Phase Non-Isothermal CO₂ Flow Module,” we developed a fluid property module for brine-CO₂ mixtures designed to handle all possible phase combinations of aqueous phase, sub-critical liquid and gaseous CO₂, supercritical CO₂, and solid salt. The thermodynamic and thermophysical properties of brine-CO₂ mixtures (density, viscosity, and specific enthalpy of fluid phases; partitioning of mass components among the different phases) use the same correlations as an earlier fluid property module that does not distinguish between gaseous and liquid CO₂-rich phases. We verified the fluid property module using two leakage scenarios, one that involves CO₂ migration up a blind fault and subsequent accumulation in a secondary “parasitic” reservoir at shallower depth, and another investigating leakage of CO₂ from a deep storage reservoir along a vertical fault zone. In task, “Development of a Rock Mechanical Module,” we developed a massively parallel reservoir simulator for modeling THM processes in porous media brine aquifers. We derived, from the fundamental equations describing deformation of porous elastic media, a momentum conservation equation relating mean stress, pressure, and temperature, and incorporated it alongside the mass and energy conservation equations from the TOUGH2 formulation, the starting point for the simulator. In addition, rock properties, namely permeability and porosity, are functions of effective stress and other variables that are obtained from the literature. We verified the simulator formulation and numerical implementation using analytical solutions and example problems from the literature. For

Evaluation of CO2 free electricity trading market in Japan by multi-agent simulations

International Nuclear Information System (INIS)

Sichao, Kan; Yamamoto, Hiromi; Yamaji, Kenji

2010-01-01

As of November 2008, a new market, the CO 2 free electricity market, started pilot trading within the Japan Electric Power Exchange (JEPX). The electricity in this market comes from renewable resources, nuclear or fossil thermal power with CDM credits. The demanders of the CO 2 free electricity are supposed to be the power companies with high emission rates. In this paper, we analyzed the effects of the new market by using a multi-agent based model to simulate the markets. From our simulation results, we found that the demander, under strict CO 2 emission regulations, tends to buy more electricity from the new CO 2 free market even though the price of this market is higher than that of the normal power exchange market. Suppliers with hydro or nuclear power plants only sell their electricity to the CO 2 free market, and suppliers with coal power plants also enter this market (with CDM credits). The media and peak demands in the normal market are met mainly by electricity from LNG power plants. We also compared the results from the multi-agent approach with those from the least-cost planning approach and found that the results of the two methods were similar. (author)

Profiling gene expression induced by protease-activated receptor 2 (PAR2 activation in human kidney cells.

Directory of Open Access Journals (Sweden)

Jacky Y Suen

Full Text Available Protease-Activated Receptor-2 (PAR2 has been implicated through genetic knockout mice with cytokine regulation and arthritis development. Many studies have associated PAR2 with inflammatory conditions (arthritis, airways inflammation, IBD and key events in tumor progression (angiogenesis, metastasis, but they have relied heavily on the use of single agonists to identify physiological roles for PAR2. However such probes are now known not to be highly selective for PAR2, and thus precisely what PAR2 does and what mechanisms of downstream regulation are truly affected remain obscure. Effects of PAR2 activation on gene expression in Human Embryonic Kidney cells (HEK293, a commonly studied cell line in PAR2 research, were investigated here by comparing 19,000 human genes for intersecting up- or down-regulation by both trypsin (an endogenous protease that activates PAR2 and a PAR2 activating hexapeptide (2f-LIGRLO-NH(2. Among 2,500 human genes regulated similarly by both agonists, there were clear associations between PAR2 activation and cellular metabolism (1,000 genes, the cell cycle, the MAPK pathway, HDAC and sirtuin enzymes, inflammatory cytokines, and anti-complement function. PAR-2 activation up-regulated four genes more than 5 fold (DUSP6, WWOX, AREG, SERPINB2 and down-regulated another six genes more than 3 fold (TXNIP, RARG, ITGB4, CTSD, MSC and TM4SF15. Both PAR2 and PAR1 activation resulted in up-regulated expression of several genes (CD44, FOSL1, TNFRSF12A, RAB3A, COPEB, CORO1C, THBS1, SDC4 known to be important in cancer. This is the first widespread profiling of specific activation of PAR2 and provides a valuable platform for better understanding key mechanistic roles of PAR2 in human physiology. Results clearly support the development of both antagonists and agonists of human PAR2 as potential disease modifying therapeutic agents.

Geomechanical Simulation of CO₂ Leakage and Cap Rock Remediation

Energy Technology Data Exchange (ETDEWEB)

Nygaard, Runar [Univ. of Missouri, Rolla, MO (United States); Bai, Baojun [Univ. of Missouri, Rolla, MO (United States); Eckert, Andreas [Univ. of Missouri, Rolla, MO (United States)

2012-09-30

CO₂ sequestration into porous and permeable brine filled aquifers is seen as one of the most likely near-term solutions for reducing greenhouse gases. Safely storing injected CO₂, which is less dense than water, requires trapping the CO₂ under an impermeable rock which would act as a seal. One of the concerns with CO₂ sequestration is the generation of new fractures or reactivation of existing fractures and faults caused by CO₂ injection into the sealing formation. Mitigation strategies must be developed to remediate potentially leaking faults or fractures. This project evaluated potential storage scenarios in the state of Missouri and developed coupled reservoir and geomechanic simulations to identify storage potential and leakage risks. Further, several injectable materials used to seal discontinuities were evaluated under subsurface conditions. The four sealant materials investigated were paraffin wax, silica based gel, polymer based gel, and micro-cement, which all significantly reduced the fracture permeability. However, the micro-cement was the most effective sealing agent and the only sealant able to withstand the large differential pressure caused by CO₂ or brine injection and create a strong seal to prevent further fracturing.

Surface and Subsurface Geochemical Monitoring of an EOR-CO2 Field: Buracica, Brazil Monitoring géochimique en surface et sub-surface d’un gisement en production par récupération assistée et injection de CO2 : le champ de Buracica, Brésil

Directory of Open Access Journals (Sweden)

Magnier C.

2012-04-01

Full Text Available This paper presents a surface and subsurface geochemical survey of the Buracica EOR-CO2 field onshore Brazil. We adopted a methodology coupling the stable isotopes of carbon with noble gases to investigate the adequacy of geochemical monitoring to track deep fluid leakage at the surface. Three campaigns of CO2 flux and concentration in soils were performed to understand the CO2 variability across the field. The distribution of the CO2 soil contents between 0.8 and 14% is in great part controlled by the properties of the soil, with a first-order topographic dependency. These results, together with a δ13CCO2 between –15 and –23‰, suggest that the bulk of the soil CO2 flux is biological. The gas injected and produced at numerous wells across the field showed a great spatial and somewhat temporal heterogeneity with respect to molecular, δ13CCO2 and noble gas compositions. This heterogeneity is a consequence of the EOR-induced sweeping of the petroleum fluids by the injected CO2, producing a heterogeneous mixing controlled by the production scheme and the distribution in reservoir permeability. In light of the δ13CCO2 found in the reservoir, the stable isotopic composition of carbon was insufficient to track CO2 leaks at the surface. We demonstrate how noble gases may be powerful leak discriminators, even for CO2 abundances in soils in the bottom range of the biological baseline (~1%. The results presented in this study show the potential of geochemical monitoring techniques, involving stable isotopes and noble gases at the reservoir and soil levels, for tracing CO2 in CCS projects. Le monitoring géochimique du gisement de Buracica, qui produit des hydrocarbures par récupération assistée et injection de dioxyde de carbone, est présenté dans cet article. Une méthodologie permettant de coupler l’utilisation des isotopes stables du carbone et des isotopes des gaz rares pour étudier la faisabilité de traçage d’une fuite de CO2 du r

Numerical simulation of CO2 disposal by mineral trapping in deep aquifers

International Nuclear Information System (INIS)

Xu Tianfu; Apps, John A.; Pruess, Karsten

2004-01-01

Carbon dioxide disposal into deep aquifers is a potential means whereby atmospheric emissions of greenhouse gases may be reduced. However, our knowledge of the geohydrology, geochemistry, geophysics, and geomechanics of CO 2 disposal must be refined if this technology is to be implemented safely, efficiently, and predictably. As a prelude to a fully coupled treatment of physical and chemical effects of CO 2 injection, the authors have analyzed the impact of CO 2 immobilization through carbonate mineral precipitation. Batch reaction modeling of the geochemical evolution of 3 different aquifer mineral compositions in the presence of CO 2 at high pressure were performed. The modeling considered the following important factors affecting CO 2 sequestration: (1) the kinetics of chemical interactions between the host rock minerals and the aqueous phase, (2) CO 2 solubility dependence on pressure, temperature and salinity of the system, and (3) redox processes that could be important in deep subsurface environments. The geochemical evolution under CO 2 injection conditions was evaluated. In addition, changes in porosity were monitored during the simulations. Results indicate that CO 2 sequestration by matrix minerals varies considerably with rock type. Under favorable conditions the amount of CO 2 that may be sequestered by precipitation of secondary carbonates is comparable with and can be larger than the effect of CO 2 dissolution in pore waters. The precipitation of ankerite and siderite is sensitive to the rate of reduction of Fe(III) mineral precursors such as goethite or glauconite. The accumulation of carbonates in the rock matrix leads to a considerable decrease in porosity. This in turn adversely affects permeability and fluid flow in the aquifer. The numerical experiments described here provide useful insight into sequestration mechanisms, and their controlling geochemical conditions and parameters

Experimental and simulation studies of iron oxides for geochemical fixation of CO2-SO2 gas mixtures

Science.gov (United States)

Garcia, Susana; Rosenbauer, Robert J.; Palandri, James; Maroto-Valer, M. Mercedes

2011-01-01

Iron-bearing minerals are reactive phases of the subsurface environment and could potentially trap CO2–SO2gas mixtures derived from fossil fuel combustion processes by their conversion to siderite (FeCO3) and dissolved sulfate. Changes in fluid and mineral compositions resulting from reactions, involving the co-injection of SO2 with CO2 were observed both theoretically and experimentally. Experiments were conducted with a natural hematite (α-Fe2O3) sample. A high pressure-high temperature apparatus was used to simulate conditions in geologic formations deeper than 800 m, where CO2 is in the supercritical state. Solid samples were allowed to react with a NaCl–NaOH brine and SO2-bearing CO2-dominated gas mixtures. The predicted equilibrium mineral assemblage at 100 °C and 250 bar became hematite, dawsonite (NaAl(OH)2CO3), siderite (FeCO3) and quartz (SiO2). Experimentally, siderite and dawsonite, derived from the presence of kaolinite (Al2Si2O5(OH)4) in the parent material, were present in residual solids at longer reaction time intervals, which agreed well with results from the modelling work.

Removal of 14C-contaminated CO2 from simulated LWR fuel reprocessing off-gas by utilizing the reaction between CO2 and alkaline hydroxides in either slurry or solid form

International Nuclear Information System (INIS)

Holladay, D.W.; Haag, G.L.

1979-01-01

An important consideration in the design of a LWR fuel reprocessing plant is the removal of 14 C-contaminated CO 2 from the process off-gas. The separation and fixation of essentially all the CO 2 from the simulated off-gas can be accomplished by reaction with alkaline slurries in agitated tank-type contactors. Based on efficacy for CO 2 removal, consideration of reactant cost, and stability of the carbonate product as related to long-term storage requirements, the two most promising slurry reactants for CO 2 removal from low CO 2 -content feed gases are Ca(OH) 2 and Ba(OH) 2 . The removal of 14 C-contaminated CO 2 from simulated LWR off-gases was studied as a function of both operating conditions and varying sizes of bench-scale design. Parametrically, the effects on the CO 2 removal rate of feed composition (330 ppM - 4.47% CO 2 ), impeller speed (325 to 650 rpm), superficial velocity (5 to 80 cm/min), reactants [Mg(OH) 2 , NaOH], contactor size (20.3 cm and 27.3 cm ID), and type of operation (semibatch or continuous slurry) were deterined

LBA-ECO CD-01 Simulated Atmospheric Circulation, CO2 Variation, Tapajos: August 2001

Data.gov (United States)

National Aeronautics and Space Administration — ABSTRACT: This data set consists of a single NetCDF file containing simulated three dimensional winds and CO2 concentrations centered on the Tapajos National Forest...

Large Eddy Simulation of Supercritical CO2 Through Bend Pipes

Science.gov (United States)

He, Xiaoliang; Apte, Sourabh; Dogan, Omer

2017-11-01

Supercritical Carbon Dioxide (sCO2) is investigated as working fluid for power generation in thermal solar, fossil energy and nuclear power plants at high pressures. Severe erosion has been observed in the sCO2 test loops, particularly in nozzles, turbine blades and pipe bends. It is hypothesized that complex flow features such as flow separation and property variations may lead to large oscillations in the wall shear stresses and result in material erosion. In this work, large eddy simulations are conducted at different Reynolds numbers (5000, 27,000 and 50,000) to investigate the effect of heat transfer in a 90 degree bend pipe with unit radius of curvature in order to identify the potential causes of the erosion. The simulation is first performed without heat transfer to validate the flow solver against available experimental and computational studies. Mean flow statistics, turbulent kinetic energy, shear stresses and wall force spectra are computed and compared with available experimental data. Formation of counter-rotating vortices, named Dean vortices, are observed. Secondary flow pattern and swirling-switching flow motions are identified and visualized. Effects of heat transfer on these flow phenomena are then investigated by applying a constant heat flux at the wall. DOE Fossil Energy Crosscutting Technology Research Program.

LBA-ECO CD-01 Simulated Atmospheric Circulation, CO2 Variation, Tapajos: August 2001

Data.gov (United States)

National Aeronautics and Space Administration — This data set consists of a single NetCDF file containing simulated three dimensional winds and CO2 concentrations centered on the Tapajos National Forest in Brazil...

Using atmospheric CO2 data to assess a simplified carbon-climate simulation for the 20th century

International Nuclear Information System (INIS)

Law, Rachel M.; Kowalczyk, Eva A.; Wangs, Ying-Ping

2006-01-01

The CSIRO biosphere model has been coupled to an atmosphere model and a simulation has been performed for the 20th century. Both biosphere and atmosphere are forced with global CO 2 concentration and the atmosphere is also forced with prescribed sea surface temperatures. The simulation follows the C4MIP Phase 1 protocol. We assess the model simulation using atmospheric CO 2 data. Mauna Loa growth rate is well simulated from 1980 but overestimated before that time. The interannual variations in growth rate are reasonably reproduced. Seasonal cycles are underestimated in northern mid-latitudes and are out of phase in the southern hemisphere. The north-south gradient of annual mean CO 2 is substantially overestimated due to a northern hemisphere net biosphere source and a southern tropical sink. Diurnal cycles at three northern hemisphere locations are larger than observed in many months, most likely due to larger respiration than observed

Instrument for continuous supervision of the radioactivity of CO{sub 2} coolant in piles - DCCA -CO{sub 2} (1960); Dispositif de controle continu de la radioactivite du CO{sub 2} de refroidissement des piles - DCCA - CO{sub 2} (1960)

Energy Technology Data Exchange (ETDEWEB)

Fitoussi, L. [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

1960-07-01

This paper describes an apparatus for continuous measurement of CO{sub 2} activity, which can be used on piles cooled by circulation of gas. The first part is devoted mainly to describing the apparatus used and the character of the radioactivity and thermodynamic measurements carried out, and giving the general characteristics of the gas circuit required if the instrument is to be suitably gas-tight. In the second part theoretical calculations are given, particularly on the determination of the ionisation current in an ionisation chamber with circulating gas. Several parameters enter into this determination, such as the mean path of {beta} particles in the ionisation chamber, the linear number of ion pairs formed in the gas by these {beta} particles as a function of their energy, the temperature and pressure of the gas in the ionisation chamber. This part also evaluates the sensitivity areas of the apparatus for measuring the concentrations of radioactive gases such as argon-41 and fission gases from uranium-235 in the CO{sub 2} coolant. In the last part are described the results of measurements performed with such an apparatus on the pile EL2, the special investigations carried out on the CO{sub 2} coolant of this pile, and the information gained during normal operation and during accidents. The DCCA - CO{sub 2} which has just been put in operation at G2 is briefly presented. In the conclusion the possibilities offered by this apparatus are underlined. (author) [French] Ce rapport a pour but de presenter le Dispositif de Controle continu de l'Activite du CO{sub 2} pouvant etre utilise aupres des piles refroidies par une circulation de gaz. La premiere partie du rapport consiste essentiellement a decrire l'ensemble de l'appareillage mis en oeuvre, a preciser la nature des mesures de radioactivite et de thermodynamique effectuees et a citer les caracteristiques generales du circuit de gaz pour avoir un dispositif presentant une etancheite efficace

Instrument for continuous supervision of the radioactivity of CO{sub 2} coolant in piles - DCCA -CO{sub 2} (1960); Dispositif de controle continu de la radioactivite du CO{sub 2} de refroidissement des piles - DCCA - CO{sub 2} (1960)

Energy Technology Data Exchange (ETDEWEB)

Fitoussi, L [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

1960-07-01

This paper describes an apparatus for continuous measurement of CO{sub 2} activity, which can be used on piles cooled by circulation of gas. The first part is devoted mainly to describing the apparatus used and the character of the radioactivity and thermodynamic measurements carried out, and giving the general characteristics of the gas circuit required if the instrument is to be suitably gas-tight. In the second part theoretical calculations are given, particularly on the determination of the ionisation current in an ionisation chamber with circulating gas. Several parameters enter into this determination, such as the mean path of {beta} particles in the ionisation chamber, the linear number of ion pairs formed in the gas by these {beta} particles as a function of their energy, the temperature and pressure of the gas in the ionisation chamber. This part also evaluates the sensitivity areas of the apparatus for measuring the concentrations of radioactive gases such as argon-41 and fission gases from uranium-235 in the CO{sub 2} coolant. In the last part are described the results of measurements performed with such an apparatus on the pile EL2, the special investigations carried out on the CO{sub 2} coolant of this pile, and the information gained during normal operation and during accidents. The DCCA - CO{sub 2} which has just been put in operation at G2 is briefly presented. In the conclusion the possibilities offered by this apparatus are underlined. (author) [French] Ce rapport a pour but de presenter le Dispositif de Controle continu de l'Activite du CO{sub 2} pouvant etre utilise aupres des piles refroidies par une circulation de gaz. La premiere partie du rapport consiste essentiellement a decrire l'ensemble de l'appareillage mis en oeuvre, a preciser la nature des mesures de radioactivite et de thermodynamique effectuees et a citer les caracteristiques generales du circuit de gaz pour avoir un dispositif presentant une etancheite efficace. Dans la seconde

A Review of CO2-Enhanced Oil Recovery with a Simulated Sensitivity Analysis

Directory of Open Access Journals (Sweden)

Mandadige Samintha Anne Perera

2016-06-01

Full Text Available This paper reports on a comprehensive study of the CO2-EOR (Enhanced oil recovery process, a detailed literature review and a numerical modelling study. According to past studies, CO2 injection can recover additional oil from reservoirs by reservoir pressure increment, oil swelling, the reduction of oil viscosity and density and the vaporization of oil hydrocarbons. Therefore, CO2-EOR can be used to enhance the two major oil recovery mechanisms in the field: miscible and immiscible oil recovery, which can be further increased by increasing the amount of CO2 injected, applying innovative flood design and well placement, improving the mobility ratio, extending miscibility, and controlling reservoir depth and temperature. A 3-D numerical model was developed using the CO2-Prophet simulator to examine the effective factors in the CO2-EOR process. According to that, in pure CO2 injection, oil production generally exhibits increasing trends with increasing CO2 injection rate and volume (in HCPV (Hydrocarbon pore volume and reservoir temperature. In the WAG (Water alternating gas process, oil production generally increases with increasing CO2 and water injection rates, the total amount of flood injected in HCPV and the distance between the injection wells, and reduces with WAG flood ratio and initial reservoir pressure. Compared to other factors, the water injection rate creates the minimum influence on oil production, and the CO2 injection rate, flood volume and distance between the flood wells have almost equally important influence on oil production.

Simulation of a Potential CO2 Storage in the West Paris Basin: Site Characterization and Assessment of the Long-Term Hydrodynamical and Geochemical Impacts Induced by the CO2 Injection

Directory of Open Access Journals (Sweden)

Estublier Audrey

2017-07-01

Full Text Available This article presents the preliminary results of a study carried out as part of a demonstration project of CO2 storage in the Paris Basin. This project funded by ADEME (French Environment and Energy Management Agency and several industrial partners (TOTAL, ENGIE, EDF, Lafarge, Air Liquide, Vallourec aimed to study the possibility to set up an experimental infrastructure of CO2 transport and storage. Regarding the storage, the objectives were: (1 to characterize the selected site by optimizing the number of wells in a CO2 injection case of 200 Mt over 50 years in the Trias, (2 to simulate over time the CO2 migration and the induced pressure field, and (3 to analyze the geochemical behavior of the rock over the long term (1,000 years. The preliminary site characterization study revealed that only the southern area of Keuper succeeds to satisfy this injection criterion using only four injectors. However, a complementary study based on a refined fluid flow model with additional secondary faults concluded that this zone presents the highest potential of CO2 injection but without reaching the objective of 200 Mt with a reasonable number of wells. The simulation of the base scenario, carried out before the model refinement, showed that the overpressure above 0.1 MPa covers an area of 51,869 km2 in the Chaunoy formation, 1,000 years after the end of the injection, which corresponds to the whole West Paris Basin, whereas the CO2 plume extension remains small (524 km2. This overpressure causes brine flows at the domain boundaries and a local overpressure in the studied oil fields. Regarding the preliminary risk analysis of this project, the geochemical effects induced by the CO2 injection were studied by simulating the fluid-rock interactions with a coupled geochemical and fluid flow model in a domain limited to the storage complex. A one-way coupling of two models based on two domains fitting into each other was developed using dynamic boundary

Pore-scale observation and 3D simulation of wettability effects on supercritical CO2 - brine immiscible displacement in drainage

Science.gov (United States)

Hu, R.; Wan, J.; Chen, Y.

2016-12-01

Wettability is a factor controlling the fluid-fluid displacement pattern in porous media and significantly affects the flow and transport of supercritical (sc) CO2 in geologic carbon sequestration. Using a high-pressure micromodel-microscopy system, we performed drainage experiments of scCO2 invasion into brine-saturated water-wet and intermediate-wet micromodels; we visualized the scCO2 invasion morphology at pore-scale under reservoir conditions. We also performed pore-scale numerical simulations of the Navier-Stokes equations to obtain 3D details of fluid-fluid displacement processes. Simulation results are qualitatively consistent with the experiments, showing wider scCO2 fingering, higher percentage of scCO2 and more compact displacement pattern in intermediate-wet micromodel. Through quantitative analysis based on pore-scale simulation, we found that the reduced wettability reduces the displacement front velocity, promotes the pore-filling events in the longitudinal direction, delays the breakthrough time of invading fluid, and then increases the displacement efficiency. Simulated results also show that the fluid-fluid interface area follows a unified power-law relation with scCO2 saturation, and show smaller interface area in intermediate-wet case which suppresses the mass transfer between the phases. These pore-scale results provide insights for the wettability effects on CO2 - brine immiscible displacement in geologic carbon sequestration.

Estimating CO2 Emission Reduction of Non-capture CO2 Utilization (NCCU) Technology

International Nuclear Information System (INIS)

Lee, Ji Hyun; Lee, Dong Woog; Gyu, Jang Se; Kwak, No-Sang; Lee, In Young; Jang, Kyung Ryoung; Shim, Jae-Goo; Choi, Jong Shin

2015-01-01

Estimating potential of CO 2 emission reduction of non-capture CO 2 utilization (NCCU) technology was evaluated. NCCU is sodium bicarbonate production technology through the carbonation reaction of CO 2 contained in the flue gas. For the estimating the CO 2 emission reduction, process simulation using process simulator (PRO/II) based on a chemical plant which could handle CO 2 of 100 tons per day was performed, Also for the estimation of the indirect CO 2 reduction, the solvay process which is a conventional technology for the production of sodium carbonate/sodium bicarbonate, was studied. The results of the analysis showed that in case of the solvay process, overall CO 2 emission was estimated as 48,862 ton per year based on the energy consumption for the production of NaHCO 3 (7.4 GJ/tNaHCO 3 ). While for the NCCU technology, the direct CO 2 reduction through the CO 2 carbonation was estimated as 36,500 ton per year and the indirect CO 2 reduction through the lower energy consumption was 46,885 ton per year which lead to 83,385 ton per year in total. From these results, it could be concluded that sodium bicarbonate production technology through the carbonation reaction of CO 2 contained in the flue was energy efficient and could be one of the promising technology for the low CO 2 emission technology.

Activated protein C (APC) can increase bone anabolism via a protease-activated receptor (PAR)1/2 dependent mechanism.

Science.gov (United States)

Shen, Kaitlin; Murphy, Ciara M; Chan, Ben; Kolind, Mille; Cheng, Tegan L; Mikulec, Kathy; Peacock, Lauren; Xue, Meilang; Park, Sang-Youel; Little, David G; Jackson, Chris J; Schindeler, Aaron

2014-12-01

Activated Protein C (APC) is an anticoagulant with strong cytoprotective properties that has been shown to promote wound healing. In this study APC was investigated for its potential orthopedic application using a Bone Morphogenetic Protein 2 (rhBMP-2) induced ectopic bone formation model. Local co-administration of 10 µg rhBMP-2 with 10 µg or 25 µg APC increased bone volume at 3 weeks by 32% (N.S.) and 74% (pAPC are largely mediated by its receptors endothelial protein C receptor (EPCR) and protease-activated receptors (PARs). Cultured pre-osteoblasts and bone nodule tissue sections were shown to express PAR1/2 and EPCR. When pre-osteoblasts were treated with APC, cell viability and phosphorylation of ERK1/2, Akt, and p38 were increased. Inhibition with PAR1 and sometimes PAR2 antagonists, but not with EPCR blocking antibodies, ameliorated the effects of APC on cell viability and kinase phosphorylation. These data indicate that APC can affect osteoblast viability and signaling, and may have in vivo applications with rhBMP-2 for bone repair. © 2014 Orthopaedic Research Society. Published by Wiley Periodicals, Inc.

Simulation of the geochemical interactions in a natural CO2 deposit: the example of Springerville - Saint-Johns (USA). Final report

International Nuclear Information System (INIS)

Le Guern, C.; Gaus, I.

2004-01-01

The aim of the study is a better understanding of the geochemical operating of natural analogues by the simulation of scenario representative of the evolution of site since the arrival of CO 2 still today. This exercise concerns the Springerville site. Simulation tests with the PHREEQC code have been realized. This final report presents in the first part how the data are collected on a natural CO 2 , then a bibliographic synthesis on the observed impacts of the CO 2 on a deposit. The fourth part is the simulation of the geochemical interactions in the natural CO 2 deposit of Springerville. (A.L.B.)

Protection of G2 and G3 against CO{sub 2}; La protection contre le CO{sub 2} des ensembles G.2 et G.3

Energy Technology Data Exchange (ETDEWEB)

Chassany, J Ph; Rodier, J [Commissariat a l' Energie Atomique, Service de Protection contre les Radiations, Marcoule (France). Centre d' Etudes Nucleaires

1961-07-01

The presence of 60.000 m{sup 3} of CO{sub 2} at 15 kg/cm{sup 2} pressure has made necessary to set up a detection and protection system on a scale equal to that used for ionising radiations. Instruments to check CO and CO{sub 2} in the atmosphere carry out measurements continuously, alarm systems give warning if the CO{sub 2} content increases, and the working areas may be surveyed by a whole series of portable instruments. The order for evacuation is given by sirens, and respiratory units are placed at strategic points along the exit paths. (author) [French] La presence de 60000 m{sup 3} de CO{sub 2} a 15 kg/cm{sup 2} de pression a exige la mise en place d'un dispositif de detection et de protection aussi important que celui realise pour les radiations ionisantes. Des appareils de controle d'ambiance pour le CO et le CO{sub 2} effectuent des mesures en permanence, des appareils d'alarme donnent l'alerte en cas d'augmentation de la teneur en CO{sub 2} et tout une serie d'appareils portatifs permettant la surveillance des chantiers. L'evacuation est demandee par sirene et des appareils respiratoires autonomes jalonnent les trajets vers les sorties. (auteur)

PAR-2 expression in the gingival crevicular fluid reflects chronic periodontitis severity

Directory of Open Access Journals (Sweden)

Henrique FUKUSHIMA

Full Text Available Abstract Recent studies investigating protease-activated receptor type 2 (PAR-2 suggest an association between the receptor and periodontal inflammation. It is known that gingipain, a bacterial protease secreted by the important periodontopathogen Porphyromonas gingivalis can activate PAR-2. Previous studies by our group found that PAR-2 is overexpressed in the gingival crevicular fluid (GCF of patients with moderate chronic periodontitis (MP. The present study aimed at evaluating whether PAR-2 expression is associated with chronic periodontitis severity. GCF samples and clinical parameters, including plaque and bleeding on probing indices, probing pocket depth and clinical attachment level, were collected from the control group (n = 19 at baseline, and from MP patients (n = 19 and severe chronic periodontitis (SP (n = 19 patients before and 6 weeks after periodontal non-surgical treatment. PAR-2 and gingipain messenger RNA (mRNA in the GCF of 4 periodontal sites per patient were evaluated by Reverse Transcription Polymerase Chain Reaction (RT-qPCR. PAR-2 and gingipain expressions were greater in periodontitis patients than in control group patients. In addition, the SP group presented increased PAR-2 and gingipain mRNA levels, compared with the MP group. Furthermore, periodontal treatment significantly reduced (p <0.05 PAR-2 expression in patients with periodontitis. In conclusion, PAR-2 is associated with chronic periodontitis severity and with gingipain levels in the periodontal pocket, thus suggesting that PAR-2 expression in the GCF reflects the severity of destruction during periodontal infection.

CO2 capture on micro/meso-porous composites of (zeolite A)/(MCM-41) with Ca2+ located: Computer simulation and experimental studies

International Nuclear Information System (INIS)

Jianhai Zhou; Huiling Zhao; Jinxia Li; Yujun Zhu; Jun Hu; Honglai Liu; Ying Hu

2013-01-01

Composing of both zeolite and meso-porous structures, micro/meso-porous composites exhibit promising CO 2 capture capabilities. In this work, a full-atomic mimetic 5A-MCM-41 structure with bimodal pores has been constructed, in which the microporous structure of 5A zeolite is constructed and optimized based on zeolite A with Ca and Na cations introduced; whereas the meso-porous MCM-41 structure is produced by caving the cylindrical pores in the obtained 5A zeolite matrix. CO 2 adsorption on 5A-MCM- 41 has been simulated by the grand canonical Monte Carlo (GCMC). The simulation results demonstrated that CO 2 is preferentially adsorbed in micropores, and the CO 2 adsorption capacity and its isosteric heat on 5A-MCM-41 are much larger than those of N 2 . The CO 2 selectivity of 5A-MCM-41 results from the electrostatic interaction of the quadrupole CO 2 molecule with Ca 2+ cations of the zeolite. Furthermore, the hierarchical micro/meso-porous composites are synthesized to verify the simulated predictions. By the hydrothermal reaction using 5A zeolite 'seeds' as the silicon source and hexadecyl trimethylammonium bromide (CTAB) as the meso-porous template, 5A-MCM-41 composites are obtained, the characteristic results show that typical 5A microporous structure is remained and disordered meso-porous networks are produced in the composites.Moreover, the CO 2 adsorption capacity of the 5A-MCM- 41 composites can reach as high as 4.08 mmol/g at 100 kPa and 298 K. These observations have been strongly supported that micro/meso-porous composites with metal ions located would be promising adsorbents for CO 2 separation. (authors)

N2O and CO production by electric discharge - Atmospheric implications. [Venus atmosphere simulation

Science.gov (United States)

Levine, J. S.; Howell, W. E.; Hughes, R. E.; Chameides, W. L.

1979-01-01

Enhanced levels of N2O and CO were measured in tropospheric air samples exposed to a 17,500-J laboratory discharge. These enhanced levels correspond to an N2O production rate of about 4 trillion molecules/J and a CO production rate of about 10 to the 14th molecules/J. The CO measurements suggest that the primary region of chemical production in the discharge is the shocked air surrounding the lightning channel, as opposed to the slower-cooling inner core. Additional experiments in a simulated Venus atmosphere (CO2 - 95%, N2 - 5%, at one atmosphere) indicate an enhancement of CO from less than 0.1 ppm prior to the laboratory discharge to more than 2000 ppm after the discharge. Comparison with theoretical calculations appears to confirm the ability of a shock-wave/thermochemical model to predict the rate of production of trace species by an electrical discharge.

Quantification of a maximum injection volume of CO2 to avert geomechanical perturbations using a compositional fluid flow reservoir simulator

Science.gov (United States)

Jung, Hojung; Singh, Gurpreet; Espinoza, D. Nicolas; Wheeler, Mary F.

2018-02-01

Subsurface CO2 injection and storage alters formation pressure. Changes of pore pressure may result in fault reactivation and hydraulic fracturing if the pressure exceeds the corresponding thresholds. Most simulation models predict such thresholds utilizing relatively homogeneous reservoir rock models and do not account for CO2 dissolution in the brine phase to calculate pore pressure evolution. This study presents an estimation of reservoir capacity in terms of allowable injection volume and rate utilizing the Frio CO2 injection site in the coast of the Gulf of Mexico as a case study. The work includes laboratory core testing, well-logging data analyses, and reservoir numerical simulation. We built a fine-scale reservoir model of the Frio pilot test in our in-house reservoir simulator IPARS (Integrated Parallel Accurate Reservoir Simulator). We first performed history matching of the pressure transient data of the Frio pilot test, and then used this history-matched reservoir model to investigate the effect of the CO2 dissolution into brine and predict the implications of larger CO2 injection volumes. Our simulation results -including CO2 dissolution- exhibited 33% lower pressure build-up relative to the simulation excluding dissolution. Capillary heterogeneity helps spread the CO2 plume and facilitate early breakthrough. Formation expansivity helps alleviate pore pressure build-up. Simulation results suggest that the injection schedule adopted during the actual pilot test very likely did not affect the mechanical integrity of the storage complex. Fault reactivation requires injection volumes of at least about sixty times larger than the actual injected volume at the same injection rate. Hydraulic fracturing necessitates much larger injection rates than the ones used in the Frio pilot test. Tested rock samples exhibit ductile deformation at in-situ effective stresses. Hence, we do not expect an increase of fault permeability in the Frio sand even in the presence of

Compiled records of carbon isotopes in atmospheric CO2 for historical simulations in CMIP6

Directory of Open Access Journals (Sweden)

H. Graven

2017-12-01

Full Text Available The isotopic composition of carbon (Δ14C and δ13C in atmospheric CO2 and in oceanic and terrestrial carbon reservoirs is influenced by anthropogenic emissions and by natural carbon exchanges, which can respond to and drive changes in climate. Simulations of 14C and 13C in the ocean and terrestrial components of Earth system models (ESMs present opportunities for model evaluation and for investigation of carbon cycling, including anthropogenic CO2 emissions and uptake. The use of carbon isotopes in novel evaluation of the ESMs' component ocean and terrestrial biosphere models and in new analyses of historical changes may improve predictions of future changes in the carbon cycle and climate system. We compile existing data to produce records of Δ14C and δ13C in atmospheric CO2 for the historical period 1850–2015. The primary motivation for this compilation is to provide the atmospheric boundary condition for historical simulations in the Coupled Model Intercomparison Project 6 (CMIP6 for models simulating carbon isotopes in the ocean or terrestrial biosphere. The data may also be useful for other carbon cycle modelling activities.

Compiled records of carbon isotopes in atmospheric CO2 for historical simulations in CMIP6

Science.gov (United States)

Graven, Heather; Allison, Colin E.; Etheridge, David M.; Hammer, Samuel; Keeling, Ralph F.; Levin, Ingeborg; Meijer, Harro A. J.; Rubino, Mauro; Tans, Pieter P.; Trudinger, Cathy M.; Vaughn, Bruce H.; White, James W. C.

2017-12-01

The isotopic composition of carbon (Δ14C and δ13C) in atmospheric CO2 and in oceanic and terrestrial carbon reservoirs is influenced by anthropogenic emissions and by natural carbon exchanges, which can respond to and drive changes in climate. Simulations of 14C and 13C in the ocean and terrestrial components of Earth system models (ESMs) present opportunities for model evaluation and for investigation of carbon cycling, including anthropogenic CO2 emissions and uptake. The use of carbon isotopes in novel evaluation of the ESMs' component ocean and terrestrial biosphere models and in new analyses of historical changes may improve predictions of future changes in the carbon cycle and climate system. We compile existing data to produce records of Δ14C and δ13C in atmospheric CO2 for the historical period 1850-2015. The primary motivation for this compilation is to provide the atmospheric boundary condition for historical simulations in the Coupled Model Intercomparison Project 6 (CMIP6) for models simulating carbon isotopes in the ocean or terrestrial biosphere. The data may also be useful for other carbon cycle modelling activities.

Preliminary reactive geochemical transport simulation study on CO2 geological sequestration at the Changhua Coastal Industrial Park Site, Taiwan

Science.gov (United States)

Sung, R.; Li, M.

2013-12-01

Mineral trapping by precipitated carbonate minerals is one of critical mechanisms for successful long-term geological sequestration (CGS) in deep saline aquifer. Aquifer acidification induced by the increase of carbonic acid (H2CO3) and bicarbonate ions (HCO3-) as the dissolution of injected CO2 may induce the dissolution of minerals and hinder the effectiveness of cap rock causing potential risk of CO2 leakage. Numerical assessments require capabilities to simulate complicated interactions of thermal, hydrological, geochemical multiphase processes. In this study, we utilized TOUGHREACT model to demonstrate a series of CGS simulations and assessments of (1) time evolution of aquifer responses, (2) migration distance and spatial distribution of CO2 plume, (3) effects of CO2-saline-mineral interactions, and (4) CO2 trapping components at the Changhua Costal Industrial Park (CCIP) Site, Taiwan. The CCIP Site is located at the Southern Taishi Basin with sloping and layered heterogeneous formations. At this preliminary phase, detailed information of mineralogical composition of reservoir formation and chemical composition of formation water are difficult to obtain. Mineralogical composition of sedimentary rocks and chemical compositions of formation water for CGS in deep saline aquifer from literatures (e.g. Xu et al., 2004; Marini, 2006) were adopted. CGS simulations were assumed with a constant CO2 injection rate of 1 Mt/yr at the first 50 years. Hydrogeological settings included porosities of 0.103 for shale, 0.141 for interbedding sandstone and shale, and 0.179 for sandstone; initial pore pressure distributions of 24.5 MPa to 28.7 MPa, an ambient temperature of 70°C, and 0.5 M of NaCl in aqueous solution. Mineral compositions were modified from Xu et al. (2006) to include calcite (1.9 vol. % of solid), quartz (57.9 %), kaolinite (2.0 %), illite (1.0 %), oligoclase (19.8 %), Na-smectite (3.9 %), K-feldspar (8.2 %), chlorite (4.6 %), and hematite (0.5 %) and were

Experimental observation and numerical simulation of permeability changes in dolomite at CO2 sequestration conditions

Science.gov (United States)

Tutolo, B. M.; Luhmann, A. J.; Kong, X.; Saar, M. O.; Seyfried, W. E.

2013-12-01

Injecting surface temperature CO2 into geothermally warm reservoirs for geologic storage or energy production may result in depressed temperature near the injection well and thermal gradients and mass transfer along flow paths leading away from the well. Thermal gradients are particularly important to consider in reservoirs containing carbonate minerals, which are more soluble at lower temperatures, as well as in CO2-based geothermal energy reservoirs where lowering heat exchanger rejection temperatures increases efficiency. Additionally, equilibrating a fluid with cation-donating silicates near a low-temperature injection well and transporting the fluid to higher temperature may enhance the kinetics of mineral precipitation in such a way as to overcome the activation energy required for mineral trapping of CO2. We have investigated this process by subjecting a dolomite core to a 650-hour temperature series experiment in which the fluid was saturated with CO2 at high pressure (110-126 bars) and 21°C. This fluid was recirculated through the dolomite core, increasing permeability from 10-16 to 10-15.2 m2. Subsequently, the core temperature was raised to 50° C, and permeability decreased to 10-16.2 m2 after 289 hours, due to thermally-driven CO2 exsolution. Increasing core temperature to 100°C for the final 145 hours of the experiment caused dolomite to precipitate, which, together with further CO2 exsolution, decreased permeability to 10-16.4 m2. Post-experiment x-ray computed tomography and scanning electron microscope imagery of the dolomite core reveals abundant matrix dissolution and enlargement of flow paths at low temperatures, and subsequent filling-in of the passages at elevated temperature by dolomite. To place this experiment within the broader context of geologic CO2 sequestration, we designed and utilized a reactive transport simulator that enables dynamic calculation of CO2 equilibrium constants and fugacity and activity coefficients by incorporating

Late Cretaceous climate simulations with different CO2 levels and subarctic gateway configurations: A model-data comparison

Science.gov (United States)

Niezgodzki, Igor; Knorr, Gregor; Lohmann, Gerrit; Tyszka, Jarosław; Markwick, Paul J.

2017-09-01

We investigate the impact of different CO2 levels and different subarctic gateway configurations on the surface temperatures during the latest Cretaceous using the Earth System Model COSMOS. The simulated temperatures are compared with the surface temperature reconstructions based on a recent compilation of the latest Cretaceous proxies. In our numerical experiments, the CO2 level ranges from 1 to 6 times the preindustrial (PI) CO2 level of 280 ppm. On a global scale, the most reasonable match between modeling and proxy data is obtained for the experiments with 3 to 5 × PI CO2 concentrations. However, the simulated low- (high-) latitude temperatures are too high (low) as compared to the proxy data. The moderate CO2 levels scenarios might be more realistic, if we take into account proxy data and the dead zone effect criterion. Furthermore, we test if the model-data discrepancies can be caused by too simplistic proxy-data interpretations. This is distinctly seen at high latitudes, where most proxies are biased toward summer temperatures. Additional sensitivity experiments with different ocean gateway configurations and constant CO2 level indicate only minor surface temperatures changes (greenhouse worlds is best constrained by temperatures in the midlatitudes.

Process simulation of CO2 capture with aqueous ammonia using the Extended UNIQUAC model

DEFF Research Database (Denmark)

Darde, Victor Camille Alfred; Maribo-Mogensen, Bjørn; van Well, Willy J.M.

2012-01-01

of the process is necessary.In this work, the performance of the carbon dioxide capture process using aqueous ammonia has been analyzed by process simulation. The Extended UNIQUAC thermodynamic model available for the CO2–NH3–H2O system has been implemented in the commercial simulator Aspen Plus®1 by using...... dioxide at low temperature (2–10°C). The low temperature limits the vaporization of ammonia in the absorber and entails precipitation of ammonium carbonate compounds, thereby allowing high loadings of CO2. The process has thereby good perspectives. However, a scientific understanding and evaluation......The use of aqueous ammonia is a promising option to capture carbon dioxide from power plants thanks to the potential low heat requirement during the carbon dioxide desorption compared to monoethanolamine (MEA) based process. The patented Chilled Ammonia Process developed by Alstom absorbs carbon...

CO2/ brine substitution experiments at simulated reservoir conditions

Science.gov (United States)

Kummerow, Juliane; Spangenberg, Erik

2015-04-01

Capillary properties of rocks affect the mobility of fluids in a reservoir. Therefore, the understanding of the capillary pressure behaviour is essential to assess the long-term behaviour of CO2 reservoirs. Beyond this, a calibration of the petrophysical properties on water saturation of reservoir rocks at simulated in situ conditions is crucial for a proper interpretation of field monitoring data. We present a set-up, which allows for the combined measurements of capillary pressure, electric resistivity, and elastic wave velocities under controlled reservoir conditions (pconf = 400 bar, ppore = 180 bar, T = 65 ° C) at different brine-CO2 saturations. The capillary properties of the samples are measured using the micropore membrane technique. The sample is jacketed with a Viton tube (thickness = 4 mm) and placed between two current electrode endcaps, which as well contain pore fluid ports and ultrasonic P and S wave transducers. Between the sample and the lower endcap the hydrophilic semi-permeable micro-pore membrane (pore size = 100 nm) is integrated. It is embedded into filter papers to establish a good capillary contact and to protect the highly sensitive membrane against mechanical damage under load. Two high-precision syringe pumps are used to displace a quantified volume of brine by CO2 and determine the corresponding sample saturation. The fluid displacement induces a pressure gradient along the sample, which corresponds to the capillary pressure at a particular sample saturation. It is measured with a differential pressure sensor in the range between 0 - 0.2 MPa. Drainage and imbibition cycles are performed to provide information on the efficiency of capillary trapping and to get a calibration of the petrophysical parameters of the sample.

Uncertainty of Wheat Water Use: Simulated Patterns and Sensitivity to Temperature and CO2

Science.gov (United States)

Cammarano, Davide; Roetter, Reimund P.; Asseng, Senthold; Ewert, Frank; Wallach, Daniel; Martre, Pierre; Hatfield, Jerry L.; Jones, James W.; Rosenzweig, Cynthia E.; Ruane, Alex C.;

PAR-2 expression in the gingival crevicular fluid reflects chronic periodontitis severity.

Science.gov (United States)

Fukushima, Henrique; Alves, Vanessa Tubero Euzebio; Carvalho, Verônica Franco de; Ambrósio, Lucas Macedo Batitucci; Eichler, Rosangela Aparecida Dos Santos; Carvalho, Maria Helena Catelli de; Saraiva, Luciana; Holzhausen, Marinella

2017-01-26

Recent studies investigating protease-activated receptor type 2 (PAR-2) suggest an association between the receptor and periodontal inflammation. It is known that gingipain, a bacterial protease secreted by the important periodontopathogen Porphyromonas gingivalis can activate PAR-2. Previous studies by our group found that PAR-2 is overexpressed in the gingival crevicular fluid (GCF) of patients with moderate chronic periodontitis (MP). The present study aimed at evaluating whether PAR-2 expression is associated with chronic periodontitis severity. GCF samples and clinical parameters, including plaque and bleeding on probing indices, probing pocket depth and clinical attachment level, were collected from the control group (n = 19) at baseline, and from MP patients (n = 19) and severe chronic periodontitis (SP) (n = 19) patients before and 6 weeks after periodontal non-surgical treatment. PAR-2 and gingipain messenger RNA (mRNA) in the GCF of 4 periodontal sites per patient were evaluated by Reverse Transcription Polymerase Chain Reaction (RT-qPCR). PAR-2 and gingipain expressions were greater in periodontitis patients than in control group patients. In addition, the SP group presented increased PAR-2 and gingipain mRNA levels, compared with the MP group. Furthermore, periodontal treatment significantly reduced (p periodontitis. In conclusion, PAR-2 is associated with chronic periodontitis severity and with gingipain levels in the periodontal pocket, thus suggesting that PAR-2 expression in the GCF reflects the severity of destruction during periodontal infection.

Protease-activated receptor (PAR2, but not PAR1, is involved in collateral formation and anti-inflammatory monocyte polarization in a mouse hind limb ischemia model.

Directory of Open Access Journals (Sweden)

Lisa G van den Hengel

Full Text Available AIMS: In collateral development (i.e. arteriogenesis, mononuclear cells are important and exist as a heterogeneous population consisting of pro-inflammatory and anti-inflammatory/repair-associated cells. Protease-activated receptor (PAR1 and PAR2 are G-protein-coupled receptors that are both expressed by mononuclear cells and are involved in pro-inflammatory reactions, while PAR2 also plays a role in repair-associated responses. Here, we investigated the physiological role of PAR1 and PAR2 in arteriogenesis in a murine hind limb ischemia model. METHODS AND RESULTS: PAR1-deficient (PAR1-/-, PAR2-deficient (PAR2-/- and wild-type (WT mice underwent femoral artery ligation. Laser Doppler measurements revealed reduced post-ischemic blood flow recovery in PAR2-/- hind limbs when compared to WT, while PAR1-/- mice were not affected. Upon ischemia, reduced numbers of smooth muscle actin (SMA-positive collaterals and CD31-positive capillaries were found in PAR2-/- mice when compared to WT mice, whereas these parameters in PAR1-/- mice did not differ from WT mice. The pool of circulating repair-associated (Ly6C-low monocytes and the number of repair-associated (CD206-positive macrophages surrounding collaterals in the hind limbs were increased in WT and PAR1-/- mice, but unaffected in PAR2-/- mice. The number of repair-associated macrophages in PAR2-/- hind limbs correlated with CD11b- and CD115-expression on the circulating monocytes in these animals, suggesting that monocyte extravasation and M-CSF-dependent differentiation into repair-associated cells are hampered. CONCLUSION: PAR2, but not PAR1, is involved in arteriogenesis and promotes the repair-associated response in ischemic tissues. Therefore, PAR2 potentially forms a new pro-arteriogenic target in coronary artery disease (CAD patients.

Metal release from sandstones under experimentally and numerically simulated CO2 leakage conditions.

Science.gov (United States)

Kirsch, Katie; Navarre-Sitchler, Alexis K; Wunsch, Assaf; McCray, John E

2014-01-01

Leakage of CO2 from a deep storage formation into an overlying potable aquifer may adversely impact water quality and human health. Understanding CO2-water-rock interactions is therefore an important step toward the safe implementation of geologic carbon sequestration. This study targeted the geochemical response of siliclastic rock, specifically three sandstones of the Mesaverde Group in northwestern Colorado. To test the hypothesis that carbonate minerals, even when present in very low levels, would be the primary source of metals released into a CO2-impacted aquifer, two batch experiments were conducted. Samples were reacted for 27 days with water and CO2 at partial pressures of 0.01 and 1 bar, representing natural background levels and levels expected in an aquifer impacted by a small leakage, respectively. Concentrations of major (e.g., Ca, Mg) and trace (e.g., As, Ba, Cd, Fe, Mn, Pb, Sr, U) elements increased rapidly after CO2 was introduced into the system, but did not exceed primary Maximum Contaminant Levels set by the U.S. Environmental Protection Agency. Results of sequential extraction suggest that carbonate minerals, although volumetrically insignificant in the sandstone samples, are the dominant source of mobile metals. This interpretation is supported by a simple geochemical model, which could simulate observed changes in fluid composition through CO2-induced calcite and dolomite dissolution.

Atmospheric inversion of the surface CO2 flux with 13CO2 constraint

Science.gov (United States)

Chen, J. M.; Mo, G.; Deng, F.

2013-10-01

Observations of 13CO2 at 73 sites compiled in the GLOBALVIEW database are used for an additional constraint in a global atmospheric inversion of the surface CO2 flux using CO2 observations at 210 sites for the 2002-2004 period for 39 land regions and 11 ocean regions. This constraint is implemented using the 13CO2/CO2 flux ratio modeled with a terrestrial ecosystem model and an ocean model. These models simulate 13CO2 discrimination rates of terrestrial photosynthesis and respiration and ocean-atmosphere diffusion processes. In both models, the 13CO2 disequilibrium between fluxes to and from the atmosphere is considered due to the historical change in atmospheric 13CO2 concentration. For the 2002-2004 period, the 13CO2 constraint on the inversion increases the total land carbon sink from 3.40 to 3.70 Pg C yr-1 and decreases the total oceanic carbon sink from 1.48 to 1.12 Pg C yr-1. The largest changes occur in tropical areas: a considerable decrease in the carbon source in the Amazon forest, and this decrease is mostly compensated by increases in the ocean region immediately west of the Amazon and the southeast Asian land region. Our further investigation through different treatments of the 13CO2/CO2 flux ratio used in the inversion suggests that variable spatial distributions of the 13CO2 isotopic discrimination rate simulated by the models over land and ocean have considerable impacts on the spatial distribution of the inverted CO2 flux over land and the inversion results are not sensitive to errors in the estimated disequilibria over land and ocean.

Interactions between CO2, saline water and minerals during geological storage of CO2

International Nuclear Information System (INIS)

Hellevang, Helge

2006-06-01

The topic of this thesis is to gain a better understanding of interactions between injected CO 2 , aqueous solutions and formation mineralogies. The main focus is concerned with the potential role mineral reactions play in safe long term storage of CO 2 . The work is divided into an experimental part concentrated on the potential of dawsonite (NaAl(OH) 2 CO 3 ) as a permanent storage host of CO 2 , and the development of a new geochemical code ACCRETE that is coupled with the ATHENA multiphase flow simulator. The thesis is composed of two parts: (I) the first part introducing CO 2 storage, geochemical interactions and related work; and (II) the second part that consists of the papers. Part I is composed as follows: Chapter 2 gives a short introduction to geochemical reactions considered important during CO 2 storage, including a thermodynamic framework. Chapter 3 presents objectives of numerical work related to CO 2 -water-rock interactions including a discussion of factors that influence the outcome of numerical simulations. Chapter 4 presents the main results from paper A to E. Chapter 5 give some details about further research that we propose based on the present work and related work in the project. Several new activities have emerged from research on CO 2 -water-rock interaction during the project. Several of the proposed activities are already initiated. Papers A to F are then listed in Part II of the thesis after the citation list. The thesis presents the first data on the reaction kinetics of dawsonite at different pH (Paper A), and comprehensive numerical simulations, both batch- and large scale 3D reactive transport, that illustrate the role different carbonates have for safe storage of CO 2 in geological formations (Papers C to F). The role of dawsonite in CO 2 storage settings is treated throughout the study (Papers A to E) After the main part of the thesis (Part I and II), two appendices are included: Appendix A lists reactions that are included in the

Response of atmospheric CO2 to changes in land use

International Nuclear Information System (INIS)

King, A.W.; Emanuel, W.R.; Post, W.M.

1991-01-01

This chapter examines how different histories of CO 2 release from past changes in land use influence the simulation of past and future changes in atmospheric CO 2 . The authors first simulate past change in atmospheric CO 2 using reconstructed histories of land-use CO 2 release from a historical-ecological model of land-use change and CO 2 release. They examine the impact of each history on the coincidence between simulated and observed atmospheric CO 2 . They then compare these CO 2 release histories, and their contribution to coincidence or noncoincidence of simulation and observation, with histories reconstructed by deconvolution of the atmospheric CO 2 record. They conclude by exploring the implications of these deconvolved reconstructions for the simulation of future changes in atmospheric CO 2

[Roles of protease-activated receptor-2 (PAR-2), a G protein-coupled receptor, in modulation of exocrine gland functions].

Science.gov (United States)

Nishikawa, Hiroyuki

2006-07-01

Protease-activated receptor-2 (PAR-2), a G protein-coupled receptor, is activated by proteolytic unmasking of the N-terminal extracellular tethered ligand that presumably binds to the extracellular loop 2 of the receptor itself. PAR-2 is widely distributed in the mammalian body and plays various roles in biological events in the cardiovascular, respiratory, alimentary, and central neurons systems. PAR-2-activating peptides administered systemically to mice and rats trigger prompt salivation in vivo. In an in vitro study, PAR-2 agonists including the endogenous PAR-2 activator trypsin induce secretion of amylase and mucin from isolated rat parotid glands and sublingual glands, respectively. PAR-2-activating peptides administered systemically also modulate pancreatic exocrine secretion in vivo as well as in vitro. In the gastric mucosa, PAR-2 stimulation enhances secretion of mucus and pepsinogen and suppresses acid secretion. Tear secretion can also be caused by PAR-2-related peptides in PAR-2-dependent and -independent manners. PAR-2 thus plays a general or key role in the regulation of exocrine secretion. This review focuses on the physiologic and/or pathophysiologic roles of PAR-2 in glandular exocrine secretion. The possibility of PAR-2 as a target for drug development is also discussed.

Method and apparatus for simulating atomospheric absorption of solar energy due to water vapor and CO.sub.2

Science.gov (United States)

Sopori, Bhushan L.

1995-01-01

A method and apparatus for improving the accuracy of the simulation of sunlight reaching the earth's surface includes a relatively small heated chamber having an optical inlet and an optical outlet, the chamber having a cavity that can be filled with a heated stream of CO.sub.2 and water vapor. A simulated beam comprising infrared and near infrared light can be directed through the chamber cavity containing the CO.sub.2 and water vapor, whereby the spectral characteristics of the beam are altered so that the output beam from the chamber contains wavelength bands that accurately replicate atmospheric absorption of solar energy due to atmospheric CO.sub.2 and moisture.

The X CO Conversion Factor from Galactic Multiphase ISM Simulations

Science.gov (United States)

Gong, Munan; Ostriker, Eve C.; Kim, Chang-Goo

2018-05-01

{CO}(J=1{--}0) line emission is a widely used observational tracer of molecular gas, rendering essential the X CO factor, which is applied to convert CO luminosity to {{{H}}}2 mass. We use numerical simulations to study how X CO depends on numerical resolution, non-steady-state chemistry, physical environment, and observational beam size. Our study employs 3D magnetohydrodynamics (MHD) simulations of galactic disks with solar neighborhood conditions, where star formation and the three-phase interstellar medium (ISM) are self-consistently regulated by gravity and stellar feedback. Synthetic CO maps are obtained by postprocessing the MHD simulations with chemistry and radiation transfer. We find that CO is only an approximate tracer of {{{H}}}2. On parsec scales, W CO is more fundamentally a measure of mass-weighted volume density, rather than {{{H}}}2 column density. Nevertheless, =(0.7{\\textstyle {--}}1.0)× {10}20 {{{cm}}}-2 {{{K}}}-1 {{{km}}}-1 {{s}}, which is consistent with observations and insensitive to the evolutionary ISM state or radiation field strength if steady-state chemistry is assumed. Due to non-steady-state chemistry, younger molecular clouds have slightly lower and flatter profiles of X CO versus extinction than older ones. The {CO}-dark {{{H}}}2 fraction is 26%–79%, anticorrelated with the average extinction. As the observational beam size increases from 1 to 100 pc, increases by a factor of ∼2. Under solar neighborhood conditions, in molecular clouds is converged at a numerical resolution of 2 pc. However, the total CO abundance and luminosity are not converged even at the numerical resolution of 1 pc. Our simulations successfully reproduce the observed variations of X CO on parsec scales, as well as the dependence of X CO on extinction and the CO excitation temperature.

On the potential for CO2 mineral storage in continental flood basalts – PHREEQC batch- and 1D diffusion–reaction simulations

Directory of Open Access Journals (Sweden)

Van Pham Thi

2012-06-01

Full Text Available Abstract Continental flood basalts (CFB are considered as potential CO2 storage sites because of their high reactivity and abundant divalent metal ions that can potentially trap carbon for geological timescales. Moreover, laterally extensive CFB are found in many place in the world within reasonable distances from major CO2 point emission sources. Based on the mineral and glass composition of the Columbia River Basalt (CRB we estimated the potential of CFB to store CO2 in secondary carbonates. We simulated the system using kinetic dependent dissolution of primary basalt-minerals (pyroxene, feldspar and glass and the local equilibrium assumption for secondary phases (weathering products. The simulations were divided into closed-system batch simulations at a constant CO2 pressure of 100 bar with sensitivity studies of temperature and reactive surface area, an evaluation of the reactivity of H2O in scCO2, and finally 1D reactive diffusion simulations giving reactivity at CO2 pressures varying from 0 to 100 bar. Although the uncertainty in reactive surface area and corresponding reaction rates are large, we have estimated the potential for CO2 mineral storage and identified factors that control the maximum extent of carbonation. The simulations showed that formation of carbonates from basalt at 40 C may be limited to the formation of siderite and possibly FeMg carbonates. Calcium was largely consumed by zeolite and oxide instead of forming carbonates. At higher temperatures (60 – 100 C, magnesite is suggested to form together with siderite and ankerite. The maximum potential of CO2 stored as solid carbonates, if CO2 is supplied to the reactions unlimited, is shown to depend on the availability of pore space as the hydration and carbonation reactions increase the solid volume and clog the pore space. For systems such as in the scCO2 phase with limited amount of water, the total carbonation potential is limited by the amount of water present

A coupling alternative to reactive transport simulations for long-term prediction of chemical reactions in heterogeneous CO2 storage systems

Directory of Open Access Journals (Sweden)

M. De Lucia

2015-02-01

Full Text Available Fully coupled, multi-phase reactive transport simulations of CO2 storage systems can be approximated by a simplified one-way coupling of hydrodynamics and reactive chemistry. The main characteristics of such systems, and hypotheses underlying the proposed alternative coupling, are (i that the presence of CO2 is the only driving force for chemical reactions and (ii that its migration in the reservoir is only marginally affected by immobilisation due to chemical reactions. In the simplified coupling, the exposure time to CO2 of each element of the hydrodynamic grid is estimated by non-reactive simulations and the reaction path of one single batch geochemical model is applied to each grid element during its exposure time. In heterogeneous settings, analytical scaling relationships provide the dependency of velocity and amount of reactions to porosity and gas saturation. The analysis of TOUGHREACT fully coupled reactive transport simulations of CO2 injection in saline aquifer, inspired to the Ketzin pilot site (Germany, both in homogeneous and heterogeneous settings, confirms that the reaction paths predicted by fully coupled simulations in every element of the grid show a high degree of self-similarity. A threshold value for the minimum concentration of dissolved CO2 considered chemically active is shown to mitigate the effects of the discrepancy between dissolved CO2 migration in non-reactive and fully coupled simulations. In real life, the optimal threshold value is unknown and has to be estimated, e.g. by means of 1-D or 2-D simulations, resulting in an uncertainty ultimately due to the process de-coupling. However, such uncertainty is more than acceptable given that the alternative coupling enables using grids of the order of millions of elements, profiting from much better description of heterogeneous reservoirs at a fraction of the calculation time of fully coupled models.

Improving Long-term Post-wildfire hydrologic simulations using ParFlow

Science.gov (United States)

Lopez, S. R.; Kinoshita, A. M.

2015-12-01

Wildfires alter the natural hydrologic processes within a watershed. After vegetation is burned, the combustion of organic material and debris settles into the soil creating a hydrophobic layer beneath the soil surface with varying degree of thickness and depth. Vegetation regrowth rates vary as a function of radiative exposure, burn severity, and precipitation patterns. Hydrologic models used by the Burned Area Emergency Response (BAER) teams use input data and model calibration constraints that are generally either one-dimensional, empirically-based models, or two-dimensional, conceptually-based models with lumped parameter distributions. These models estimate runoff measurements at the watershed outlet; however, do not provide a distributed hydrologic simulation at each point within the watershed. This work uses ParFlow, a three-dimensional, distributed hydrologic model to (1) correlate burn severity with hydrophobicity, (2) evaluate vegetation recovery rate on water components, and (3) improve flood prediction for managers to help with resource allocation and management operations in burned watersheds. ParFlow is applied to Devil Canyon (43 km2) in San Bernardino, California, which was 97% burned in the 2003 Old Fire. The model set-up uses a 30m-cell size resolution over a 6.7 km by 6.4 km lateral extent. The subsurface reaches 30 m and is assigned a variable cell thickness. Variable subsurface thickness allows users to explicitly consider the degree of recovery throughout the stages of regrowth. Burn severity maps from remotely sensed imagery are used to assign initial hydrophobic layer parameters and thickness. Vegetation regrowth is represented with satellite an Enhanced Vegetation Index. Pre and post-fire hydrologic response is evaluated using runoff measurements at the watershed outlet, and using water component (overland flow, lateral flow, baseflow) measurements.

Coupled LBM-DEM Three-phase Simulation on Seepage of CO2 Stored under the Seabed.

Science.gov (United States)

Kano, Y.; Sato, T.

2017-12-01

Concerning the seepage of CO2 stored in a subsea formation, CO2 bubble/droplet rises to the sea-surface dissolving into the seawater, and the acidification of local seawater will be a problem. Previous research indicated that seepage rate and bubble size significantly affect its behaviour (Kano et al., 2009; Dewar et al., 2013). On the other hand, Kawada's experiments (2014) indicated that grain size affects formation of gas channels and bubbles through granular media. CO2 seepage through marine sediments probably shows similar behaviour. Additionally, such mobilisation and displacement of sand grains by gas migration may also cause capillary fracturing of CO2 in the reservoir and seal. To predict these phenomena, it is necessary to reveal three-phase behaviour of gas-water-sediment grains. We built gas-liquid-solid three-phase flow 3D simulator by coupling LBM-DEM program, and simulation results showed that the mobilisation of sand grain forms gas channels and affects bubble formation compared with that through solid porous media (Kano and Sato, 2017). In this presentation, we will report simulation results on effects of porosity, grain size and gas flow rate on the formation of gas channels and bubble and their comparison with laboratory experimental data. The results indicate that porosity and grain size of sand gravels affect the width of formed gas channels and resulting formed bubble size on the order of supposed seepage rate in the CO2 storage and that in most of experiment's conditions. References: Abe, S., Place, D., Mora, P., 2004. Pure. Appl. Geophys., 161, 2265-2277. (accessed Aug 01, 2017). Dewar, M., Wei, W., McNeil, D., Chen, B., 2013. Marine Pollution Bulletin 73(2), 504-515. Kano, Y., Sato, T., Kita, J., Hirabayashi, S., Tabeta, S., 2009. Int. J. Greenhouse Gas Control, Vol. 3(5), 617-625. Kano, Y. and Sato, T., 2017. In Proceeding of GHGT-13, Lausanne, Switzerland, Nov. 14-18, 2016. Kawada, R. 2014. Graduation thesis. Faculty of Engineering, The

TransCom model simulations of hourly atmospheric CO2: Experimental overview and diurnal cycle results for 2002

NARCIS (Netherlands)

Law, R. M.; Peters, W.; RöDenbeck, C.; Aulagnier, C.; Baker, I.; Bergmann, D. J.; Bousquet, P.; Brandt, J.; Bruhwiler, L.; Cameron-Smith, P. J.; Christensen, J. H.; Delage, F.; Denning, A. S.; Fan, S.; Geels, C.; Houweling, S.; Imasu, R.; Karstens, U.; Kawa, S. R.; Kleist, J.; Krol, M. C.; Lin, S.-J.; Lokupitiya, R.; Maki, T.; Maksyutov, S.; Niwa, Y.; Onishi, R.; Parazoo, N.; Patra, P. K.; Pieterse, G.; Rivier, L.; Satoh, M.; Serrar, S.; Taguchi, S.; Takigawa, M.; Vautard, R.; Vermeulen, A. T.; Zhu, Z.

2008-01-01

A forward atmospheric transport modeling experiment has been coordinated by the TransCom group to investigate synoptic and diurnal variations in CO2. Model simulations were run for biospheric, fossil, and air-sea exchange of CO2 and for SF6 and radon for 2000-2003. Twenty-five models or model

Simulating the reactions of CO2 in aqueous monoethanolamine solution by reaction ensemble Monte Carlo using the continuous fractional component method

NARCIS (Netherlands)

Balaji, S.P.; Gangarapu, S.; Ramdin, M.; Torres-Knoop, A.; Zuilhof, H.; Goetheer, E.L.V.; Dubbeldam, D.; Vlugt, T.J.H.

2015-01-01

Molecular simulations were used to compute the equilibrium concentrations of the different species in CO2/monoethanolamine solutions for different CO2 loadings. Simulations were performed in the Reaction Ensemble using the continuous fractional component Monte Carlo method at temperatures of 293,

Kinetics of CO2 diffusion in human carbonic anhydrase: a study using molecular dynamics simulations and the Markov-state model.

Science.gov (United States)

Chen, Gong; Kong, Xian; Lu, Diannan; Wu, Jianzhong; Liu, Zheng

2017-05-10

Molecular dynamics (MD) simulations, in combination with the Markov-state model (MSM), were applied to probe CO 2 diffusion from an aqueous solution into the active site of human carbonic anhydrase II (hCA-II), an enzyme useful for enhanced CO 2 capture and utilization. The diffusion process in the hydrophobic pocket of hCA-II was illustrated in terms of a two-dimensional free-energy landscape. We found that CO 2 diffusion in hCA-II is a rate-limiting step in the CO 2 diffusion-binding-reaction process. The equilibrium distribution of CO 2 shows its preferential accumulation within a hydrophobic domain in the protein core region. An analysis of the committors and reactive fluxes indicates that the main pathway for CO 2 diffusion into the active site of hCA-II is through a binding pocket where residue Gln 136 contributes to the maximal flux. The simulation results offer a new perspective on the CO 2 hydration kinetics and useful insights toward the development of novel biochemical processes for more efficient CO 2 sequestration and utilization.

Method and apparatus for simulating atmospheric absorption of solar energy due to water vapor and CO{sub 2}

Science.gov (United States)

Sopori, B.L.

1995-06-20

A method and apparatus for improving the accuracy of the simulation of sunlight reaching the earth`s surface includes a relatively small heated chamber having an optical inlet and an optical outlet, the chamber having a cavity that can be filled with a heated stream of CO{sub 2} and water vapor. A simulated beam comprising infrared and near infrared light can be directed through the chamber cavity containing the CO{sub 2} and water vapor, whereby the spectral characteristics of the beam are altered so that the output beam from the chamber contains wavelength bands that accurately replicate atmospheric absorption of solar energy due to atmospheric CO{sub 2} and moisture. 8 figs.

TransCom model simulations of hourly atmospheric CO2: Experimental overview and diurnal cycle results for 2002

NARCIS (Netherlands)

Law, R. M.; Peters, W.; Roedenbeck, C.; Aulagnier, C.; Baker, I.; Bergmann, D. J.; Bousquet, P.; Brandt, J.; Bruhwiler, L.; Cameron-Smith, P. J.; Christensen, J. H.; Delage, F.; Denning, A. S.; Fan, S.; Geels, C.; Houweling, S.; Imasu, R.; Karstens, U.; Kawa, S. R.; Kleist, J.; Krol, M. C.; Lin, S. -J.; Lokupitiya, R.; Maki, T.; Maksyutov, S.; Niwa, Y.; Onishi, R.; Parazoo, N.; Patra, P. K.; Pieterse, G.; Rivier, L.; Satoh, M.; Serrar, S.; Taguchi, S.; Takigawa, M.; Vautard, R.; Vermeulen, A. T.; Zhu, Z.

2008-01-01

[1] A forward atmospheric transport modeling experiment has been coordinated by the TransCom group to investigate synoptic and diurnal variations in CO2. Model simulations were run for biospheric, fossil, and air-sea exchange of CO2 and for SF6 and radon for 2000-2003. Twenty-five models or model

Estimating CO{sub 2} Emission Reduction of Non-capture CO{sub 2} Utilization (NCCU) Technology

Energy Technology Data Exchange (ETDEWEB)

Lee, Ji Hyun; Lee, Dong Woog; Gyu, Jang Se; Kwak, No-Sang; Lee, In Young; Jang, Kyung Ryoung; Shim, Jae-Goo [KEPCO Research Institute, Daejon (Korea, Republic of); Choi, Jong Shin [Korea East-West Power Co., LTD(ETP), Ulsan (Korea, Republic of)

2015-10-15

Estimating potential of CO{sub 2} emission reduction of non-capture CO{sub 2} utilization (NCCU) technology was evaluated. NCCU is sodium bicarbonate production technology through the carbonation reaction of CO{sub 2} contained in the flue gas. For the estimating the CO{sub 2} emission reduction, process simulation using process simulator (PRO/II) based on a chemical plant which could handle CO{sub 2} of 100 tons per day was performed, Also for the estimation of the indirect CO{sub 2} reduction, the solvay process which is a conventional technology for the production of sodium carbonate/sodium bicarbonate, was studied. The results of the analysis showed that in case of the solvay process, overall CO{sub 2} emission was estimated as 48,862 ton per year based on the energy consumption for the production of NaHCO{sub 3} (7.4 GJ/tNaHCO{sub 3}). While for the NCCU technology, the direct CO{sub 2} reduction through the CO{sub 2} carbonation was estimated as 36,500 ton per year and the indirect CO{sub 2} reduction through the lower energy consumption was 46,885 ton per year which lead to 83,385 ton per year in total. From these results, it could be concluded that sodium bicarbonate production technology through the carbonation reaction of CO{sub 2} contained in the flue was energy efficient and could be one of the promising technology for the low CO{sub 2} emission technology.

High-throughput Molecular Simulations of MOFs for CO2 Separation: Opportunities and Challenges

Science.gov (United States)

Erucar, Ilknur; Keskin, Seda

2018-02-01

Metal organic frameworks (MOFs) have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and organic ligands. The most important advantage of MOFs over well-known porous materials is the possibility to generate multiple materials with varying structural properties and chemical functionalities by changing the combination of metal centers and organic linkers during the synthesis. This leads to a large diversity of materials with various pore sizes and shapes that can be efficiently used for CO2 separations. Since the number of synthesized MOFs has already reached to several thousand, experimental investigation of each MOF at the lab-scale is not practical. High-throughput computational screening of MOFs is a great opportunity to identify the best materials for CO2 separation and to gain molecular-level insights into the structure-performance relationships. This type of knowledge can be used to design new materials with the desired structural features that can lead to extraordinarily high CO2 selectivities. In this mini-review, we focused on developments in high-throughput molecular simulations of MOFs for CO2 separations. After reviewing the current studies on this topic, we discussed the opportunities and challenges in the field and addressed the potential future developments.

Impact of optimized mixing heights on simulated regional atmospheric transport of CO2

Directory of Open Access Journals (Sweden)

R. Kretschmer

2014-07-01

Full Text Available The mixing height (MH is a crucial parameter in commonly used transport models that proportionally affects air concentrations of trace gases with sources/sinks near the ground and on diurnal scales. Past synthetic data experiments indicated the possibility to improve tracer transport by minimizing errors of simulated MHs. In this paper we evaluate a method to constrain the Lagrangian particle dispersion model STILT (Stochastic Time-Inverted Lagrangian Transport with MH diagnosed from radiosonde profiles using a bulk Richardson method. The same method was used to obtain hourly MHs for the period September/October 2009 from the Weather Research and Forecasting (WRF model, which covers the European continent at 10 km horizontal resolution. Kriging with external drift (KED was applied to estimate optimized MHs from observed and modelled MHs, which were used as input for STILT to assess the impact on CO2 transport. Special care has been taken to account for uncertainty in MH retrieval in this estimation process. MHs and CO2 concentrations were compared to vertical profiles from aircraft in situ data. We put an emphasis on testing the consistency of estimated MHs to observed vertical mixing of CO2. Modelled CO2 was also compared with continuous measurements made at Cabauw and Heidelberg stations. WRF MHs were significantly biased by ~10–20% during day and ~40–60% during night. Optimized MHs reduced this bias to ~5% with additional slight improvements in random errors. The KED MHs were generally more consistent with observed CO2 mixing. The use of optimized MHs had in general a favourable impact on CO2 transport, with bias reductions of 5–45% (day and 60–90% (night. This indicates that a large part of the found CO2 model–data mismatch was indeed due to MH errors. Other causes for CO2 mismatch are discussed. Applicability of our method is discussed in the context of CO2 inversions at regional scales.

Impact of optimized mixing heights on simulated regional atmospheric transport of CO2

International Nuclear Information System (INIS)

Kretschmer, R.; Gerbig, C.; Karstens, U.; Biavati, G.; Vermeulen, A.; Vogel, E.; Hammer, S.; Totsche, K.U.

2014-01-01

The mixing height (MH) is a crucial parameter in commonly used transport models that proportionally affects air concentrations of trace gases with sources/sinks near the ground and on diurnal scales. Past synthetic data experiments indicated the possibility to improve tracer transport by minimizing errors of simulated MHs. In this paper we evaluate a method to constrain the Lagrangian particle dispersion model STILT (Stochastic Time-Inverted Lagrangian Transport) with MH diagnosed from radiosonde profiles using a bulk Richardson method. The same method was used to obtain hourly MHs for the period September/October 2009 from the Weather Research and Forecasting (WRF) model, which covers the European continent at 10 km horizontal resolution. Kriging with external drift (KED) was applied to estimate optimized MHs from observed and modelled MHs, which were used as input for STILT to assess the impact on CO 2 transport. Special care has been taken to account for uncertainty in MH retrieval in this estimation process.MHs and CO 2 concentrations were compared to vertical profiles from aircraft in situ data.We put an emphasis on testing the consistency of estimated MHs to observed vertical mixing of CO 2 . Modelled CO 2 was also compared with continuous measurements made at Cabauw and Heidelberg stations. WRF MHs were significantly biased by 10-20% during day and 40-60% during night. Optimized MHs reduced this bias to 5% with additional slight improvements in random errors. The KED MHs were generally more consistent with observed CO 2 mixing. The use of optimized MHs had in general a favourable impact on CO 2 transport, with bias reductions of 5-45% (day) and 60-90% (night). This indicates that a large part of the found CO 2 model-data mismatch was indeed due to MH errors. Other causes for CO 2 mismatch are discussed. Applicability of our method is discussed in the context of CO 2 inversions at regional scales. (authors)

Thermodynamic simulation of CO{sub 2} capture for an IGCC power plant using the calcium looping cycle

Energy Technology Data Exchange (ETDEWEB)

Li, Y. [National Engineering Laboratory for Coal-Burning Pollutant Emission Reduction, Shandong University, Jinan (China); Zhao, C.; Ren, Q. [School of Energy and Environment, Southeast University, Nanjing (China)

2011-06-15

A CO{sub 2} capture process for an integrated gasification combined cycle (IGCC) power plant using the calcium looping cycle was proposed. The CO{sub 2} capture process using natural and modified limestone was simulated and investigated with the software package Aspen Plus. It incorporated a fresh feed of sorbent to compensate for the decay in CO{sub 2} capture activity during long-term cycles. The sorbent flow ratios have significant effect on the CO{sub 2} capture efficiency and net efficiency of the CO{sub 2} capture system. The IGCC power plant, using the modified limestone, exhibits higher CO{sub 2} capture efficiency than that using the natural limestone at the same sorbent flow ratios. The system net efficiency using the natural and modified limestones achieves 41.7% and 43.1%, respectively, at the CO{sub 2} capture efficiency of 90% without the effect of sulfation. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

CO 2 adsorption in mono-, di- and trivalent cation-exchanged metal-organic frameworks: A molecular simulation study

KAUST Repository

Chen, Yifei

2012-02-28

A molecular simulation study is reported for CO 2 adsorption in rho zeolite-like metal-organic framework (rho-ZMOF) exchanged with a series of cations (Na +, K +, Rb +, Cs +, Mg 2+, Ca 2+, and Al 3+). The isosteric heat and Henry\\'s constant at infinite dilution increase monotonically with increasing charge-to-diameter ratio of cation (Cs + < Rb + < K + < Na + < Ca 2+ < Mg 2+ < Al 3+). At low pressures, cations act as preferential adsorption sites for CO 2 and the capacity follows the charge-to-diameter ratio. However, the free volume of framework becomes predominant with increasing pressure and Mg-rho-ZMOF appears to possess the highest saturation capacity. The equilibrium locations of cations are observed to shift slightly upon CO 2 adsorption. Furthermore, the adsorption selectivity of CO 2/H 2 mixture increases as Cs + < Rb + < K + < Na + < Ca 2+ < Mg 2+ ≈ Al 3+. At ambient conditions, the selectivity is in the range of 800-3000 and significantly higher than in other nanoporous materials. In the presence of 0.1% H 2O, the selectivity decreases drastically because of the competitive adsorption between H 2O and CO 2, and shows a similar value in all of the cation-exchanged rho-ZMOFs. This simulation study provides microscopic insight into the important role of cations in governing gas adsorption and separation, and suggests that the performance of ionic rho-ZMOF can be tailored by cations. © 2012 American Chemical Society.

Well technologies for CO2 geological storage: CO2-resistant cement

International Nuclear Information System (INIS)

Barlet-Gouedard, V.; Rimmele, G.; Porcherie, O.; Goffe, B.

2007-01-01

Storing carbon dioxide (CO 2 ) underground is considered the most effective way for long-term safe and low-cost CO 2 sequestration. This recent application requires long-term well-bore integrity. A CO 2 leakage through the annulus may occur much more rapidly than geologic leakage through the formation rock, leading to economic loss, reduction of CO 2 storage efficiency, and potential compromise of the field for storage. The possibility of such leaks raises considerable concern about the long-term well-bore isolation and the durability of hydrated cement that is used to isolate the annulus across the producing/injection intervals in CO 2 -storage wells. We propose a new experimental procedure and methodology to study reactivity of CO 2 -Water-Cement systems in simulating the interaction of the set cement with injected supercritical CO 2 under downhole conditions. The conditions of experiments are 90 deg. C under 280 bars. The evolution of mechanical, physical and chemical properties of Portland cement with time is studied up to 6 months. The results are compared to equivalent studies on a new CO 2 -resistant material; the comparison shows significant promise for this new material. (authors)

Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH{sub 4}/H{sub 2} and CO{sub 2}/CH{sub 4} Mixtures in ZIFs

Energy Technology Data Exchange (ETDEWEB)

Liu, Jinchen; Keskin, Seda; Sholl, David S; Johnson, J. Karl

2011-05-01

Adsorption and diffusion of CO{sub 2}/CH{sub 4} and CH{sub 4}/H{sub 2} mixtures were computed in zeolite imidazolate frameworks (ZIFs), ZIF-68 and ZIF-70, using atomically detailed simulations. Adsorption selectivity, diffusion selectivity, and membrane selectivity of ZIFs were calculated based on the results of atomistic simulations. Mixture adsorption isotherms predicted by the ideal adsorbed solution theory agree well with the results of molecular simulations for both ZIFs. Mixture diffusivity calculations indicate that diffusion of CH{sub 4} is increased with increasing concentration of H{sub 2} in the CH{sub 4}/H{sub 2} mixture, while the diffusivity of H{sub 2} decreases with increasing CH{sub 4} concentration. In contrast, the diffusivity of CH{sub 4} is essentially independent of the concentration of CO{sub 2} in the CO{sub 2}/CH{sub 4} mixture, while CO{sub 2} diffusivity decreases with increased CH{sub 4} loading, even though the diffusivity of CH{sub 4} is substantially larger than that of CO{sub 2}. This unusual behavior can be explained in terms of differences in adsorption site preferences due to charge–quadrupole interactions.

Water-use responses of 'living fossil' conifers to CO2 enrichment in a simulated Cretaceous polar environment.

Science.gov (United States)

Llorens, Laura; Osborne, Colin P; Beerling, David J

2009-07-01

During the Mesozoic, the polar regions supported coniferous forests that experienced warm climates, a CO(2)-rich atmosphere and extreme seasonal variations in daylight. How the interaction between the last two factors might have influenced water use of these conifers was investigated. An experimental approach was used to test the following hypotheses: (1) the expected beneficial effects of elevated [CO(2)] on water-use efficiency (WUE) are reduced or lost during the 24-h light of the high-latitude summer; and (2) elevated [CO(2)] reduces plant water use over the growing season. Measurements of leaf and whole-plant gas exchange, and leaf-stable carbon isotope composition were made on one evergreen (Sequoia sempervirens) and two deciduous (Metasequoia glyptostroboides and Taxodium distichum) 'living fossil' coniferous species after 3 years' growth in controlled-environment simulated Cretaceous Arctic (69 degrees N) conditions at either ambient (400 micromol mol(-1)) or elevated (800 micromol mol(-1)) [CO(2)]. Stimulation of whole-plant WUE (WUE(P)) by CO(2) enrichment was maintained over the growing season for the three studied species but this pattern was not reflected in patterns of WUE inferred from leaf-scale gas exchange measurements (iWUE(L)) and delta(13)C of foliage (tWUE(L)). This response was driven largely by increased rates of carbon uptake, because there was no overall CO(2) effect on daily whole-plant transpiration or whole-plant water loss integrated over the study period. Seasonal patterns of tWUE(L) differed from those measured for iWUE(L). The results suggest caution against over simplistic interpretations of WUE(P) based on leaf isotopic composition. The data suggest that the efficiency of whole-tree water use may be improved by CO(2) enrichment in a simulated high-latitude environment, but that transpiration is relatively insensitive to atmospheric CO(2) in the living fossil species investigated.

Simulated 21st century's increase in oceanic suboxia by CO2-enhanced biotic carbon export

Science.gov (United States)

Oschlies, Andreas; Schulz, Kai G.; Riebesell, Ulf; Schmittner, Andreas

2008-12-01

The primary impacts of anthropogenic CO2 emissions on marine biogeochemical cycles predicted so far include ocean acidification, global warming induced shifts in biogeographical provinces, and a possible negative feedback on atmospheric CO2 levels by CO2-fertilized biological production. Here we report a new potentially significant impact on the oxygen-minimum zones of the tropical oceans. Using a model of global climate, ocean circulation, and biogeochemical cycling, we extrapolate mesocosm-derived experimental findings of a pCO2-sensitive increase in biotic carbon-to-nitrogen drawdown to the global ocean. For a simulation run from the onset of the industrial revolution until A.D. 2100 under a "business-as-usual" scenario for anthropogenic CO2 emissions, our model predicts a negative feedback on atmospheric CO2 levels, which amounts to 34 Gt C by the end of this century. While this represents a small alteration of the anthropogenic perturbation of the carbon cycle, the model results reveal a dramatic 50% increase in the suboxic water volume by the end of this century in response to the respiration of excess organic carbon formed at higher CO2 levels. This is a significant expansion of the marine "dead zones" with severe implications not only for all higher life forms but also for oxygen-sensitive nutrient recycling and, hence, for oceanic nutrient inventories.

Functional response of a near-surface soil microbial community to a simulated underground CO2 storage leak.

Science.gov (United States)

Morales, Sergio E; Holben, William E

2013-01-01

Understanding the impacts of leaks from geologic carbon sequestration, also known as carbon capture and storage, is key to developing effective strategies for carbon dioxide (CO2) emissions management and mitigation of potential negative effects. Here, we provide the first report on the potential effects of leaks from carbon capture and storage sites on microbial functional groups in surface and near-surface soils. Using a simulated subsurface CO2 storage leak scenario, we demonstrate how CO2 flow upward through the soil column altered both the abundance (DNA) and activity (mRNA) of microbial functional groups mediating carbon and nitrogen transformations. These microbial responses were found to be seasonally dependent and correlated to shifts in atmospheric conditions. While both DNA and mRNA levels were affected by elevated CO2, they did not react equally, suggesting two separate mechanisms for soil microbial community response to high CO2 levels. The results did not always agree with previous studies on elevated atmospheric (rather than subsurface) CO2 using FACE (Free-Air CO2 Enrichment) systems, suggesting that microbial community response to CO2 seepage from the subsurface might differ from its response to atmospheric CO2 increases.

Free energy landscape of electrocatalytic CO2 reduction to CO on aqueous FeN4 center embedded graphene studied by ab initio molecular dynamics simulations

Science.gov (United States)

Sheng, Tian; Sun, Shi-Gang

2017-11-01

Experiments have found that the porphyrin-like FeN4 site in Fe-N-C materials is highly efficient for the electrochemical reduction of CO2 into CO. In this work, we investigated the reduction mechanisms on FeN4 embedded graphene layer catalyst with some explicit water molecules by combining the constrained ab initio molecular dynamics simulations and thermodynamic integrations. The reaction free energy and electron transfer in each elementary step were identified. The initial CO2 activation was identified to go through the first electron transfer to form adsorbed CO2- anion and the CO desorption was the rate limiting step in the overall catalytic cycle.

Reservoir simulation with the cubic plus (cross-) association equation of state for water, CO2, hydrocarbons, and tracers

Science.gov (United States)

Moortgat, Joachim

2018-04-01

This work presents an efficient reservoir simulation framework for multicomponent, multiphase, compressible flow, based on the cubic-plus-association (CPA) equation of state (EOS). CPA is an accurate EOS for mixtures that contain non-polar hydrocarbons, self-associating polar water, and cross-associating molecules like methane, ethane, unsaturated hydrocarbons, CO2, and H2S. While CPA is accurate, its mathematical formulation is highly non-linear, resulting in excessive computational costs that have made the EOS unfeasible for large scale reservoir simulations. This work presents algorithms that overcome these bottlenecks and achieve an efficiency comparable to the much simpler cubic EOS approach. The main applications that require such accurate phase behavior modeling are 1) the study of methane leakage from high-pressure production wells and its potential impact on groundwater resources, 2) modeling of geological CO2 sequestration in brine aquifers when one is interested in more than the CO2 and H2O components, e.g. methane, other light hydrocarbons, and various tracers, and 3) enhanced oil recovery by CO2 injection in reservoirs that have previously been waterflooded or contain connate water. We present numerical examples of all those scenarios, extensive validation of the CPA EOS with experimental data, and analyses of the efficiency of our proposed numerical schemes. The accuracy, efficiency, and robustness of the presented phase split computations pave the way to more widespread adoption of CPA in reservoir simulators.

Simulating the Snowball Stratosphere and Its Influence On CO2 Inference

Science.gov (United States)

Graham, R. J.; Shaw, T.; Abbot, D. S.

2017-12-01

According to the snowball Earth hypothesis, a large quantity of CO2 must build up during an event in order to cause eventual deglaciation. One prediction of this model is a depletion in atmospheric oxygen-17 as a result of stratospheric chemical reactions, which has been observed in preserved barite minerals. This represents one of the most dramatic and compelling pieces of evidence in support of the snowball Earth hypothesis. The inference of anomalous atmospheric oxygen-17 based on measurements of barite minerals, however, was made by assuming that the stratosphere-troposphere mass exchange rate and mixing within the stratosphere were the same as the present. In this contribution we test these assumptions with simulations of modern and snowball atmospheric conditions using the global climate model ECHAM5. Our simulations are still running, but we will have results to report by December.

An Integrated Capillary, Buoyancy, and Viscous-Driven Model for Brine/CO2Relative Permeability in a Compositional and Parallel Reservoir Simulator

KAUST Repository

Kong, X.; Delshad, M.; Wheeler, M. F.

2012-01-01

The effectiveness of CO2 storage in the saline aquifers is governed by the interplay of capillary, viscous, and buoyancy forces. Recent experimental study reveals the impact of pressure, temperature, and salinity on interfacial tension (IFT) between CO2 and brine. The dependence of CO2-brine relative permeability and capillary pressure on pressure (IFT) is also clearly evident in published experimental results. Improved understanding of the mechanisms that control the migration and trapping of CO2 in subsurface is crucial to design future storage projects that warrant long-term and safe containment. Simulation studies ignoring the buoyancy and also variation in interfacial tension and the effect on the petrophysical properties such as trapped CO2 saturations, relative permeability, and capillary pressure have a poor chance of making accurate predictions of CO2 injectivity and plume migration. We have developed and implemented a general relative permeability model that combines effects of pressure gradient, buoyancy, and IFT in an equation of state (EOS) compositional and parallel simulator. The significance of IFT variations on CO2 migration and trapping is assessed.

An Integrated Capillary, Buoyancy, and Viscous-Driven Model for Brine/CO2Relative Permeability in a Compositional and Parallel Reservoir Simulator

KAUST Repository

Kong, X.

2012-11-03

The effectiveness of CO2 storage in the saline aquifers is governed by the interplay of capillary, viscous, and buoyancy forces. Recent experimental study reveals the impact of pressure, temperature, and salinity on interfacial tension (IFT) between CO2 and brine. The dependence of CO2-brine relative permeability and capillary pressure on pressure (IFT) is also clearly evident in published experimental results. Improved understanding of the mechanisms that control the migration and trapping of CO2 in subsurface is crucial to design future storage projects that warrant long-term and safe containment. Simulation studies ignoring the buoyancy and also variation in interfacial tension and the effect on the petrophysical properties such as trapped CO2 saturations, relative permeability, and capillary pressure have a poor chance of making accurate predictions of CO2 injectivity and plume migration. We have developed and implemented a general relative permeability model that combines effects of pressure gradient, buoyancy, and IFT in an equation of state (EOS) compositional and parallel simulator. The significance of IFT variations on CO2 migration and trapping is assessed.

Effect of incident beam and diffuse radiation on par absorption, photosynthesis and transpiration of sitka spruce - a simulation study

International Nuclear Information System (INIS)

Wang, Y.P.; Jarvis, P.G.

1990-01-01

A simulation model, Maestro, is used to study the influence of beam fraction in the incident radiation and the radiance distribution of the sky diffuse radiation on PAR absorption, photosynthesis and transpiration of a Sitka spruce (Picea sitchensis (Bong.) Carr) tree crown. It is concluded that inaccurate separation of beam and diffuse radiation leads to significant errors in estimating the amounts of PAR absorbed, photosynthesis and transpiration by a tree in the stand. Much more attention should be paid to adequate descriptions of the radiance distribution of the sky diffuse radiation under different sky conditions. A useful approach is proposed for simulating the incident global radiaiton in a physiological, process-based model

Explaining CO2 fluctuations observed in snowpacks

Science.gov (United States)

Graham, Laura; Risk, David

2018-02-01

Winter soil carbon dioxide (CO2) respiration is a significant and understudied component of the global carbon (C) cycle. Winter soil CO2 fluxes can be surprisingly variable, owing to physical factors such as snowpack properties and wind. This study aimed to quantify the effects of advective transport of CO2 in soil-snow systems on the subdiurnal to diurnal (hours to days) timescale, use an enhanced diffusion model to replicate the effects of CO2 concentration depletions from persistent winds, and use a model-measure pairing to effectively explore what is happening in the field. We took continuous measurements of CO2 concentration gradients and meteorological data at a site in the Cape Breton Highlands of Nova Scotia, Canada, to determine the relationship between wind speeds and CO2 levels in snowpacks. We adapted a soil CO2 diffusion model for the soil-snow system and simulated stepwise changes in transport rate over a broad range of plausible synthetic cases. The goal was to mimic the changes we observed in CO2 snowpack concentration to help elucidate the mechanisms (diffusion, advection) responsible for observed variations. On subdiurnal to diurnal timescales with varying winds and constant snow levels, a strong negative relationship between wind speed and CO2 concentration within the snowpack was often identified. Modelling clearly demonstrated that diffusion alone was unable to replicate the high-frequency CO2 fluctuations, but simulations using above-atmospheric snowpack diffusivities (simulating advective transport within the snowpack) reproduced snow CO2 changes of the observed magnitude and speed. This confirmed that wind-induced ventilation contributed to episodic pulsed emissions from the snow surface and to suppressed snowpack concentrations. This study improves our understanding of winter CO2 dynamics to aid in continued quantification of the annual global C cycle and demonstrates a preference for continuous wintertime CO2 flux measurement systems.

Improved solar-driven photocatalytic performance of Ag_2CO_3/(BiO)_2CO_3 prepared in-situ

International Nuclear Information System (INIS)

Zhong, Junbo; Li, Jianzhang; Huang, Shengtian; Cheng, Chaozhu; Yuan, Wei; Li, Minjiao; Ding, Jie

2016-01-01

Highlights: • Ag_2CO_3/(BiO)_2CO_3 photocatalysts were prepared in-situ. • The photo-induced charge separation rate has been greatly increased. • The photocatalytic activity has been greatly promoted. - Abstract: Ag_2CO_3/(BiO)_2CO_3 composites have been fabricated in-situ via a facile parallel flaw co-precipitation method. The specific surface area, structure, morphology, and the separation rate of photo-induced charge pairs of the photocatalysts were characterized by Brunauer–Emmett–Teller (BET) method, X-ray diffraction (XRD), UV–vis diffuse reflectance spectroscopy(DRS), scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), and surface photovoltage (SPV) spectroscopy, respectively. XRD patterns and DRS demonstrated that Ag_2CO_3 has no effect on the crystal phase and bandgap of (BiO)_2CO_3. The existence of Ag_2CO_3 in the composites enhances the separation rate of photo-induced charge pairs of the photocatalysts. The photocatalytic performance of Ag_2CO_3/(BiO)_2CO_3 was evaluated by the decolorization of methyl orange (MO) aqueous solution under simulated solar irradiation. It was found that the simulated solar-induced photocatalytic activity of Ag_2CO_3/(BiO)_2CO_3 copmposites was significantly improved, which was mainly attributed to the enhanced surface area and the separation rate of photo-induced charge pairs.

Multiphase, multicomponent simulations and experiments of reactive flow, relevant for combining geologic CO2 sequestration with geothermal energy capture

Science.gov (United States)

Saar, Martin O.

2011-11-01

Understanding the fluid dynamics of supercritical carbon dioxide (CO2) in brine- filled porous media is important for predictions of CO2 flow and brine displacement during geologic CO2 sequestration and during geothermal energy capture using sequestered CO2 as the subsurface heat extraction fluid. We investigate multiphase fluid flow in porous media employing particle image velocimetry experiments and lattice-Boltzmann fluid flow simulations at the pore scale. In particular, we are interested in the motion of a drop (representing a CO2 bubble) through an orifice in a plate, representing a simplified porous medium. In addition, we study single-phase/multicomponent reactive transport experimentally by injecting water with dissolved CO2 into rocks/sediments typically considered for CO2 sequestration to investigate how resultant fluid-mineral reactions modify permeability fields. Finally, we investigate numerically subsurface CO2 and heat transport at the geologic formation scale.

STOMP Subsurface Transport Over Multiple Phases: STOMP-CO2 and STOMP-CO2e Guide: Version 1.0

Energy Technology Data Exchange (ETDEWEB)

White, Mark D.; Bacon, Diana H.; McGrail, B. Peter; Watson, David J.; White, Signe K.; Zhang, Z. F.

2012-04-03

This STOMP (Subsurface Transport Over Multiple Phases) guide document describes the theory, use, and application of the STOMP-CO2 and STOMP-CO2e operational modes. These operational modes of the STOMP simulator are configured to solve problems involving the sequestration of CO2 in geologic saline reservoirs. STOMP-CO2 is the isothermal version and STOMP-CO2e is the nonisothermal version. These core operational modes solve the governing conservation equations for component flow and transport through geologic media; where, the STOMP-CO2 components are water, CO2 and salt and the STOMP-CO2e operational mode also includes an energy conservation equation. Geochemistry can be included in the problem solution via the ECKEChem (Equilibrium-Conservation-Kinetic-Equation Chemistry) module, and geomechanics via the EPRMech (Elastic-Plastic-Rock Mechanics) module. This addendum is designed to provide the new user with a full guide for the core capabilities of the STOMP-CO2 and -CO2e simulators, and to provide the experienced user with a quick reference on implementing features. Several benchmark problems are provided in this addendum, which serve as starting points for developing inputs for more complex problems and as demonstrations of the simulator’s capabilities.

CO 2 adsorption in mono-, di- and trivalent cation-exchanged metal-organic frameworks: A molecular simulation study

KAUST Repository

Chen, Yifei; Nalaparaju, Anjaiah; Eddaoudi, Mohamed; JIANG, Jianwen

2012-01-01

A molecular simulation study is reported for CO 2 adsorption in rho zeolite-like metal-organic framework (rho-ZMOF) exchanged with a series of cations (Na +, K +, Rb +, Cs +, Mg 2+, Ca 2+, and Al 3+). The isosteric heat and Henry's constant

Methane and CO2 Adsorption and Transport in Carbon-based Systems from Experiments and Molecular Simulation

Science.gov (United States)

Wilcox, Jennifer; Firouzi, Mahnaz; Rupp, Erik; Haghapanah, Reza; Wang, Beibei

2013-04-01

Carbon capture and sequestration is one strategy that could potentially mitigate gigatons of CO2 emissions per year; however, technical obstacles have thus far hindered wide-scale deployment of this strategy. To design efficient and reliable strategies for either carbon capture or sequestration at the full-scale, one needs to understand the chemical and physical properties of CO2 and its interaction with its local surroundings at the molecular-scale. To investigate the chemical and physical properties of CO2 and its local surroundings at the molecular-scale, surface characterization studies are carried out alongside theoretical model efforts. Experimental investigation of CO2 interactions with organic-based porous materials ranging in complexity from functionalized graphene and activated carbon to various-rank coal and gas shale samples to create a set of realistic models that take into account both surface and pore heterogeneity. Integration of theory and experiments takes place to allow for the relevant physics at the molecular-level to be revealed. Determining adsorption and transport phenomena of CO2 (and mixtures, including H2O, and CH4) within the model pore systems can be used to understand the complex pore matrices of carbon-based sorbents, coal, and the organic components of gas shale that are crucial to determining their carbon capture or sequestration potential. Non-equilibrium molecular dynamics (NEMD) simulations of pure carbon dioxide, methane, helium and their mixtures have been carried out in carbon slit pores to investigate gas slippage and Klinkenberg effects in the organic matrices of coal and gas shale rocks. NEMD techniques are ideally suited for the experimental situation in which an external driving force, such as a chemical potential or pressure gradient, are applied on the system. Simulations have been conducted to determine the effect of pore size and exposure to an external potential on the velocity profile and slip-stick boundary

Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite.

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Yu, Song; Bo, Jiang; Jiahong, Li

2017-09-16

The mechanism for the competitive adsorption of CH 4 and CO 2 on coal vitrinite (DV-8, maximum vitrinite reflectance R o,max  = 0.58%) was revealed through simulation and experimental methods. A saturated state was reached after absorbing 17 CH 4 or 22 CO 2 molecules per DV-8 molecule. The functional groups (FGs) on the surface of the vitrinite can be ranked in order of decreasing CH 4 and CO 2 adsorption ability as follows: [-CH 3 ] > [-C=O] > [-C-O-C-] > [-COOH] and [-C-O-C-] > [-C=O] > [-CH 3 ] > [-COOH]. CH 4 and CO 2 distributed as aggregations and they were both adsorbed at the same sites on vitrinite, indicating that CO 2 can replace CH 4 by occupying the main adsorption sites for CH 4 -vitrinite. High temperatures are not conducive to the adsorption of CH 4 and CO 2 on vitrinite. According to the results of density functional theory (DFT) and grand canonical Monte Carlo (GCMC) calculations, vitrinite has a higher adsorption capacity for CO 2 than for CH 4 , regardless of whether a single-component or binary adsorbate is considered. The equivalent adsorption heat (EAH) of CO 2 -vitrinite (23.02-23.17) is higher than that of CH 4 -vitrinite (9.04-9.40 kJ/mol). The EAH of CO 2 -vitrinite decreases more rapidly with increasing temperature than the EAH of CH 4 -vitrinite does, indicating in turn that the CO 2 -vitrinite bond weakens more quickly with increasing temperature than the CH 4 -vitrinite bond does. Simulation data were found to be in good accord with the corresponding experimental results.

Protease-activated receptor 2 (PAR2) is upregulated by Acanthamoeba plasminogen activator (aPA) and induces proinflammatory cytokine in human corneal epithelial cells.

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Tripathi, Trivendra; Abdi, Mahshid; Alizadeh, Hassan

2014-05-29

Acanthamoeba plasminogen activator (aPA) is a serine protease elaborated by Acanthamoeba trophozoites that facilitates the invasion of trophozoites to the host and contributes to the pathogenesis of Acanthamoeba keratitis (AK). The aim of this study was to explore if aPA stimulates proinflammatory cytokine in human corneal epithelial (HCE) cells via the protease-activated receptors (PARs) pathway. Acanthamoeba castellanii trophozoites were grown in peptone-yeast extract glucose for 7 days, and the supernatants were collected and centrifuged. The aPA was purified using the fast protein liquid chromatography system, and aPA activity was determined by zymography assays. Human corneal epithelial cells were incubated with or without aPA (100 μg/mL), PAR1 agonists (thrombin, 10 μM; TRAP-6, 10 μM), and PAR2 agonists (SLIGRL-NH2, 100 μM; AC 55541, 10 μM) for 24 and 48 hours. Inhibition of PAR1 and PAR2 involved preincubating the HCE cells for 1 hour with the antagonist of PAR1 (SCH 79797, 60 μM) and PAR2 (FSLLRY-NH2, 100 μM) with or without aPA. Human corneal epithelial cells also were preincubated with PAR1 and PAR2 antagonists and then incubated with or without PAR1 agonists (thrombin and TRAP-6) and PAR2 agonists (SLIGRL-NH2 and AC 55541). Expression of PAR1 and PAR2 was examined by quantitative RT-PCR (qRT-PCR), flow cytometry, and immunocytochemistry. Interleukin-8 expression was quantified by qRT-PCR and ELISA. Human corneal epithelial cells constitutively expressed PAR1 and PAR2 mRNA. Acanthamoeba plasminogen activator and PAR2 agonists significantly upregulated PAR2 mRNA expression (1- and 2-fold, respectively) (P aPA, and PAR2 agonists induced PAR2 mRNA expression in HCE cells (P aPA, significantly upregulated PAR1 mRNA expression, which was significantly inhibited by PAR1 antagonist in HCE cells. Acanthamoeba plasminogen activator and PAR2 agonists stimulated IL-8 mRNA expression and protein production, which is significantly diminished by PAR2 antagonist

TMAP-7 simulation of D2 thermal release data from Be co-deposited layers

International Nuclear Information System (INIS)

Baldwin, M.J.; Schwarz-Selinger, T.; Yu, J.H.; Doerner, R.P.

2013-01-01

The efficacy of (1) bake-out at 513 K and 623 K, and (2) thermal transient (10 ms) loading to up to 1000 K, is explored for reducing D inventory in 1 μm thick Be–D (D/Be ∼0.1) co-deposited layers formed at 323 K for experiment (1) and ∼500 K for experiment (2). D release data from co-deposits are obtained by thermal desorption and used to validate a model input into the Tritium Migration and Analysis Program 7 (TMAP). In (1), good agreement with experiment is found for a TMAP model encorporating traps of activation energies, 0.80 eV and 0.98 eV, whereas an additional 2 eV trap was required to model experiment (2). Thermal release is found to be trap limited, but simulations are optimal when surface recombination is taken into account. Results suggest that thick built-up co-deposited layers will hinder ITER inventory control, and that bake periods (∼1 day) will be more effective in inventory reduction than transient thermal loading

TMAP-7 simulation of D2 thermal release data from Be co-deposited layers

Science.gov (United States)

Baldwin, M. J.; Schwarz-Selinger, T.; Yu, J. H.; Doerner, R. P.

2013-07-01

The efficacy of (1) bake-out at 513 K and 623 K, and (2) thermal transient (10 ms) loading to up to 1000 K, is explored for reducing D inventory in 1 μm thick Be-D (D/Be ˜0.1) co-deposited layers formed at 323 K for experiment (1) and ˜500 K for experiment (2). D release data from co-deposits are obtained by thermal desorption and used to validate a model input into the Tritium Migration & Analysis Program 7 (TMAP). In (1), good agreement with experiment is found for a TMAP model encorporating traps of activation energies, 0.80 eV and 0.98 eV, whereas an additional 2 eV trap was required to model experiment (2). Thermal release is found to be trap limited, but simulations are optimal when surface recombination is taken into account. Results suggest that thick built-up co-deposited layers will hinder ITER inventory control, and that bake periods (˜1 day) will be more effective in inventory reduction than transient thermal loading.

Density-Driven Flow Simulation in Anisotropic Porous Media: Application to CO2 Geological Sequestration

KAUST Repository

Negara, Ardiansyah

2014-04-21

Carbon dioxide (CO2) sequestration in saline aquifers is considered as one of the most viable and promising ways to reduce CO2 concentration in the atmosphere. CO2 is injected into deep saline formations at supercritical state where its density is smaller than the hosting brine. This motivates an upward motion and eventually CO2 is trapped beneath the cap rock. The trapped CO2 slowly dissolves into the brine causing the density of the mixture to become larger than the host brine. This causes gravitational instabilities that is propagated and magnified with time. In this kind of density-driven flows, the CO2-rich brines migrate downward while the brines with low CO2 concentration move upward. With respect to the properties of the subsurface aquifers, there are instances where saline formations can possess anisotropy with respect to their hydraulic properties. Such anisotropy can have significant effect on the onset and propagation of flow instabilities. Anisotropy is predicted to be more influential in dictating the direction of the convective flow. To account for permeability anisotropy, the method of multipoint flux approximation (MPFA) in the framework of finite differences schemes is used. The MPFA method requires more point stencil than the traditional two-point flux approximation (TPFA). For example, calculation of one flux component requires 6-point stencil and 18-point stencil in 2-D and 3-D cases, respectively. As consequence, the matrix of coefficient for obtaining the pressure fields will be quite complex. Therefore, we combine the MPFA method with the experimenting pressure field technique in which the problem is reduced to solving multitude of local problems and the global matrix of coefficients is constructed automatically, which significantly reduces the complexity. We present several numerical scenarios of density-driven flow simulation in homogeneous, layered, and heterogeneous anisotropic porous media. The numerical results emphasize the

Thermodynamic balance of photosynthesis and transpiration at increasing CO2 concentrations and rapid light fluctuations.

Science.gov (United States)

Marín, Dolores; Martín, Mercedes; Serrot, Patricia H; Sabater, Bartolomé

2014-02-01

Experimental and theoretical flux models have been developed to reveal the influence of sun flecks and increasing CO2 concentrations on the energy and entropy balances of the leaf. The rapid and wide range of fluctuations in light intensity under field conditions were simulated in a climatic gas exchange chamber and we determined the energy and entropy balance of the leaf based on radiation and gas exchange measurements. It was estimated that the energy of photosynthetic active radiation (PAR) accounts for half of transpiration, which is the main factor responsible for the exportation of the entropy generated in photosynthesis (Sg) out of the leaf in order to maintain functional the photosynthetic machinery. Although the response of net photosynthetic production to increasing concentrations of CO2 under fluctuating light is similar to that under continuous light, rates of transpiration respond slowly to changes of light intensity and are barely affected by the concentration of CO2 in the range of 260-495 ppm, in which net photosynthesis increases by more than 100%. The analysis of the results confirms that future increases of CO2 will improve the efficiency of the conversion of radiant energy into biomass, but will not reduce the contribution of plant transpiration to the leaf thermal balance. Copyright © 2013 The Authors. Published by Elsevier Ireland Ltd.. All rights reserved.

The Ohio River Valley CO2 Storage Project AEP Mountaineer Plant, West Virginia Numerical Simulation and Risk Assessment Report

Energy Technology Data Exchange (ETDEWEB)

Neeraj Gupta

2008-03-31

A series of numerical simulations of carbon dioxide (CO{sub 2}) injection were conducted as part of a program to assess the potential for geologic sequestration in deep geologic reservoirs (the Rose Run and Copper Ridge formations), at the American Electric Power (AEP) Mountaineer Power Plant outside of New Haven, West Virginia. The simulations were executed using the H{sub 2}O-CO{sub 2}-NaCl operational mode of the Subsurface Transport Over Multiple Phases (STOMP) simulator (White and Oostrom, 2006). The objective of the Rose Run formation modeling was to predict CO{sub 2} injection rates using data from the core analysis conducted on the samples. A systematic screening procedure was applied to the Ohio River Valley CO{sub 2} storage site utilizing the Features, Elements, and Processes (FEP) database for geological storage of CO{sub 2} (Savage et al., 2004). The objective of the screening was to identify potential risk categories for the long-term geological storage of CO{sub 2} at the Mountaineer Power Plant in New Haven, West Virginia. Over 130 FEPs in seven main classes were assessed for the project based on site characterization information gathered in a geological background study, testing in a deep well drilled on the site, and general site conditions. In evaluating the database, it was apparent that many of the items were not applicable to the Mountaineer site based its geologic framework and environmental setting. Nine FEPs were identified for further consideration for the site. These FEPs generally fell into categories related to variations in subsurface geology, well completion materials, and the behavior of CO{sub 2} in the subsurface. Results from the screening were used to provide guidance on injection system design, developing a monitoring program, performing reservoir simulations, and other risk assessment efforts. Initial work indicates that the significant FEPs may be accounted for by focusing the storage program on these potential issues. The

mTORC2 activation is regulated by the urokinase receptor (uPAR) in bladder cancer.

Science.gov (United States)

Hau, Andrew M; Leivo, Mariah Z; Gilder, Andrew S; Hu, Jing-Jing; Gonias, Steven L; Hansel, Donna E

2017-01-01

Mammalian target of rapamycin complex 2 (mTORC2) has been identified as a major regulator of bladder cancer cell migration and invasion. Upstream pathways that mediate mTORC2 activation remain poorly defined. Urokinase-type plasminogen activator receptor (uPAR) is a GPI-anchored membrane protein and known activator of cell-signaling. We identified increased uPAR expression in 94% of invasive human bladder cancers and in 54-71% of non-invasive bladder cancers, depending on grade. Normal urothelium was uPAR-immunonegative. Analysis of publicly available datasets identified uPAR gene amplification or mRNA upregulation in a subset of bladder cancer patients with reduced overall survival. Using biochemical approaches, we showed that uPAR activates mTORC2 in bladder cancer cells. Highly invasive bladder cancer cell lines, including T24, J82 and UM-UC-3 cells, showed increased uPAR mRNA expression and protein levels compared with the less aggressive cell lines, UROtsa and RT4. uPAR gene-silencing significantly reduced phosphorylation of Serine-473 in Akt, an mTORC2 target. uPAR gene-silencing also reduced bladder cancer cell migration and Matrigel invasion. S473 phosphorylation was observed by immunohistochemistry in human bladder cancers only when the tumors expressed high levels of uPAR. S473 phosphorylation was not controlled by uPAR in bladder cancer cell lines that are PTEN-negative; however, this result probably did not reflect altered mTORC2 regulation. Instead, PTEN deficiency de-repressed alternative kinases that phosphorylate S473. Our results suggest that uPAR and mTORC2 are components of a single cell-signaling pathway. Targeting uPAR or mTORC2 may be beneficial in patients with bladder cancer. Copyright © 2016. Published by Elsevier Inc.

Simulating the dispersion of NOx and CO2 in the city of Zurich at building resolving scale

Science.gov (United States)

Brunner, Dominik; Berchet, Antoine; Emmenegger, Lukas; Henne, Stephan; Müller, Michael

2017-04-01

Cities are emission hotspots for both greenhouse gases and air pollutants. They contribute about 70% of global greenhouse gas emissions and are home to a growing number of people potentially suffering from poor air quality in the urban environment. High-resolution atmospheric transport modelling of greenhouse gases and air pollutants at the city scale has, therefore, several important applications such as air pollutant exposure assessment, air quality forecasting, or urban planning and management. When combined with observations, it also has the potential to quantify emissions and monitor their long-term trends, which is the main motivation for the deployment of urban greenhouse gas monitoring networks. We have developed a comprehensive atmospheric modeling model system for the city of Zurich, Switzerland ( 600,000 inhabitants including suburbs), which is composed of the mesoscale model GRAMM simulating the flow in a larger domain around Zurich at 100 m resolution, and the nested high-resolution model GRAL simulating the flow and air pollutant dispersion in the city at building resolving (5-10 m) scale. Based on an extremely detailed emission inventory provided by the municipality of Zurich, we have simulated two years of hourly NOx and CO2 concentration fields across the entire city. Here, we present a detailed evaluation of the simulations against a comprehensive network of continuous monitoring sites and passive samplers for NOx and analyze the sensitivity of the results to the temporal variability of the emissions. Furthermore, we present first simulations of CO2 and investigate the challenges associated with CO2 sources not covered by the inventory such as human respiration and exchange fluxes with urban vegetation.

Development of an Advanced Simulator to Model Mobility Control and Geomechanics during CO{sub 2} Floods

Energy Technology Data Exchange (ETDEWEB)

Delshad, Mojdeh; Wheeler, Mary; Sepehrnoori, Kamy; Pope, Gary

2013-12-31

The simulator is an isothermal, three-dimensional, four-phase, compositional, equation-of– state (EOS) simulator. We have named the simulator UTDOE-CO2 capable of simulating various recovery processes (i.e., primary, secondary waterflooding, and miscible and immiscible gas flooding). We include both the Peng-Robinson EOS and the Redlich-Kwong EOS models. A Gibbs stability test is also included in the model to perform a phase identification test to consistently label each phase for subsequent property calculations such as relative permeability, viscosity, density, interfacial tension, and capillary pressure. Our time step strategy is based on an IMPEC-type method (implicit pressure and explicit concentration). The gridblock pressure is solved first using the explicit dating of saturation-dependent terms. Subsequently, the material balance equations are solved explicitly for the total concentration of each component. The physical dispersion term is also included in the governing equations. The simulator includes (1) several foam model(s) for gas mobility control, (2) compositional relative permeability models with the hysteresis option, (3) corner point grid and several efficient solvers, (4) geomechanics module to compute stress field as the result of CO{sub 2} injection/production, (5) the format of commercial visualization software, S3graf from Science-soft Ltd., was implemented for user friendly visualization of the simulation results. All tasks are completed and the simulator was fully tested and delivered to the DOE office including a user’s guide and several input files and the executable for Windows Pcs. We have published several SPE papers, presented several posters, and one MS thesis is completed (V. Pudugramam, 2013) resulting from this DOE funded project.

Molecular dynamics simulations of polyethers and a quaternary ammonium ionic liquid as CO2 absorbers

Science.gov (United States)

Cardoso, Piercarlo Fortunato; Fernandez, Juan S. L. C.; Lepre, Luiz Fernando; Ando, Rômulo Augusto; Costa Gomes, Margarida F.; Siqueira, Leonardo J. A.

2018-04-01

The properties of mixtures of butyltrimethylammonium bis(trifluoromethylsulfonyl)imide, [N4111][NTf2], with poly(ethyleneglycol) dimethyl ether, PEO, were described as a function of PEO chain size by molecular dynamics simulations. Both PEO chain size and mixture composition revealed to play a significant role in determining the structure and the dynamics of the fluids. The remarkably higher viscosity observed for mixtures composed by 0.25 mole fraction of PEO was attributed to the increase in the gauche population of OCCO dihedral of the polyether of longer chains. The negative solvation enthalpy (ΔsolH < 0) and entropy (ΔsolS < 0) revealed a favorable CO2 absorption by the neat and mixture systems. The CO2 absorption was higher in neat PEO, particularly considering longer chains. The gas solubility in the mixtures presented intermediate values in comparison to the neat PEO and neat ionic liquid. The CO2 solutions had their structures discussed in the light of the calculated radial and spatial distribution functions.

Carbon dioxide induced bubble formation in a CH4-CO2-H2O ternary system: a molecular dynamics simulation study.

Science.gov (United States)

Sujith, K S; Ramachandran, C N

2016-02-07

The extraction of methane from its hydrates using carbon dioxide involves the decomposition of the hydrate resulting in a CH4-CO2-H2O ternary solution. Using classical molecular dynamics simulations, we investigate the evolution of dissolved gas molecules in the ternary system at different concentrations of CO2. Various compositions considered in the present study resemble the solution formed during the decomposition of methane hydrates at the initial stages of the extraction process. We find that the presence of CO2 aids the formation of CH4 bubbles by causing its early nucleation. Elucidation of the composition of the bubble revealed that in ternary solutions with high concentration of CO2, mixed gas bubbles composed of CO2 and CH4 are formed. To understand the role of CO2 in the nucleation of CH4 bubbles, the structure of the bubble formed was analyzed, which revealed that there is an accumulation of CO2 at the interface of the bubble and the surrounding water. The aggregation of CO2 at the bubble-water interface occurs predominantly when the concentration of CO2 is high. Radial distribution function for the CH4-CO2 pair indicates that there is an increasingly favorable direct contact between dissolved CH4 and CO2 molecules in the bubble-water interface. It is also observed that the presence of CO2 at the interface results in the decrease in surface tension. Thus, CO2 leads to greater stability of the bubble-water interface thereby bringing down the critical size of the bubble nuclei. The results suggest that a rise in concentration of CO2 helps in the removal of dissolved CH4 thereby preventing the accumulation of methane in the liquid phase. Thus, the presence of CO2 is predicted to assist the decomposition of methane hydrates in the initial stages of the replacement process.

Numerical Simulation and Optimization of Enhanced Oil Recovery by the In Situ Generated CO2 Huff-n-Puff Process with Compound Surfactant

Directory of Open Access Journals (Sweden)

Yong Tang

2016-01-01

Full Text Available This paper presents the numerical investigation and optimization of the operating parameters of the in situ generated CO2 Huff-n-Puff method with compound surfactant on the performance of enhanced oil recovery. First, we conducted experiments of in situ generated CO2 and surfactant flooding. Next, we constructed a single-well radial 3D numerical model using a thermal recovery chemical flooding simulator to simulate the process of CO2 Huff-n-Puff. The activation energy and reaction enthalpy were calculated based on the reaction kinetics and thermodynamic models. The interpolation parameters were determined through history matching a series of surfactant core flooding results with the simulation model. The effect of compound surfactant on the Huff-n-Puff CO2 process was demonstrated via a series of sensitivity studies to quantify the effects of a number of operation parameters including the injection volume and mole concentration of the reagent, the injection rate, the well shut-in time, and the oil withdrawal rate. Based on the daily production rate during the period of Huff-n-Puff, a desirable agreement was shown between the field applications and simulated results.

CO2 dispersion modelling over Paris region within the CO2-MEGAPARIS project

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C. Lac

2013-05-01

Full Text Available Accurate simulation of the spatial and temporal variability of tracer mixing ratios over urban areas is a challenging and interesting task needed to be performed in order to utilise CO2 measurements in an atmospheric inverse framework and to better estimate regional CO2 fluxes. This study investigates the ability of a high-resolution model to simulate meteorological and CO2 fields around Paris agglomeration during the March field campaign of the CO2-MEGAPARIS project. The mesoscale atmospheric model Meso-NH, running at 2 km horizontal resolution, is coupled with the Town Energy Balance (TEB urban canopy scheme and with the Interactions between Soil, Biosphere and Atmosphere CO2-reactive (ISBA-A-gs surface scheme, allowing a full interaction of CO2 modelling between the surface and the atmosphere. Statistical scores show a good representation of the urban heat island (UHI with stronger urban–rural contrasts on temperature at night than during the day by up to 7 °C. Boundary layer heights (BLH have been evaluated on urban, suburban and rural sites during the campaign, and also on a suburban site over 1 yr. The diurnal cycles of the BLH are well captured, especially the onset time of the BLH increase and its growth rate in the morning, which are essential for tall tower CO2 observatories. The main discrepancy is a small negative bias over urban and suburban sites during nighttime (respectively 45 m and 5 m, leading to a few overestimations of nocturnal CO2 mixing ratios at suburban sites and a bias of +5 ppm. The diurnal CO2 cycle is generally well captured for all the sites. At the Eiffel tower, the observed spikes of CO2 maxima occur every morning exactly at the time at which the atmospheric boundary layer (ABL growth reaches the measurement height. At suburban ground stations, CO2 measurements exhibit maxima at the beginning and at the end of each night, when the ABL is fully contracted, with a strong spatio-temporal variability. A

High-Throughput Molecular Simulations of Metal Organic Frameworks for CO2 Separation: Opportunities and Challenges

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Ilknur Erucar

2018-02-01

Full Text Available Metal organic frameworks (MOFs have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and organic ligands. The most important advantage of MOFs over well-known porous materials is the possibility to generate multiple materials with varying structural properties and chemical functionalities by changing the combination of metal centers and organic linkers during the synthesis. This leads to a large diversity of materials with various pore sizes and shapes that can be efficiently used for CO2 separations. Since the number of synthesized MOFs has already reached to several thousand, experimental investigation of each MOF at the lab-scale is not practical. High-throughput computational screening of MOFs is a great opportunity to identify the best materials for CO2 separation and to gain molecular-level insights into the structure–performance relationships. This type of knowledge can be used to design new materials with the desired structural features that can lead to extraordinarily high CO2 selectivities. In this mini-review, we focused on developments in high-throughput molecular simulations of MOFs for CO2 separations. After reviewing the current studies on this topic, we discussed the opportunities and challenges in the field and addressed the potential future developments.

Water-use responses of ‘living fossil’ conifers to CO2 enrichment in a simulated Cretaceous polar environment

Science.gov (United States)

Llorens, Laura; Osborne, Colin P.; Beerling, David J.

2009-01-01

Background and Aims During the Mesozoic, the polar regions supported coniferous forests that experienced warm climates, a CO2-rich atmosphere and extreme seasonal variations in daylight. How the interaction between the last two factors might have influenced water use of these conifers was investigated. An experimental approach was used to test the following hypotheses: (1) the expected beneficial effects of elevated [CO2] on water-use efficiency (WUE) are reduced or lost during the 24-h light of the high-latitude summer; and (2) elevated [CO2] reduces plant water use over the growing season. Methods Measurements of leaf and whole-plant gas exchange, and leaf-stable carbon isotope composition were made on one evergreen (Sequoia sempervirens) and two deciduous (Metasequoia glyptostroboides and Taxodium distichum) ‘living fossil’ coniferous species after 3 years' growth in controlled-environment simulated Cretaceous Arctic (69°N) conditions at either ambient (400 µmol mol−1) or elevated (800 µmol mol−1) [CO2]. Key Results Stimulation of whole-plant WUE (WUEP) by CO2 enrichment was maintained over the growing season for the three studied species but this pattern was not reflected in patterns of WUE inferred from leaf-scale gas exchange measurements (iWUEL) and δ13C of foliage (tWUEL). This response was driven largely by increased rates of carbon uptake, because there was no overall CO2 effect on daily whole-plant transpiration or whole-plant water loss integrated over the study period. Seasonal patterns of tWUEL differed from those measured for iWUEL. The results suggest caution against over simplistic interpretations of WUEP based on leaf isotopic composition. Conclusions The data suggest that the efficiency of whole-tree water use may be improved by CO2 enrichment in a simulated high-latitude environment, but that transpiration is relatively insensitive to atmospheric CO2 in the living fossil species investigated. PMID:19447810

Short-term effects of CO2 leakage on the soil bacterial community in a simulated gas leakage scenario.

Science.gov (United States)

Ma, Jing; Zhang, Wangyuan; Zhang, Shaoliang; Zhu, Qianlin; Feng, Qiyan; Chen, Fu

2017-01-01

The technology of carbon dioxide (CO 2 ) capture and storage (CCS) has provided a new option for mitigating global anthropogenic emissions with unique advantages. However, the potential risk of gas leakage from CO 2 sequestration and utilization processes has attracted considerable attention. Moreover, leakage might threaten soil ecosystems and thus cannot be ignored. In this study, a simulation experiment of leakage from CO 2 geological storage was designed to investigate the short-term effects of different CO 2 leakage concentration (from 400 g m -2 day -1 to 2,000 g m -2 day -1 ) on soil bacterial communities. A shunt device and adjustable flow meter were used to control the amount of CO 2 injected into the soil. Comparisons were made between soil physicochemical properties, soil enzyme activities, and microbial community diversity before and after injecting different CO 2 concentrations. Increasing CO 2 concentration decreased the soil pH, and the largest variation ranged from 8.15 to 7.29 ( p soil CO 2 concentration increased. The dominant phylum in the soil samples was Proteobacteria , whose proportion rose rapidly from 28.85% to 67.93%. In addition, the proportion of Acidobacteria decreased from 19.64% to 9.29% ( p soil ecosystems.

Numerical Simulation of CO2 Flooding of Coalbed Methane Considering the Fluid-Solid Coupling Effect.

Directory of Open Access Journals (Sweden)

Jianjun Liu

Full Text Available CO2 flooding of coalbed methane (CO2-ECBM not only stores CO2 underground and reduces greenhouse gas emissions but also enhances the gas production ratio. This coupled process involves multi-phase fluid flow and coal-rock deformation, as well as processes such as competitive gas adsorption and diffusion from the coal matrix into fractures. A dual-porosity medium that consists of a matrix and fractures was built to simulate the flooding process, and a mathematical model was used to consider the competitive adsorption, diffusion and seepage processes and the interaction between flow and deformation. Due to the effects of the initial pressure and the differences in pressure variation during the production process, permeability changes caused by matrix shrinkage were spatially variable in the reservoir. The maximum value of permeability appeared near the production well, and the degree of rebound decreased with increasing distance from the production well.

Responses to atmospheric CO2 concentrations in crop simulation models: a review of current simple and semicomplex representations and options for model development.

Science.gov (United States)

Vanuytrecht, Eline; Thorburn, Peter J

2017-05-01

Elevated atmospheric CO 2 concentrations ([CO 2 ]) cause direct changes in crop physiological processes (e.g. photosynthesis and stomatal conductance). To represent these CO 2 responses, commonly used crop simulation models have been amended, using simple and semicomplex representations of the processes involved. Yet, there is no standard approach to and often poor documentation of these developments. This study used a bottom-up approach (starting with the APSIM framework as case study) to evaluate modelled responses in a consortium of commonly used crop models and illuminate whether variation in responses reflects true uncertainty in our understanding compared to arbitrary choices of model developers. Diversity in simulated CO 2 responses and limited validation were common among models, both within the APSIM framework and more generally. Whereas production responses show some consistency up to moderately high [CO 2 ] (around 700 ppm), transpiration and stomatal responses vary more widely in nature and magnitude (e.g. a decrease in stomatal conductance varying between 35% and 90% among models was found for [CO 2 ] doubling to 700 ppm). Most notably, nitrogen responses were found to be included in few crop models despite being commonly observed and critical for the simulation of photosynthetic acclimation, crop nutritional quality and carbon allocation. We suggest harmonization and consideration of more mechanistic concepts in particular subroutines, for example, for the simulation of N dynamics, as a way to improve our predictive understanding of CO 2 responses and capture secondary processes. Intercomparison studies could assist in this aim, provided that they go beyond simple output comparison and explicitly identify the representations and assumptions that are causal for intermodel differences. Additionally, validation and proper documentation of the representation of CO 2 responses within models should be prioritized. © 2017 John Wiley & Sons Ltd.

Frictional healing in simulated anhydrite fault gouges: effects of water and CO2

Science.gov (United States)

Pluymakers, Anne; Bakker, Elisenda; Samuelson, Jon; Spiers, Christopher

2014-05-01

Currently, depleted hydrocarbon reservoirs are in many ways considered ideal for storage of CO2 and other gases. Faults are of major importance to CO2 storage because of their potential as leakage pathways, and also due to the possible seismic risk associated with fault reactivation. Both in the Netherlands and worldwide, anhydrite-rich rocks are a common topseal for many potential storage sites, making it likely that crosscutting faults will contain fault gouges rich in anhydrite. In order to assess the likelihood of fault reactivation and/or fault leakage, it is important to have a thorough understanding of the fault strength, velocity dependence and of the potential to regain frictional strength after fault movement (healing behavior) of anhydrite fault gouge. Starting with a natural anhydrite (>95wt% CaSO4), with minor quantities of dolomite (direct shear experiments on simulated anhydrite fault gouges with both a slide-hold-slide and velocity-stepping sequences. Pore fluid phase was varied (air, vacuum, water, dry/wet CO2), and pressure and temperature conditions used are representative for potential CO2 storage sites, with an effective normal stress of 25 MPa, a temperature of 120°C and, where used, a pore fluid pressure of 15 MPa. First results indicate that frictional healing in anhydrite is strongly influenced by the presence of water. Dry fault gouges exhibit no measurable frictional healing for hold times up to 1 hour, whereas wet gouges show significant healing and stress relaxation, even for short duration hold periods (30s), suggesting a fluid-assisted process such as pressure solution might be of importance. Interestingly, while many materials exhibit a log-linear dependence of frictional drop on hold time (i.e. "Dieterich-type" healing), our results for wet gouge indicate a non-linear increase of frictional drop with increasing hold time. To determine if pressure solution controls frictional healing we will perform control experiments using a CaSO4

Daily variation in net primary production and net calcification in coral reef communities exposed to elevated pCO2

Directory of Open Access Journals (Sweden)

S. Comeau

2017-07-01

Full Text Available The threat represented by ocean acidification (OA for coral reefs has received considerable attention because of the sensitivity of calcifiers to changing seawater carbonate chemistry. However, most studies have focused on the organismic response of calcification to OA, and only a few have addressed community-level effects, or investigated parameters other than calcification, such as photosynthesis. Light (photosynthetically active radiation, PAR is a driver of biological processes on coral reefs, and the possibility that these processes might be perturbed by OA has important implications for community function. Here we investigate how CO2 enrichment affects the relationships between PAR and community net O2 production (Pnet, and between PAR and community net calcification (Gnet, using experiments on three coral communities constructed to match (i the back reef of Mo'orea, French Polynesia, (ii the fore reef of Mo'orea, and (iii the back reef of O'ahu, Hawaii. The results were used to test the hypothesis that OA affects the relationship between Pnet and Gnet. For the three communities tested, pCO2 did not affect the Pnet–PAR relationship, but it affected the intercept of the hyperbolic tangent curve fitting the Gnet–PAR relationship for both reef communities in Mo'orea (but not in O'ahu. For the three communities, the slopes of the linear relationships between Pnet and Gnet were not affected by OA, although the intercepts were depressed by the inhibitory effect of high pCO2 on Gnet. Our result indicates that OA can modify the balance between net calcification and net photosynthesis of reef communities by depressing community calcification, but without affecting community photosynthesis.

Molecular simulations of CO2 at interfaces

DEFF Research Database (Denmark)

Silvestri, Alessandro

trapping mechanisms that act over dierent time scales, where eectiveness is determined by phenomena that occur at the interfaces between CO2, pore uids and the pore surfaces. Solid theoretical understanding of the nanoscale interactions that result from the interplay of intermolecular and surface forces...... variety of conditions: pressure, temperature, pore solution salinity and various mineral surfaces. However, achieving representative subsurface conditions in experiments is challenging and reported data are aected by experimental uncertainties and sometimes are contradictory. Molecular modelling...... rock record and the formations are generally porous so their probable response to CO2 sequestration needs to be investigated. However, despite the large number of geologic sequestration publications on water{rock interactions over the last decade, studies on carbonate reservoirs remain scarce...

Gross primary production of a semiarid grassland is enhanced by six years of exposure to elevated atmospheric CO2, warming, and irrigation.

Science.gov (United States)

Ryan, E.; Ogle, K.; Peltier, D.; Williams, D. G.; Pendall, E.

2014-12-01

The goal of this study was to quantify interannual variation of gross primary production (GPP) and evaluate potential drivers of GPP with global change using the Prairie Heating and CO2 Enrichment (PHACE) experiment in semiarid grassland in southeastern Wyoming. PHACE consists of the treatments: control, warming only, elevated CO2 (eCO2) only, eCO2 and warming, and irrigation only. We expected that GPP would be most strongly influenced by interannual variability in precipitation under all PHACE treatments, soil water availability under eCO2, and nitrogen availability. GPP data were obtained from paired measurements of net ecosystem exchange (NEE) and ecosystem respiration (Reco; GPP = Reco - NEE) made on 2-4 week intervals over six growing seasons (2007-2012). Soil temperature (T), soil water content (SWC), vapor pressure deficit (VPD), and photosynthetically active radiation (PAR) were continuously recorded at the plot (T, SWC) and site (VPD, PAR) scales. Annual, plot-level aboveground plant nitrogen content (N) was measured during peak biomass. We fit a non-linear light-response model to the GPP data within a Bayesian framework, and modeled the maximum GPP rate (Gmax) and canopy light-use efficiency (Q) as functions of N and current and antecedent SWC, T, and VPD. The model fit the GPP data well (R2 = 0.64), and regardless of the PHACE treatment the most important drivers of GPP were N (for Gmax), VPD (Gmax and Q), antecedent T (Gmax), and antecedent VPD (Q). Model simulations predicted that annual GPP increased on average by about 16% with eCO2, 14% with warming, 12% with eCO2 and warming, and 23% with irrigation. For four of the six years, annual GPP was significantly affected by either eCO2 alone or when combined with warming. The increase in annual GPP under irrigation was similar to the increase under eCO2 during a dry year (2012), but irrigation stimulated GPP to a greater degree than eCO2 during wet years (2008, 2009). Hence, increases in GPP under eCO2

TMAP-7 simulation of D{sub 2} thermal release data from Be co-deposited layers

Energy Technology Data Exchange (ETDEWEB)

Baldwin, M.J., E-mail: mbaldwin@ferp.ucsd.edu [Center for Energy Research, University of California at San Diego, La Jolla, CA 92093-0417 (United States); Schwarz-Selinger, T. [Max-Planck-Institut für Plasmaphysik, EURATOM Association, Boltzmannstrasse 2, 85748 Garching (Germany); Yu, J.H. [Center for Energy Research, University of California at San Diego, La Jolla, CA 92093-0417 (United States); Doerner, R.P., E-mail: rdoerner@ucsd.edu [Center for Energy Research, University of California at San Diego, La Jolla, CA 92093-0417 (United States)

2013-07-15

The efficacy of (1) bake-out at 513 K and 623 K, and (2) thermal transient (10 ms) loading to up to 1000 K, is explored for reducing D inventory in 1 μm thick Be–D (D/Be ∼0.1) co-deposited layers formed at 323 K for experiment (1) and ∼500 K for experiment (2). D release data from co-deposits are obtained by thermal desorption and used to validate a model input into the Tritium Migration and Analysis Program 7 (TMAP). In (1), good agreement with experiment is found for a TMAP model encorporating traps of activation energies, 0.80 eV and 0.98 eV, whereas an additional 2 eV trap was required to model experiment (2). Thermal release is found to be trap limited, but simulations are optimal when surface recombination is taken into account. Results suggest that thick built-up co-deposited layers will hinder ITER inventory control, and that bake periods (∼1 day) will be more effective in inventory reduction than transient thermal loading.

Multiscale observations of CO2, 13CO2, and pollutants at Four Corners for emission verification and attribution

Science.gov (United States)

Lindenmaier, Rodica; Dubey, Manvendra K.; Henderson, Bradley G.; Butterfield, Zachary T.; Herman, Jay R.; Rahn, Thom; Lee, Sang-Hyun

2014-01-01

There is a pressing need to verify air pollutant and greenhouse gas emissions from anthropogenic fossil energy sources to enforce current and future regulations. We demonstrate the feasibility of using simultaneous remote sensing observations of column abundances of CO2, CO, and NO2 to inform and verify emission inventories. We report, to our knowledge, the first ever simultaneous column enhancements in CO2 (3–10 ppm) and NO2 (1–3 Dobson Units), and evidence of δ13CO2 depletion in an urban region with two large coal-fired power plants with distinct scrubbing technologies that have resulted in ∆NOx/∆CO2 emission ratios that differ by a factor of two. Ground-based total atmospheric column trace gas abundances change synchronously and correlate well with simultaneous in situ point measurements during plume interceptions. Emission ratios of ∆NOx/∆CO2 and ∆SO2/∆CO2 derived from in situ atmospheric observations agree with those reported by in-stack monitors. Forward simulations using in-stack emissions agree with remote column CO2 and NO2 plume observations after fine scale adjustments. Both observed and simulated column ∆NO2/∆CO2 ratios indicate that a large fraction (70–75%) of the region is polluted. We demonstrate that the column emission ratios of ∆NO2/∆CO2 can resolve changes from day-to-day variation in sources with distinct emission factors (clean and dirty power plants, urban, and fires). We apportion these sources by using NO2, SO2, and CO as signatures. Our high-frequency remote sensing observations of CO2 and coemitted pollutants offer promise for the verification of power plant emission factors and abatement technologies from ground and space. PMID:24843169

Highly porous ionic rht metal-organic framework for H2 and CO2 storage and separation: A molecular simulation study

KAUST Repository

Babarao, Ravichandar

2010-07-06

The storage and separation of H2 and CO2 are investigated in a highly porous ionic rht metal-organic framework (rht-MOF) using molecular simulation. The rht-MOF possesses a cationic framework and charge-balancing extraframework NO3 - ions. Three types of unique open cages exist in the framework: rhombicuboctahedral, tetrahedral, and cuboctahedral cages. The NO3 - ions exhibit small mobility and are located at the windows connecting the tetrahedral and cuboctahedral cages. At low pressures, H2 adsorption occurs near the NO 3 - ions that act as preferential sites. With increasing pressure, H2 molecules occupy the tetrahedral and cuboctahedral cages and the intersection regions. The predicted isotherm of H2 at 77 K agrees well with the experimental data. The H2 capacity is estimated to be 2.4 wt % at 1 bar and 6.2 wt % at 50 bar, among the highest in reported MOFs. In a four-component mixture (15:75:5:5 CO2/H 2/CO/CH4) representing a typical effluent gas of H 2 production, the selectivity of CO2/H2 in rht-MOF decreases slightly with increasing pressure, then increases because of cooperative interactions, and finally decreases as a consequence of entropy effect. By comparing three ionic MOFs (rht-MOF, soc-MOF, and rho-ZMOF), we find that the selectivity increases with increasing charge density or decreasing free volume. In the presence of a trace amount of H2O, the interactions between CO2 and NO3 - ions are significantly shielded by H2O; consequently, the selectivity of CO 2/H2 decreases substantially. © 2010 American Chemical Society.

Advances in Geological CO{sub 2} Sequestration and Co-Sequestration with O{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Verba, Circe A; O& #x27; Connor, William K.; Ideker, J.H.

2012-10-28

The injection of CO{sub 2} for Enhanced Oil Recovery (EOR) and sequestration in brine-bearing formations for long term storage has been in practice or under investigation in many locations globally. This study focused on the assessment of cement wellbore seal integrity in CO{sub 2}- and CO{sub 2}-O{sub 2}-saturated brine and supercritical CO{sub 2} environments. Brine chemistries (NaCl, MgCl{sub 2}, CaCl{sub 2}) at various saline concentrations were investigated at a pressure of 28.9 MPa (4200 psi) at both 50{degree}C and 85{degree}C. These parameters were selected to simulate downhole conditions at several potential CO{sub 2} injection sites in the United States. Class H portland cement is not thermodynamically stable under these conditions and the formation of carbonic acid degrades the cement. Dissociation occurs and leaches cations, forming a CaCO{sub 3} buffered zone, amorphous silica, and other secondary minerals. Increased temperature affected the structure of C-S-H and the hydration of the cement leading to higher degradation rates.

The numerical simulation on swelling factor and extraction rate of a tight crude oil and SC-CO2 system

Science.gov (United States)

Zou, Hongjun; Gong, Houjian; Li, Yajun; Dong, Mingzhe

2018-03-01

A method was established to study swelling and extraction between CO2 and crude oil, and the influences of pressure, temperature and molecular weight were investigated. Firstly, laboratory analysis was conducted to determine the pseudo-component and other parameters of the crude oil. Then swelling and extraction of the crude oil and SC-CO2 system were calculated by computer simulation. The results show that the pressure and temperature have little influence on the swelling and extraction between CO2 and crude oil when the mole fraction of CO2 is lower. A higher pressure and temperature is more beneficial to the interaction of CO2 and crude oil, while the swelling and extraction will not be obvious when the system is miscible. And the smaller the molecular weight of the oil is, the larger the maximum value of the swelling factor of CO2 and crude oil changes. The study of swelling and extraction plays an important role in the oilfield stimulation.

The improvement of CO2 emission reduction policies based on system dynamics method in traditional industrial region with large CO2 emission

International Nuclear Information System (INIS)

Li, Fujia; Dong, Suocheng; Li, Zehong; Li, Yu; Li, Shantong; Wan, Yongkun

2012-01-01

Some traditional industrial regions are characterized by high industrial proportion and large CO 2 emission. They are facing dual pressures of maintaining economic growth and largely reducing CO 2 emission. From the perspective of study of typological region, taking the typical traditional industrial region—Liaoning Province of China as a case, this study establishes a system dynamics model named EECP and dynamically simulates CO 2 emission trends under different conditions. Simulation results indicate, compared to the condition without CO 2 emission reduction policies, CO 2 emission intensity under the condition of implementing CO 2 emission reduction policies of “Twelfth Five-Year Plan” is decreased by 11% from 2009 to 2030, but the economic cost is high, making the policies implementation faces resistance. Then some improved policies are offered and proved by EECP model that they can reduce CO 2 emission intensity after 2021 and decrease the negative influence to GDP, realizing the improvement objects of reducing CO 2 emission and simultaneously keeping a higher economy growth speed. The improved policies can provide reference for making and improving CO 2 emission reduction policies in other traditional industrial regions with large CO 2 emission. Simultaneously, EECP model can provide decision-makers with reference and help for similar study of energy policy. - Highlights: ► We build EECP model for CO 2 emission reduction study in traditional industry region. ► By the model, we simulate CO 2 emission trend and improve emission reduction policy. ► By improvement, both CO 2 emission intensity and economic cost can be largely reduced. ► Besides CO 2 emission is reduced effectively, higher GDP increment speed is kept. ► EECP model can be widely used for making and improving regional energy policies.

[CO2 response process and its simulation of Prunus sibirica photosynthesis under different soil moisture conditions].

Science.gov (United States)

Wu, Qin; Zhang, Guang-Can; Pei, Bin; Xu, Zhi-Qiang; Zhao, Yu; Fang, Li-Dong

2013-06-01

Taking the two-year old potted Prunus sibirica seedlings as test materials, and using CIRAS-2 photosynthetic system, this paper studied the CO2 response process of P. sibirica photosynthesis in semi-arid loess hilly region under eight soil moisture conditions. The CO2 response data of P. sibirica were fitted and analyzed by rectangular hyperbola model, exponential equation, and modified rectangular hyperbola model. Meanwhile, the quantitative relationships between the photosynthesis and the soil moisture were discussed. The results showed that the CO2 response process of P. sibirica photosynthesis had obvious response characteristics to the soil moisture threshold. The relative soil water content (RWC) required to maintain the higher photosynthetic rate (P(n)) and carboxylation efficiency (CE) of P. sibirica was in the range of 46.3%-81.9%. In this RWC range, the photosynthesis did not appear obvious CO2 saturated inhibition phenomenon. When the RWC exceeded this range, the photosynthetic capacity (P(n max)), CE, and CO2 saturation point (CSP) decreased evidently. Under different soil moisture conditions, there existed obvious differences among the three models in simulating the CO2 response data of P. sibirica. When the RWC was in the range of 46.3%-81.9%, the CO2 response process and the characteristic parameters such as CE, CO2 compensation point (see symbol), and photorespiration rate (R(p)) could be well fitted by the three models, and the accuracy was in the order of modified rectangular hyperbola model > exponential equation > rectangular hyperbola model. When the RWC was too high or too low, namely, the RWC was > 81.9% or CO2 response process and the characteristic parameters. It was suggested that when the RWC was from 46.3% to 81.9%, the photosynthetic efficiency of P. sibirica was higher, and, as compared with rectangular hyperbola model and exponential equation, modified rectangular hyperbola model had more applicability to fit the CO2 response data of

Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond.

Science.gov (United States)

Li, Li; Yang, Deshuai; Fisher, Trevor R; Qiao, Qi; Yang, Zhen; Hu, Na; Chen, Xiangshu; Huang, Liangliang

2017-10-24

The loading-dependent diffusion behavior of CH 4 , CO 2 , SO 2 , and their binary mixtures in ZIF-10 has been investigated in detail by using classical molecular dynamics simulations. Our simulation results demonstrate that the self-diffusion coefficient D i of CH 4 molecules decreases sharply and monotonically with the loading while those of both CO 2 and SO 2 molecules initially display a slight increase at low uptakes and follow a slow decrease at high uptakes. Accordingly, the interaction energies between CH 4 molecules and ZIF-10 remain nearly constant regardless of the loading due to the absence of hydrogen bonds (HBs), while the interaction energies between CO 2 (or SO 2 ) and ZIF-10 decease rapidly with the loading, especially at small amounts of gas molecules. Such different loading-dependent diffusion and interaction mechanisms can be attributed to the relevant HB behavior between gas molecules and ZIF-10. At low loadings, both the number and strength of HBs between CO 2 (or SO 2 ) molecules and ZIF-10 decrease obviously as the loading increases, which is responsible for the slight increase of their diffusion coefficients. However, at high loadings, their HB strength increases with the loading. Similar loading-dependent phenomena of diffusion, interaction, and HB behavior can be observed for CH 4, CO 2 , and SO 2 binary mixtures in ZIF-10, only associated with some HB competition between CO 2 and SO 2 molecules in the case of the CO 2 /SO 2 mixture.

Effect of simulated tillage on microbial autotrophic CO2 fixation in paddy and upland soils

Science.gov (United States)

Ge, Tida; Wu, Xiaohong; Liu, Qiong; Zhu, Zhenke; Yuan, Hongzhao; Wang, Wei; Whiteley, A. S.; Wu, Jinshui

2016-01-01

Tillage is a common agricultural practice affecting soil structure and biogeochemistry. To evaluate how tillage affects soil microbial CO2 fixation, we incubated and continuously labelled samples from two paddy soils and two upland soils subjected to simulated conventional tillage (CT) and no-tillage (NT) treatments. Results showed that CO2 fixation (14C-SOC) in CT soils was significantly higher than in NT soils. We also observed a significant, soil type- and depth-dependent effect of tillage on the incorporation rates of labelled C to the labile carbon pool. Concentrations of labelled C in the carbon pool significantly decreased with soil depth, irrespective of tillage. Additionally, quantitative PCR assays revealed that for most soils, total bacteria and cbbL-carrying bacteria were less abundant in CT versus NT treatments, and tended to decrease in abundance with increasing depth. However, specific CO2 fixation activity was significantly higher in CT than in NT soils, suggesting that the abundance of cbbL-containing bacteria may not always reflect their functional activity. This study highlights the positive effect of tillage on soil microbial CO2 fixation, and the results can be readily applied to the development of sustainable agricultural management. PMID:26795428

Simulating the potential for Carbon Dioxide (CO2) reduction by the application of environmentally friendly transportation (case study: Gatot Subroto Street, Medan City)

Science.gov (United States)

Suryati, Isra; Turmuzi Lubis, Muhammad; Mawaddah, Nurul

2018-03-01

Carbon Dioxide (CO2) is one of the greenhouse gases. One source of greenhouse gases comes from the use of fossil fuels from the transport sector. The transportation sector is one of the dominant sectors in contributing to the greenhouse effect. This study aims to calculate the amount of CO2 from transportation activities by using mobile six equations in Gatot Subroto Street, Medan City. A sampling of CO2 concentration was done using Carbon Dioxide Monitor with Non-Dispersive Infra Red (NDIR) Analyzer method. Also, a simulation of the reduction of the number of private vehicles to mass transportation such as BRT gas-fired. The results showed CO2 emissions calculations with mobile six ranged from 47.2 kg CO2 - 978.2 kg CO2. Meanwhile, measurements range from 3,004 ppm - 3,405 ppm. Implementation of the concept of environmentally friendly transportation such as BRT in Gatot Subroto Street, Medan City will be able to reduce the average emissions load CO2 by 42.75% -78.80%. Based on the calculation simulation in this study is estimated the number of BRT required approximately 71 units.

Experimental Investigations into CO2 Interactions with Injection Well Infrastructure for CO2 Storage

Science.gov (United States)

Syed, Amer; Shi, Ji-Quan; Durucan, Sevket; Nash, Graham; Korre, Anna

2013-04-01

Wellbore integrity is an essential requirement to ensure the success of a CO2 Storage project as leakage of CO2 from the injection or any other abandoned well in the storage complex, could not only severely impede the efficiency of CO2 injection and storage but also may result in potential adverse impact on the surrounding environment. Early research has revealed that in case of improper well completions and/or significant changes in operating bottomhole pressure and temperature could lead to the creation of microannulus at cement-casing interface which may constitute a preferential pathway for potential CO2 leakage during and post injection period. As a part of a European Commission funded CO2CARE project, the current research investigates the sealing behaviour of such microannulus at the cement-casing interface under simulated subsurface reservoir pressure and temperature conditions and uses the findings to develop a methodology to assess the overall integrity of CO2 storage. A full scale wellbore experimental test set up was constructed for use under elevated pressure and temperature conditions as encountered in typical CO2 storage sites. The wellbore cell consists of an assembly of concentric elements of full scale casing (Diameter= 0.1524m), cement sheath and an outer casing. The stainless steel outer ring is intended to simulate the stiffness offered by the reservoir rock to the displacement applied at the wellbore. The Central Loading Mechanism (CLM) consists of four case hardened shoes that can impart radial load onto the well casing. The radial movement of the shoes is powered through the synchronised movement of four precision jacks controlled hydraulically which could impart radial pressures up to 15 MPa. The cell body is a gas tight enclosure that houses the wellbore and the central loading mechanism. The setup is enclosed in a laboratory oven which acts both as temperature and safety enclosure. Prior to a test, cement mix is set between the casing and

Método para determinação de parâmetros de gravação e corte a laser CO2 com aplicação na joalheria contemporânea

Directory of Open Access Journals (Sweden)

Mariana Kuhl Cidade

2016-12-01

Full Text Available A tecnologia de gravação e corte a laser CO2 é um dos principais processos de fabricação da atualidade, unindo versatilidade, precisão e velocidade, sendo uma importante ferramenta para o design de joias contemporâneas. A utilização do equipamento depende de diversas variáveis relacionadas aos materiais utilizados ou aos projetos executados. Contudo, a obtenção dos melhores parâmetros frequentemente é realizada de forma empírica, tornando a padronização imprecisa e prejudicando a qualidade das peças. Na joalheria contemporânea, é essencial a busca por peças com grande nível de acabamento e que mesclem a utilização de materiais nobres com alternativas não-convencionais. Esta pesquisa trata do desenvolvimento de um método para a obtenção de parâmetros ideais para a utilização da tecnologia de gravação e corte a laser CO2, com desenhos vetoriais, através de etapas que considerem as variáveis do projeto, do material e do equipamento do tipo galvanométrico. Para aplicação, o método foi empregado no desenvolvimento de joias utilizando-se borracha EPDM com prata. Foram conduzidos testes de aplicação de velocidades e número de passadas de feixe laser, determinando a configuração ideal para utilização deste processo no material. Imagens analisadas via MEV auxiliaram na avaliação dos efeitos do feixe laser no elastômero, como a zona de abrangência térmica e a efetividade do corte. Com um método para obtenção dos parâmetros para boa definição de corte e uniformidade do traço, essa pesquisa objetiva auxiliar estudantes, profissionais e indústrias na execução de seus projetos.

Vote par sondage uniforme incorruptible

OpenAIRE

Blanchard , Nicolas

2016-01-01

International audience; Introduit en 2012 par David Chaum, le vote par sondage uniforme (random-sample voting) est un protocole de vote basé sur un choix d'une sous-population représentative , permettant de limiter les coûts tout en ayant de nombreux avantages, principalement lorsqu'il est couplé a d'autres techniques comme ThreeBallot. Nous analysons un problème de corruptibilité potentielle où les votants peuvent vendre leur vote au plus offrant et proposons une variation du protocole reméd...

CO2 Accounting and Risk Analysis for CO2 Sequestration at Enhanced Oil Recovery Sites.

Science.gov (United States)

Dai, Zhenxue; Viswanathan, Hari; Middleton, Richard; Pan, Feng; Ampomah, William; Yang, Changbing; Jia, Wei; Xiao, Ting; Lee, Si-Yong; McPherson, Brian; Balch, Robert; Grigg, Reid; White, Mark

2016-07-19

Using CO2 in enhanced oil recovery (CO2-EOR) is a promising technology for emissions management because CO2-EOR can dramatically reduce sequestration costs in the absence of emissions policies that include incentives for carbon capture and storage. This study develops a multiscale statistical framework to perform CO2 accounting and risk analysis in an EOR environment at the Farnsworth Unit (FWU), Texas. A set of geostatistical-based Monte Carlo simulations of CO2-oil/gas-water flow and transport in the Morrow formation are conducted for global sensitivity and statistical analysis of the major risk metrics: CO2/water injection/production rates, cumulative net CO2 storage, cumulative oil/gas productions, and CO2 breakthrough time. The median and confidence intervals are estimated for quantifying uncertainty ranges of the risk metrics. A response-surface-based economic model has been derived to calculate the CO2-EOR profitability for the FWU site with a current oil price, which suggests that approximately 31% of the 1000 realizations can be profitable. If government carbon-tax credits are available, or the oil price goes up or CO2 capture and operating expenses reduce, more realizations would be profitable. The results from this study provide valuable insights for understanding CO2 storage potential and the corresponding environmental and economic risks of commercial-scale CO2-sequestration in depleted reservoirs.

A novel CO2 sequestration system for environmentally producing hydrogen from fossil-fuels

International Nuclear Information System (INIS)

Eucker IV, W.

2007-01-01

Aqueous monoethanolamine (MEA) scrubbers are currently used to capture carbon dioxide (CO 2 ) from industrial flue gases in various fossil-fuel based energy production systems. MEA is a highly volatile, corrosive, physiologically toxic, and foul-smelling chemical that requires replacement after 1000 operational hours. Room temperature ionic liquids (RTILs), a novel class of materials with negligible vapor pressures and potentiality as benign solvents, may be the ideal replacement for MEA. Ab initio computational modeling was used to investigate the molecular interactions of ILs with CO 2 . The energetic and thermodynamic parameters of the RTILs as CO 2 solvents are on par with MEA. As viable competitors to the present CO 2 separation technology, RTILs may economize the fossil-fuel decarbonization process with the ultimate aim of realizing a green hydrogen economy

Étude par co-simulation du principe d'une Interconnexion RF associée à un multiplexage CDMA

OpenAIRE

Mombo Boussougou, Yves Constant; Le Gouguec, Thierry; Quéré, Yves; Huret, Fabrice

2009-01-01

National audience; Dans ce papier nous développons de nouvelles interconnexions, de type radiofréquences, pour remplacer les interconnexions classiques de circuits numériques. A l'aide d'outils de co simulation, nous avons modélisé ce principe d'interconnexion associé à un multiplexage numérique de type CDMA et une modulation d'amplitude. A titre d'exemple, nous présentons la réponse fréquentielle d'un canal radiofréquence ainsi que les différents signaux observables le long de la chaine. Cet...

Simulating 60 Co gamma irradiation systems

International Nuclear Information System (INIS)

Omi, Nelson M.; Rela, Paulo R.

2000-01-01

The use of Cadgamma, a software dedicated to simulate 60 Co gamma irradiation systems, can lead to an optimized process and simulating, in a few hours, many configurations setups for the irradiation elements. The software can also simulate changes in the path of the product and the influence of any steady body like the support of the product support and source shoulders. These simulations minimize the number of dose mapping tests in industrial applications and allow the study of unusual setups. Cadgamma was developed at IPEN to simulate it is multipurpose 60 Co irradiation system, under construction and planned to be operating by the second half of 2001. The software was used on project stage and will help to optimize the irradiation process for each product to be treated. (author)

Photosynthesis of Scenedesmus obliquus in outdoor open thin-layer cascade system in high and low CO2 in Belgium.

Science.gov (United States)

de Marchin, Thomas; Erpicum, Michel; Franck, Fabrice

2015-12-10

Two outdoor open thin-layer cascade systems operated as batch cultures with the alga Scenedesmus obliquus were used to compare the productivity and photosynthetic acclimations in control and CO2 supplemented cultures in relation with the outdoor light irradiance. We found that the culture productivity was limited by CO2 availability. In the CO2 supplemented culture, we obtained a productivity of up to 24gdwm(-2)day(-1) and found a photosynthetic efficiency (value based on the PAR solar radiation energy) of up to 5%. In the CO2 limited culture, we obtained a productivity of up to 10gdwm(-2)day(-1) while the photosynthetic efficiency was up to 3.3% and decreased to 2.1% when the integrated daily PAR increased. Fluorescence and oxygen evolution measurements showed that ETR and oxygen evolution light saturation curves, as well as light-dependent O2 uptake were similar in algal samples from both cultures when the CO2 limitation was removed. In contrast, we found that CO2 limitation conducted to a decreased PSII photochemical efficiency and an increased light-induced heat-dissipation in the control culture compared to the CO2 supplemented culture. These features are in line with a lower light use efficiency and may therefore contribute to the lower productivity observed in absence of CO2 supplementation in outdoor mass cultures of S. obliquus. Copyright © 2015 Elsevier B.V. All rights reserved.

Simulated Impact of Glacial Runoff on CO2 Uptake in the Gulf of Alaska

Science.gov (United States)

Pilcher, Darren J.; Siedlecki, Samantha A.; Hermann, Albert J.; Coyle, Kenneth O.; Mathis, Jeremy T.; Evans, Wiley

2018-01-01

The Gulf of Alaska (GOA) receives substantial summer freshwater runoff from glacial meltwater. The alkalinity of this runoff is highly dependent on the glacial source and can modify the coastal carbon cycle. We use a regional ocean biogeochemical model to simulate CO2 uptake in the GOA under different alkalinity-loading scenarios. The GOA is identified as a current net sink of carbon, though low-alkalinity tidewater glacial runoff suppresses summer coastal carbon uptake. Our model shows that increasing the alkalinity generates an increase in annual CO2 uptake of 1.9-2.7 TgC/yr. This transition is comparable to a projected change in glacial runoff composition (i.e., from tidewater to land-terminating) due to continued climate warming. Our results demonstrate an important local carbon-climate feedback that can significantly increase coastal carbon uptake via enhanced air-sea exchange, with potential implications to the coastal ecosystems in glaciated areas around the world.

CO{sub 2} geothermal heat probe - Phase 2; CO{sub 2}-Erdwaermesonde - Phase 2

Energy Technology Data Exchange (ETDEWEB)

Grueniger, A.; Wellig, B.

2009-12-15

In this project the fluid dynamics and thermodynamics inside a CO{sub 2} geothermal heat probe have been investigated. The functionality of such a probe, which works like a thermosyphon, was analyzed by means of a simulation model in MATLAB. The model couples the behaviour inside the heat probe with the heat conduction in the earth. A parameter study revealed that the self-circulation character of such a probe leads to flattening of the vertical earth temperature profile near the probe and, hence, leads to more uniform heat removal along the probe. The circulation of CO{sub 2} even goes on when the heat pump is off. This might be advantageous for the regeneration phase. The heat transfer resistance of the evaporating CO{sub 2} film flowing down the probe wall is very small compared to the conduction resistance of the earth. Therefore, no difference has been found between the performances of a conventional heat pipe and a configuration where the liquid phase injection is distributed on different height stages along the probe. It is estimated that the seasonal performance factor of heat pumps can be improved by 15-25% with a CO{sub 2} geothermal heat probe. The main advantage is that the heat transfer to the evaporator of the heat pump (condensation of CO{sub 2} / evaporation of refrigerant) is much more efficient than in a conventional brine probe without phase change. Furthermore, no circulation pump is needed. (authors)

CFD modelling of hydrogen stratification in enclosures: Model validation and application to PAR performance

Energy Technology Data Exchange (ETDEWEB)

Hoyes, J.R., E-mail: james.hoyes@hsl.gsi.gov.uk; Ivings, M.J.

2016-12-15

Highlights: • The ability of CFD to predict hydrogen stratification phenomena is investigated. • Contrary to expectation, simulations on tetrahedral meshes under-predict mixing. • Simulations on structured meshes give good agreement with experimental data. • CFD model used to investigate the effects of stratification on PAR performance. • Results show stratification can have a significant effect on PAR performance. - Abstract: Computational Fluid Dynamics (CFD) models are maturing into useful tools for supporting safety analyses. This paper investigates the capabilities of CFD models for predicting hydrogen stratification in a containment vessel using data from the NEA/OECD SETH2 MISTRA experiments. Further simulations are then carried out to illustrate the qualitative effects of hydrogen stratification on the performance of Passive Autocatalytic Recombiner (PAR) units. The MISTRA experiments have well-defined initial and boundary conditions which makes them well suited for use in a validation study. Results are presented for the sensitivity to mesh resolution and mesh type. Whilst the predictions are shown to be largely insensitive to the mesh resolution they are surprisingly sensitive to the mesh type. In particular, tetrahedral meshes are found to induce small unphysical convection currents that result in molecular diffusion and turbulent mixing being under-predicted. This behaviour is not unique to the CFD model used here (ANSYS CFX) and furthermore, it may affect simulations run on other non-aligned meshes (meshes that are not aligned perpendicular to gravity), including non-aligned structured meshes. Following existing best practice guidelines can help to identify potential unphysical predictions, but as an additional precaution consideration should be given to using gravity-aligned meshes for modelling stratified flows. CFD simulations of hydrogen recombination in the Becker Technologies THAI facility are presented with high and low PAR positions

Geomechanical Simulations of CO2 Storage Integrity using the Livermore Distinct Element Method

Energy Technology Data Exchange (ETDEWEB)

Morris, J P; Johnson, S M; Friedmann, S J

2008-07-11

Large-scale carbon capture and sequestration (CCS) projects involving annual injections of millions of tons of CO{sub 2} are a key infrastructural element needed to substantially reduce greenhouse gas emissions. The large rate and volume of injection will induce pressure and stress gradients within the formation that could activate existing fractures and faults, or drive new fractures through the caprock. We will present results of an ongoing investigation to identify conditions that will activate existing fractures/faults or make new fractures within the caprock using the Livermore Distinct Element Code (LDEC). LDEC is a multiphysics code, developed at LLNL, capable of simulating dynamic fracture of rock masses under a range of conditions. As part of a recent project, LDEC has been extended to consider fault activation and dynamic fracture of rock masses due to pressurization of the pore-space. We will present several demonstrations of LDEC functionality and applications of LDEC to CO{sub 2} injection scenarios including injection into an extensively fractured rockmass. These examples highlight the advantages of explicitly including the geomechanical response of each interface within the rockmass. We present results from our investigations of Teapot Dome using LDEC to study the potential for fault activation during injection. Using this approach, we built finite element models of the rock masses surrounding bounding faults and explicitly simulated the compression and shear on the fault interface. A CO{sub 2} injection source was introduced and the area of fault activation was predicted as a function of injection rate. This work presents an approach where the interactions of all locations on the fault are considered in response to specific injection scenarios. For example, with LDEC, as regions of the fault fail, the shear load is taken up elsewhere on the fault. The results of this study are consistent with previous studies of Teapot Dome and indicate

Numerical simulation methods applied to injection and storage of CO{sub 2} in saline aquifers; Metodos de simulacion numerica aplicados a la inyeccion y almacenamiento de CO{sub 2} en formaciones salinas

Energy Technology Data Exchange (ETDEWEB)

Arjona Garcia-Borreguero, J.; Rodriguez Pons-Esparver, R.; Iglesias Lopez, A.

2015-07-01

One of the Climate Change mitigation proposals suggested by the IPCC (Intergovernmental Panel on Climate Change) in its Synthesis Report 2007 involves the launch of applications for capturing and storing carbon dioxide, existing three different geological structures suitable for gas storage: oil and gas depleted reservoirs, useless coal layers and deep saline structures. In case of deep saline structures, the main problem to prepare a study of CO{sub 2} storage is the difficulty of obtaining geological data for some selected structure with characteristics that could be suitable for injection and gas storage. According to this situation, the solution to analyze the feasibility of a storage project in a geological structure will need numerical simulation from a 3D terrain model. Numerical methods allow the simulation of the carbon dioxide filling in saline structures from a well, used to inject gas with a particular flow. This paper presents a methodology to address the modeling and simulation process of CO{sub 2} injection into deep saline aquifers. (Author)

Influence of the cation substitution on the magnetic properties of LiCo2O4 and Li(Me,Co2O4 spinels

Directory of Open Access Journals (Sweden)

Gautier, J. L.

2004-08-01

Full Text Available Lithium-based cells LiCo2O4 have been characterized by magnetic techniques, looking at the influence of the partial substitution of cobalt by 3d or 4d transition metal elements (Fe, Ni, Cu, Cr, Mo. The non-substituted compound LiCo2O4 behaves as an antiferromagnet, with a Néel temperature TN of 30 K, although antiferromagnetic interactions are much more important, as suggested by a Weiss parameter Θ of the order of ‑225 K. In the solid solution Li(NixCo2‑xO4 the Weiss parameter Θ changes with x(Ni, reaching large positive values (e.g., Θ ~ +230 K, for x = 0.5. This phenomenon suggests the existence of a canted‑antiferromagnetic or ferrimagnetic structures with large ferromagnetic components. Substitution of cobalt by other 3d or 4d transition metals in the LiMe0.5Co1.5O4 series shows dramatic effects with respect to the non-substituted LiCo2O4 compound : copper completely suppresses the magnetic order, while iron increases TN to almost room temperature. No modifications are observed when molybdenum substitutes cobalt, while chromium transforms the AF order in a ferromagnetic one, with Tc of about 90 K.Se ha caracterizado por técnicas magnéticas, el efecto de la sustitución parcial de Co por elementos de transición 3d o 4d (Fe, Ni, Cu, Cr, Mo en celdas LiCo2O4 a base de litio. El compuesto no sustituído LiCo2O4, se comporta como un antiferromagneto de temperatura de Néel TN de 30 K, aunque existen interacciones antiferromagnéticas mucho más importantes, como lo indica un parámetro de Weiss Θ del orden de -225K. En la solución sólida Li(NixCo2‑xO4, el parámetro de Weiss Θ cambia con x(Ni, alcanzando valores positivos altos (e.g., Θ ~ +230K, para x=0.5. Este fenómeno sugiere la existencia de una estructura antiferromagnética inclinada (“AF-canted” o de una estructura ferrimagnética, donde predominan componentes ferromagnéticas importantes. La sustitución del cobalto por otros elementos de transición 3d o 4d en

Enhanced simulations of CH4 and CO2 production in permafrost-affected soils address soil moisture controls on anaerobic decomposition

Science.gov (United States)

Graham, D. E.; Zheng, J.; Moon, J. W.; Painter, S. L.; Thornton, P. E.; Gu, B.; Wullschleger, S. D.

2017-12-01

Rapid warming of Arctic ecosystems exposes soil organic carbon (SOC) to accelerated microbial decomposition, leading to increased emissions of carbon dioxide (CO2) and methane (CH4) that have a positive feedback on global warming. The magnitude, timing, and form of carbon release will depend not only on changes in temperature, but also on biogeochemical and hydrological properties of soils. In this synthesis study, we assessed the decomposability of thawed organic carbon from active layer soils and permafrost from the Barrow Environmental Observatory across different microtopographic positions under anoxic conditions. The main objectives of this study were to (i) examine environmental conditions and soil properties that control anaerobic carbon decomposition and carbon release (as both CO2 and CH4); (ii) develop a common set of parameters to simulate anaerobic CO2 and CH4 production; and (iii) evaluate uncertainties generated from representations of pH and temperature effects in the current model framework. A newly developed anaerobic carbon decomposition framework simulated incubation experiment results across a range of soil water contents. Anaerobic CO2 and CH4 production have different temperature and pH sensitivities, which are not well represented in current biogeochemical models. Distinct dynamics of CH4 production at -2° C suggest methanogen biomass and growth rate limit activity in these near-frozen soils, compared to warmer temperatures. Anaerobic CO2 production is well constrained by the model using data-informed labile carbon pool and fermentation rate initialization to accurately simulate its temperature sensitivity. On the other hand, CH4 production is controlled by water content, methanogenesis biomass, and the presence of alternative electron acceptors, producing a high temperature sensitivity with large uncertainties for methanogenesis. This set of environmental constraints to methanogenesis is likely to undergo drastic changes due to permafrost

A Geochemical Approach for Monitoring a CO2 Pilot Site: Rousse, France. A Major gases, CO2-Carbon Isotopes and Noble Gases Combined Approach Une méthode géochimique pour la surveillance d’un site pilote de stockage de CO2 : Rousse, France. Approche combinant les gaz majeurs, l’isotopie du carbone du CO2 et les gaz rares

Directory of Open Access Journals (Sweden)

Garcia B.

2012-02-01

storage pilot suggest that noble gas compositions produced by oxyfuel process are sufficiently exotic compared to compositions found in nature (reservoir, aquifer and air to be directly used as tracers of the injected CO2, and to detect and quantify leaks at soil and aquifer levels. Ce papier presente la caracterisation geochimique des differents gaz, naturels et anthropogeniques, impliques dans un pilote de stockage de CO2 en champ de gaz naturel appauvri (Rousse, France. Dans ce pilote, le CO2 est produit par oxycombustion d’un gaz naturel transforme en gaz domestique a l’usine de Lacq. Ce CO2 est transporte dans un pipeline de 30 km de longueur jusqu’au reservoir de gaz appauvri de Rousse. Les gaz produits a Rousse avant injection de CO2, le gaz commercial de Lacq et le CO2 resultant de l’oxycombustion ont ete echantillonnes, ainsi que les gaz situes dans un puits de surveillance (a une profondeur de 45 m et les gaz du sol situes au voisinage de Rousse. Pour tous ces echantillons, la composition en gaz majeurs, la signature isotopique du carbone ainsi que l’abondance et signature isotopique des gaz rares ont ete determinees. Les compositions gazeuses du gaz naturel de Rousse sont comparables a celle du gaz domestique de Lacq avec le methane comme compose principal et la fraction C2-C5 et CO2 comme gaz residuels. Les gaz des sols refletent typiquement des melanges entre l’air (pole pur et le CO2 d’origine biogenique (avec des teneurs maximales de l’ordre de 9-10 %, tandis que les gaz presents dans le puits de monitoring refletent typiquement la composition de l’air sans exces de CO2. Le gaz de Rousse et le gaz domestique du site de Lacq ont une composition isotopique δ13CCH4 egale a –41,0 ‰ et –43,0 ‰ respectivement. Le CO2 injecte sur Rousse a une composition isotopique δ13CCO2 egale a –40,0 ‰ a la sortie de la chambre d’oxycombustion, tandis que la composition isotopique δ13CCO2 des gaz des sols est comprise entre –15 et –25 �

Investigation of water and CO2 (carbon dioxide) flooding using micro-CT (micro-computed tomography) images of Berea sandstone core using finite element simulations

International Nuclear Information System (INIS)

Gunde, Akshay C.; Bera, Bijoyendra; Mitra, Sushanta K.

2010-01-01

The present study reports a numerical investigation of water and CO 2 (carbon dioxide) flooding at the pore scale of a porous medium. We use high resolution micro-computed tomography (micro-CT) images of Berea sandstone core to obtain the pore geometry. The numerical solution used for the simulation was carried out by a finite element based software package. Level Set method is used to determine the position of the interface between two immiscible fluids when oil is displaced by water and CO 2 , respectively. The present formulation is validated against single-phase flow through the porous structure. It is found that, fluid flow inside the pore space takes place through preferential inlet and outlet pores. For two-phase flow, it is observed that continuous displacement of oil occurs during water flooding but CO 2 is able to displace oil at certain locations in the pores. Also, the separation of flow front is observed in the case of CO 2 flooding. A quantitative comparison of the results obtained in two types of flooding simulations suggests that water displaces a higher volume of oil than CO 2 in the time period for which the simulations are performed.

Effect of co-transporter blockers on non-synaptic epileptiform activity—computational simulation

Science.gov (United States)

Rodrigues Lopes, Mariana; Canton Santos, Luiz Eduardo; Márcio Rodrigues, Antônio; Antônio Duarte, Mario; Catelli Infantosi, Antonio Fernando; Alexandre Scorza, Fulvio; Arida, Ricardo Mario; Madureira, Ana Paula; Amaral da Silveira, Gilcélio; dos Santos, Ivans Carlos; Abrão Cavalheiro, Esper; Guimarães de Almeida, Antônio-Carlos

2013-10-01

The important role of cation-chloride co-transporters in epilepsy is being supported by an increasing number of investigations. However, enormous complexity is involved since the action of these co-transporters has effects on the ionic homeostasis influencing directly the neuronal excitability and the tissue propensity to sustain seizure. To unravel the complex mechanisms involving the co-transporters action during seizure, this paper shows simulations of non-synaptic epileptiform activity and the effect of the blockage of the two different types of cation-chloride co-transporters present in the brain: Na, K and 2Cl co-transporter (NKCC) and K and Cl co-transporter (KCC). The simulations were performed with an electrochemical model representing the non-synaptic structure of the granule cell layer of the dentate gyrus (DG) of the rat hippocampus. The simulations suggest: (i) the potassium clearance is based on the systemic interplay between the Na/K pump and the NKCC co-transporters; (ii) the simultaneous blockage of the NKCC of the neurons and KCC of glial cells acts efficiently suppressing the epileptiform activities; and (iii) the simulations show that depending on the combined blockage of the co-transporters, the epileptiform activities may be suppressed or enhanced.

Investigational study of the CO2 balance in high temperature CO2 separation technology; Nisanka tanso koon bunri gijutsu ni okeru CO2 balance ni kansuru chosa kenkyu

Energy Technology Data Exchange (ETDEWEB)

NONE

1997-03-01

An investigational study was conducted to clarify the adaptable environment and effectivity of technologies of high temperature separation/recovery/reutilization of CO2. In the study, data collection, arrangement and comparison were made of various separation technologies such as the membrane method, absorption method, adsorption method, and cryogenic separation method. With the LNG-fired power generation as an example, the adaptable environment and effectivity were made clear by making models by a process simulator, ASPEN PLUS. Moreover, using this simulator, effects of replacing the conventional steam reforming of hydrocarbon with the CO2 reforming were made clear with the methanol synthesis as an example. As to the rock fixation treatment of high temperature CO2, collection/arrangement were made of the data on the fixation treatment of the CO2 separated at high temperature into basic rocks such as peridotite and serpentinite in order to clarify the adaptable environment and effectivity of the treatment. Besides, a potentiality of the fixation to concrete waste was made clear. 57 refs., 57 figs., 93 tabs.

Satellite-derived SIF and CO2 Observations Show Coherent Responses to Interannual Climate Variations

Science.gov (United States)

Butterfield, Z.; Hogikyan, A.; Kulawik, S. S.; Keppel-Aleks, G.

2017-12-01

Gross primary production (GPP) is the single largest carbon flux in the Earth system, but its sensitivity to changes in climate is subject to significant uncertainty. Satellite measurements of solar-induced chlorophyll fluorescence (SIF) offer insight into spatial and temporal patterns in GPP at a global scale and, combined with other satellite-derived datasets, provide unprecedented opportunity to explore interactions between atmospheric CO2, GPP, and climate variability. To explore potential drivers of GPP in the Northern Hemisphere (NH), we compare monthly-averaged SIF data from the Global Ozone Monitoring Experiment 2 (GOME-2) with observed anomalies in temperature (T; CRU-TS), liquid water equivalent (LWE) from the Gravity Recovery and Climate Experiment (GRACE), and photosynthetically active radiation (PAR; CERES SYN1deg). Using observations from 2007 through 2015 for several NH regions, we calculate month-specific sensitivities of SIF to variability in T, LWE, and PAR. These sensitivities provide insight into the seasonal progression of how productivity is affected by climate variability and can be used to effectively model the observed SIF signal. In general, we find that high temperatures are beneficial to productivity in the spring, but detrimental in the summer. The influences of PAR and LWE are more heterogeneous between regions; for example, higher LWE in North American temperate forest leads to decreased springtime productivity, while exhibiting a contrasting effect in water-limited regions. Lastly, we assess the influence of variations in terrestrial productivity on atmospheric carbon using a new lower tropospheric CO2 product derived from the Greenhouse Gases Observing Satellite (GOSAT). Together, these data shed light on the drivers of interannual variability in the annual cycle of NH atmospheric CO2, and may provide improved constraints on projections of long-term carbon cycle responses to climate change.

Modeling of CO2 migration injected in Weyburn oil reservoir

International Nuclear Information System (INIS)

Zhou Wei; Stenhouse, M.J.; Arthur, R.

2008-01-01

Injecting CO 2 into oil and gas field is a way to enhance oil recovery (EOR) as well as mitigate global warming effect by permanently storing the greenhouse gas into underground. This paper details the models and results of simulating the long-term migration of CO 2 injected into the Weyburn field for both Enhanced Oil Recovery operations and CO 2 sequestration. A System Model was established to define the spatial and temporal extents of the analysis. The Base Scenario was developed to identify key processes, features, and events (FEPs) for the expected evolution of the storage system. A compositional reservoir simulator with equations-of-states (EOS) was used as the modeling tool in order to simulate multiphase, multi-component flow and transport coupled with CO 2 mass partitioning into oil, gas, and water phases. We apply a deterministic treatment to CO 2 migration in the geosphere (natural pathways), whereas the variability of abandoned wells (man-made pathways) necessitates a stochastic treatment. The simulation result was then used to carry out consequence analysis to the local environment. (authors)

Improved Satellite-based Photosysnthetically Active Radiation (PAR) for Air Quality Studies

Science.gov (United States)

Pour Biazar, A.; McNider, R. T.; Cohan, D. S.; White, A.; Zhang, R.; Dornblaser, B.; Doty, K.; Wu, Y.; Estes, M. J.

2015-12-01

One of the challenges in understanding the air quality over forested regions has been the uncertainties in estimating the biogenic hydrocarbon emissions. Biogenic volatile organic compounds, BVOCs, play a critical role in atmospheric chemistry, particularly in ozone and particulate matter (PM) formation. In southeastern United States, BVOCs (mostly as isoprene) are the dominant summertime source of reactive hydrocarbon. Despite significant efforts in improving BVOC estimates, the errors in emission inventories remain a concern. Since BVOC emissions are particularly sensitive to the available photosynthetically active radiation (PAR), model errors in PAR result in large errors in emission estimates. Thus, utilization of satellite observations to estimate PAR can help in reducing emission uncertainties. Satellite-based PAR estimates rely on the technique used to derive insolation from satellite visible brightness measurements. In this study we evaluate several insolation products against surface pyranometer observations and offer a bias correction to generate a more accurate PAR product. The improved PAR product is then used in biogenic emission estimates. The improved biogenic emission estimates are compared to the emission inventories over Texas and used in air quality simulation over the period of August-September 2013 (NASA's Discover-AQ field campaign). A series of sensitivity simulations will be performed and evaluated against Discover-AQ observations to test the impact of satellite-derived PAR on air quality simulations.

Numerical Study on CO2-Brine-Rock Interaction of Enhanced Geothermal Systems with CO2 as Heat Transmission Fluid

Directory of Open Access Journals (Sweden)

Wan Yuyu

2016-01-01

Full Text Available Enhanced Geothermal Systems (EGS with CO2 instead of water as heat transmission fluid is an attractive concept for both geothermal resources development and CO2 geological sequestration. Previous studies show that CO2 has lots of favorable properties as heat transmission fluid and also can offer geologic storage of CO2 as an ancillary benefit. However, after CO2 injection into geological formations, chemical reaction between brine and rock can change chemical characteristics of saline and properties of rock such as porosity and permeability. Is this advantage or disadvantage for EGS operating? To answer this question, we have performed chemically reactive transport modeling to investigate fluid-rock interactions and CO2 mineral carbonation of Enhanced Geothermal Systems (EGS site at Desert Peak (Nevada operated with CO2. The simulation results show that (1 injection CO2 can create a core zone fulfilled with CO2 as main working domain for EGS, and (2 CO2 storage can induced self-enhancing alteration of EGS.

Theoretical Investigations of CO 2 and H 2 Sorption in an Interpenetrated Square-Pillared Metal–Organic Material

KAUST Repository

Pham, Tony

2013-05-16

Simulations of CO2 and H2 sorption and separation were performed in [Cu(dpa)2SiF6-i], a metal-organic material (MOM) consisting of an interpenetrated square grid of Cu2+ ions coordinated to 4,4′-dipyridylacetylene (dpa) rings and pillars of SiF6 2- ions. This class of water stable MOMs shows great promise in practical gas sorption/separation with especially high selectivity for CO2 and variable selectivity for other energy related gases. Simulated CO2 sorption isotherms and isosteric heats of adsorption, Qst, at ambient temperatures were in excellent agreement with the experimental measurements at all pressures considered. Further, it was observed that the Qst for CO2 increases as a function of uptake in [Cu(dpa)2SiF6-i]. This suggests that nascently sorbed CO2 molecules within a channel contribute to a more energetically favorable site for additional CO2 molecules, i.e., in stark contrast to typical behavior, sorbate intermolecular interactions enhance sorption energetics with increased loading. The simulated structure at CO2 saturation shows a loading with tight packing of 8 CO2 molecules per unit cell. The CO2 molecules can be seen alternating between a vertical and horizontal alignment within a channel, with each CO2 molecule coordinating to an equatorial fluorine MOM atom. Calculated H 2 sorption isotherms and Qst values were also in good agreement with the experimental measurements in [Cu(dpa)2SiF 6-i]. H2 saturation corresponds to 10 H2 molecules per unit cell for the studied structure. Moreover, there were two observed binding sites for hydrogen sorption in [Cu(dpa)2SiF 6-i]. Simulations of a 30:70 CO2/H2 mixture, typical of syngas, in [Cu(dpa)2SiF6-i] showed that the MOM exhibited a high uptake and selectivity for CO2. In addition, it was observed that the presence of H2O had a negligible effect on the CO2 uptake and selectivity in [Cu(dpa)2SiF6-i], as simulations of a mixture containing CO2, H2, and small amounts of CO, N2, and H2O produced comparable

Recovery Act: Web-based CO{sub 2} Subsurface Modeling

Energy Technology Data Exchange (ETDEWEB)

Paolini, Christopher; Castillo, Jose

2012-11-30

The Web-based CO{sub 2} Subsurface Modeling project focused primarily on extending an existing text-only, command-line driven, isothermal and isobaric, geochemical reaction-transport simulation code, developed and donated by Sienna Geodynamics, into an easier-to-use Web-based application for simulating long-term storage of CO{sub 2} in geologic reservoirs. The Web-based interface developed through this project, publically accessible via URL http://symc.sdsu.edu/, enables rapid prototyping of CO{sub 2} injection scenarios and allows students without advanced knowledge of geochemistry to setup a typical sequestration scenario, invoke a simulation, analyze results, and then vary one or more problem parameters and quickly re-run a simulation to answer what-if questions. symc.sdsu.edu has 2x12 core AMD Opteron™ 6174 2.20GHz processors and 16GB RAM. The Web-based application was used to develop a new computational science course at San Diego State University, COMP 670: Numerical Simulation of CO{sub 2} Sequestration, which was taught during the fall semester of 2012. The purpose of the class was to introduce graduate students to Carbon Capture, Use and Storage (CCUS) through numerical modeling and simulation, and to teach students how to interpret simulation results to make predictions about long-term CO{sub 2} storage capacity in deep brine reservoirs. In addition to the training and education component of the project, significant software development efforts took place. Two computational science doctoral and one geological science masters student, under the direction of the PIs, extended the original code developed by Sienna Geodynamics, named Sym.8. New capabilities were added to Sym.8 to simulate non-isothermal and non-isobaric flows of charged aqueous solutes in porous media, in addition to incorporating HPC support into the code for execution on many-core XSEDE clusters. A successful outcome of this project was the funding and training of three new computational

[Dynamic observation, simulation and application of soil CO2 concentration: a review].

Science.gov (United States)

Sheng, Hao; Luo, Sha; Zhou, Ping; Li, Teng-Yi; Wang, Juan; Li, Jie

2012-10-01

Soil CO2 concentration is the consequences of biological activities in above- and below-ground, and its fluctuation may significantly affect the future atmospheric CO2 concentration and the projected climate change. This paper reviewed the methodologies for measuring the soil CO2 concentration in situ as well as their advantages and disadvantages, analyzed the variation patterns and controlling factors of soil CO2 concentration across the temporal (diurnal, several days, seasonal and inter-annual) and spatial (soil profile, site and landscape) scales, introduced the primary empirical and mechanical models for estimating and predicting soil CO2 concentration, and summarized the applications and constraints of soil CO2 concentration gradient in determining soil respiration. Four research priorities were proposed, i. e., to develop new techniques for collecting and determining the soil CO2 in severe soil conditions (e. g., flooding, lithoso and others), to approach the responses of soil CO2 concentration to weather change and related regulation mechanisms, to strengthen the researches on the spatial heterogeneity of soil CO2 concentration, and to expand the applications of soil CO2 concentration gradient in the measurement of tropical-subtropical soil respiration.

Coupled Hydro-Mechanical Simulations of CO2 Storage Supported by Pressure Management Demonstrate Synergy Benefits from Simultaneous Formation Fluid Extraction

Directory of Open Access Journals (Sweden)

Kempka Thomas

2015-04-01

Full Text Available We assessed the synergetic benefits of simultaneous formation fluid extraction during CO2 injection for reservoir pressure management by coupled hydro-mechanical simulations at the prospective Vedsted storage site located in northern Denmark. Effectiveness of reservoir pressure management was investigated by simulation of CO2 storage without any fluid extraction as well as with 66% and 100% equivalent volume formation fluid extraction from four wells positioned for geothermal heat recovery. Simulation results demonstrate that a total pressure reduction of up to about 1.1 MPa can be achieved at the injection well. Furthermore, the areal pressure perturbation in the storage reservoir can be significantly decreased compared to the simulation scenario without any formation fluid extraction. Following a stress regime analysis, two stress regimes were considered in the coupled hydro-mechanical simulations indicating that the maximum ground surface uplift is about 0.24 m in the absence of any reservoir pressure management. However, a ground uplift mitigation of up to 37.3% (from 0.24 m to 0.15 m can be achieved at the injection well by 100% equivalent volume formation fluid extraction. Well-based adaptation of fluid extraction rates can support achieving zero displacements at the proposed formation fluid extraction wells located close to urban infrastructure. Since shear and tensile failure do not occur under both stress regimes for all investigated scenarios, it is concluded that a safe operation of CO2 injection with simultaneous formation fluid extraction for geothermal heat recovery can be implemented at the Vedsted site.

SImulator of GAlaxy Millimetre/submillimetre Emission (SIGAME): CO emission from massive z=2 main-sequence galaxies

DEFF Research Database (Denmark)

Olsen, Karen P.; Greve, Thomas R.; Brinch, Christian

2016-01-01

is condensed out of the hot and partly ionized SPH gas. The gas is subjected to far-UV radiation fields and cosmic ray ionization rates which are set to scale with the local star formation rate volume density. Level populations and radiative transport of the CO lines are solved with the 3D radiative transfer...... code lime. We have applied sígame to cosmological SPH simulations of three disc galaxies at z = 2 with stellar masses in the range ∼0.5–2 × 1011 M⊙ and star formation rates ∼40–140 M⊙ yr−1. Global CO luminosities and line ratios are in agreement with observations of disc galaxies at z ∼ 2 up.......5 and Cloud (GMC) mass spectrum does...

First Modelling Results of the EM Response of a CO2 Storage in the Paris Basin Premières modélisations de la réponse EM d’un stockage de CO2 dans le bassin Parisien

Directory of Open Access Journals (Sweden)

Bourgeois B.

2010-07-01

Full Text Available We study the feasibility of using electrical/EM methods for monitoring the injection of supercritical CO2 at a depth of 1700 m in a saline aquifer of the Paris Basin (Dogger carbonates. We first establish the theoretical interest of resistivity methods for CO2 monitoring through the basic laws of electrical physics in porous sedimentary rocks, assuming that supercritical CO2 is a perfect insulator. Various combinations of EM sources and sensors are discussed and it is shown that the best type of array consists of a galvanic source (i.e. injection of current via a pair of electrodes A and B and of a grid of electric (and possibly magnetic sensors at the ground surface. Given the usual depth and thinness of CO2 storage layers, current injection at depth was investigated in order to increase the current density in the reservoir and thus enhance the CO2 response. Point injection at the reservoir depth in the so-called “Mise À la Masse” (MAM configuration is generally impossible in deep wells due to the presence of metallic casings. Therefore, the possibility of using a deep metallic casing as a long electrode distributing the current all along a borehole is studied. This kind of source is named “LEMAM” (Long Electrode Mise À la Masse in order to differentiate it from the conventional MAM. Numerical simulations are presented for the LEMAM array and for the gradient or rectangle array (RECT, for which the current is injected by a pair of point electrodes at the ground surface. The geoelectric model used is based on an area close to the Saint-Martin-de-Bossenay (SMB oilfield, in the south-east of the Paris Basin. The storage reservoir considered in this study is the 75-m-thick “Oolithe Blanche” formation (Mid Jurassic or Dogger, Bathonian age, located at a depth of about 1700 m below ground surface. In the models presented, the CO2 plume is simplified to a square horizontal slab of 2 km side, 70 m thick, floating at the top of the oolite

Ca-Embedded C2N: an efficient adsorbent for CO2 capture.

Science.gov (United States)

Liu, Yuzhen; Meng, Zhaoshun; Guo, Xiaojian; Xu, Genjian; Rao, Dewei; Wang, Yuhui; Deng, Kaiming; Lu, Ruifeng

2017-10-25

Carbon dioxide as a greenhouse gas causes severe impacts on the environment, whereas it is also a necessary chemical feedstock that can be converted into carbon-based fuels via electrochemical reduction. To efficiently and reversibly capture CO 2 , it is important to find novel materials for a good balance between adsorption and desorption. In this study, we performed first-principles calculations and grand canonical Monte Carlo (GCMC) simulations, to systematically study metal-embedded carbon nitride (C 2 N) nanosheets for CO 2 capture. Our first-principles results indicated that Ca atoms can be uniformly trapped in the cavity center of C 2 N structure, while the transition metals (Sc, Ti, V, Cr, Mn, Fe, Co) are favorably embedded in the sites off the center of the cavity. The determined maximum number of CO 2 molecules with strong physisorption showed that Ca-embedded C 2 N monolayer is the most promising CO 2 adsorbent among all considered metal-embedded materials. Moreover, GCMC simulations revealed that at room temperature the gravimetric density for CO 2 adsorbed on Ca-embedded C 2 N reached 50 wt% at 30 bar and 23 wt% at 1 bar, higher than other layered materials, thus providing a satisfactory system for the CO 2 capture and utilization.

The Influence of Climate Change on CO2 and CH4 Concentration Near Closed Shaft - Numerical Simulations

Science.gov (United States)

Wrona, Paweł

2017-09-01

Given the scientific consensus pointing to climate change, the more extreme weather events associated with this will lead to deeper pressure drops. As has already been stated, pressure drops are the main cause of gas flow from underground sites to the surface. This article presents the results of numerical simulations of the change in distribution of CO2 and CH4 near a closed mining shaft under the predicted baric tendency. Simulations have been undertaken by means of the FDS software package with the Pyrosim graphical interface - a CFD tool for fire and ventilation analysis. Assumptions have been based on previous results of in-situ measurements. The results (determined for a height of 1m above the ground) were compared to the following levels (later in the text comparison levels): for CO2 0.1%vol. according to Pettenkoffer's scale and 2.5%vol. for CH4 as the half of Lower Explosive Limit (LEL). The results show that the deeper baric drops anticipated could lead to a wider spread of both greenhouse gases in the vicinity of the shaft, especially along the prevailing wind direction. According to the results obtained, CO2 and CH4 with concentrations above their comparison levels are expected at a distance greater than 50m from the shaft when wind is present for CO2 and at a distance of 4.5m for CH4. Subsequent analysis of the results enabled the determination of functions for describing the concentration of gases along the wind direction line under the projected pressure drop. The results relate to a particular case, although the model could easily be modified to any other example of gas emissions from underground sites.

Simulating low frequency changes in atmospheric CO2 during the last 740 000 years

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P. Köhler

2006-01-01

Full Text Available Atmospheric CO2 measured in Antarctic ice cores shows a natural variability of 80 to 100 ppmv during the last four glacial cycles and variations of approximately 60 ppmv in the two cycles between 410 and 650 kyr BP. We here use various paleo-climatic records from the EPICA Dome C Antarctic ice core and from oceanic sediment cores covering the last 740 kyr to force the ocean/atmosphere/biosphere box model of the global carbon cycle BICYCLE in a forward mode over this time in order to interpret the natural variability of CO2. Our approach is based on the previous interpretation of carbon cycle variations during Termination I (Köhler et al., 2005a. In the absense of a process-based sediment module one main simplification of BICYCLE is that carbonate compensation is approximated by the temporally delayed restoration of deep ocean [CO32−]. Our results match the low frequency changes in CO2 measured in the Vostok and the EPICA Dome C ice core for the last 650 kyr BP (r2≈0.75. During these transient simulations the carbon cycle reaches never a steady state due to the ongoing variability of the overall carbon budget caused by the time delayed response of the carbonate compensation to other processes. The average contributions of different processes to the rise in CO2 during Terminations I to V and during earlier terminations are: the rise in Southern Ocean vertical mixing: 36/22 ppmv, the rise in ocean temperature: 26/11 ppmv, iron limitation of the marine biota in the Southern Ocean: 20/14 ppmv, carbonate compensation: 15/7 ppmv, the rise in North Atlantic deep water formation: 13/0 ppmv, the rise in gas exchange due to a decreasing sea ice cover: −8/−7 ppmv, sea level rise: −12/−4 ppmv, and rising terrestrial carbon storage: −13/−6 ppmv. According to our model the smaller interglacial CO2 values in the pre-Vostok period prior to Termination V are mainly caused by smaller interglacial Southern Ocean SST and an Atlantic THC which stayed

Long-term surface pCO2 trends from observations and models

International Nuclear Information System (INIS)

Tjiputra, Jerry F.; Olsen, Are; Heinze, Christoph; Bopp, Laurent; Roy, Tilla

2014-01-01

We estimate regional long-term surface ocean pCO 2 growth rates using all available underway and bottled biogeochemistry data collected over the past four decades. These observed regional trends are compared with those simulated by five state-of-the-art Earth system models over the historical period. Oceanic pCO 2 growth rates faster than the atmospheric growth rates indicate decreasing atmospheric CO 2 uptake, while ocean pCO 2 growth rates slower than the atmospheric growth rates indicate increasing atmospheric CO 2 uptake. Aside from the western sub-polar North Pacific and the subtropical North Atlantic, our analysis indicates that the current observation-based basin-scale trends may be underestimated, indicating that more observations are needed to determine the trends in these regions. Encouragingly, good agreement between the simulated and observed pCO 2 trends is found when the simulated fields are sub sampled with the observational coverage. In agreement with observations, we see that the simulated pCO 2 trends are primarily associated with the increase in surface dissolved inorganic carbon (DIC) associated with atmospheric carbon uptake, and in part by warming of the sea surface. Under the RCP8.5 future scenario, DIC continues to be the dominant driver of pCO 2 trends, with little change in the relative contribution of SST. However, the changes in the hydrological cycle play an increasingly important role. For the contemporary (1970-2011) period, the simulated regional pCO 2 trends are lower than the atmospheric growth rate over 90% of the ocean. However, by year 2100 more than 40% of the surface ocean area has a higher oceanic pCO 2 trend than the atmosphere, implying a reduction in the atmospheric CO 2 uptake rate. The fastest pCO 2 growth rates are projected for the sub-polar North Atlantic, while the high-latitude Southern Ocean and eastern equatorial Pacific have the weakest growth rates, remaining below the atmospheric pCO 2 growth rate. Our work

Long-term surface pCO2 trends from observations and models

Directory of Open Access Journals (Sweden)

Jerry F. Tjiputra

2014-05-01

Full Text Available We estimate regional long-term surface ocean pCO2 growth rates using all available underway and bottled biogeochemistry data collected over the past four decades. These observed regional trends are compared with those simulated by five state-of-the-art Earth system models over the historical period. Oceanic pCO2 growth rates faster than the atmospheric growth rates indicate decreasing atmospheric CO2 uptake, while ocean pCO2 growth rates slower than the atmospheric growth rates indicate increasing atmospheric CO2 uptake. Aside from the western subpolar North Pacific and the subtropical North Atlantic, our analysis indicates that the current observation-based basin-scale trends may be underestimated, indicating that more observations are needed to determine the trends in these regions. Encouragingly, good agreement between the simulated and observed pCO2 trends is found when the simulated fields are subsampled with the observational coverage. In agreement with observations, we see that the simulated pCO2 trends are primarily associated with the increase in surface dissolved inorganic carbon (DIC associated with atmospheric carbon uptake, and in part by warming of the sea surface. Under the RCP8.5 future scenario, DIC continues to be the dominant driver of pCO2 trends, with little change in the relative contribution of SST. However, the changes in the hydrological cycle play an increasingly important role. For the contemporary (1970–2011 period, the simulated regional pCO2 trends are lower than the atmospheric growth rate over 90% of the ocean. However, by year 2100 more than 40% of the surface ocean area has a higher oceanic pCO2 trend than the atmosphere, implying a reduction in the atmospheric CO2 uptake rate. The fastest pCO2 growth rates are projected for the subpolar North Atlantic, while the high-latitude Southern Ocean and eastern equatorial Pacific have the weakest growth rates, remaining below the atmospheric pCO2 growth rate. Our work

Precision requirements for space-based X(CO2) data

International Nuclear Information System (INIS)

Miller, C.E.; Crisp, D.; Miller, C.E.; Salawitch, J.; Sander, S.P.; Sen, B.; Toon, C.; DeCola, P.L.; Olsen, S.C.; Randerson, J.T.; Michalak, A.M.; Alkhaled, A.; Michalak, A.M.; Rayner, P.; Jacob, D.J.; Suntharalingam, P.; Wofsy, S.C.; Jacob, D.J.; Suntharalingam, P.; Wofsy, S.C.; Jones, D.B.A.; Denning, A.S.; Nicholls, M.E.; O'Brien, D.; Doney, S.C.; Pawson, S.; Pawson, S.; Connor, B.J.; Fung, I.Y.; Tans, P.; Wennberg, P.O.; Yung, Y.L.; Law, R.M.

2007-01-01

Precision requirements are determined for space-based column-averaged CO 2 dry air mole fraction X(CO 2 ) data. These requirements result from an assessment of spatial and temporal gradients in X(CO 2 ), the relationship between X(CO 2 ) precision and surface CO 2 flux uncertainties inferred from inversions of the X(CO 2 ) data, and the effects of X(CO 2 ) biases on the fidelity of CO 2 flux inversions. Observational system simulation experiments and synthesis inversion modeling demonstrate that the Orbiting Carbon Observatory mission design and sampling strategy provide the means to achieve these X(CO 2 ) data precision requirements. (authors)

Modeling CO2 Storage in Fractured Reservoirs: Fracture-Matrix Interactions of Free-Phase and Dissolved CO2

Science.gov (United States)

Oldenburg, C. M.; Zhou, Q.; Birkholzer, J. T.

2017-12-01

The injection of supercritical CO2 (scCO2) in fractured reservoirs has been conducted at several storage sites. However, no site-specific dual-continuum modeling for fractured reservoirs has been reported and modeling studies have generally underestimated the fracture-matrix interactions. We developed a conceptual model for enhanced CO2 storage to take into account global scCO2 migration in the fracture continuum, local storage of scCO2 and dissolved CO2 (dsCO2) in the matrix continuum, and driving forces for scCO2 invasion and dsCO2 diffusion from fractures. High-resolution discrete fracture-matrix models were developed for a column of idealized matrix blocks bounded by vertical and horizontal fractures and for a km-scale fractured reservoir. The column-scale simulation results show that equilibrium storage efficiency strongly depends on matrix entry capillary pressure and matrix-matrix connectivity while the time scale to reach equilibrium is sensitive to fracture spacing and matrix flow properties. The reservoir-scale modeling results shows that the preferential migration of scCO2 through fractures is coupled with bulk storage in the rock matrix that in turn retards the fracture scCO2 plume. We also developed unified-form diffusive flux equations to account for dsCO2 storage in brine-filled matrix blocks and found solubility trapping is significant in fractured reservoirs with low-permeability matrix.

Forecasting global atmospheric CO2

International Nuclear Information System (INIS)

Agusti-Panareda, A.; Massart, S.; Boussetta, S.; Balsamo, G.; Beljaars, A.; Engelen, R.; Jones, L.; Peuch, V.H.; Chevallier, F.; Ciais, P.; Paris, J.D.; Sherlock, V.

2014-01-01

A new global atmospheric carbon dioxide (CO 2 ) real-time forecast is now available as part of the preoperational Monitoring of Atmospheric Composition and Climate - Interim Implementation (MACC-II) service using the infrastructure of the European Centre for Medium-Range Weather Forecasts (ECMWF) Integrated Forecasting System (IFS). One of the strengths of the CO 2 forecasting system is that the land surface, including vegetation CO 2 fluxes, is modelled online within the IFS. Other CO 2 fluxes are prescribed from inventories and from off-line statistical and physical models. The CO 2 forecast also benefits from the transport modelling from a state-of-the-art numerical weather prediction (NWP) system initialized daily with a wealth of meteorological observations. This paper describes the capability of the forecast in modelling the variability of CO 2 on different temporal and spatial scales compared to observations. The modulation of the amplitude of the CO 2 diurnal cycle by near-surface winds and boundary layer height is generally well represented in the forecast. The CO 2 forecast also has high skill in simulating day-to-day synoptic variability. In the atmospheric boundary layer, this skill is significantly enhanced by modelling the day-to-day variability of the CO 2 fluxes from vegetation compared to using equivalent monthly mean fluxes with a diurnal cycle. However, biases in the modelled CO 2 fluxes also lead to accumulating errors in the CO 2 forecast. These biases vary with season with an underestimation of the amplitude of the seasonal cycle both for the CO 2 fluxes compared to total optimized fluxes and the atmospheric CO 2 compared to observations. The largest biases in the atmospheric CO 2 forecast are found in spring, corresponding to the onset of the growing season in the Northern Hemisphere. In the future, the forecast will be re-initialized regularly with atmospheric CO 2 analyses based on the assimilation of CO 2 products retrieved from satellite

Assessment of CO2 Mineralization and Dynamic Rock Properties at the Kemper Pilot CO2 Injection Site

Science.gov (United States)

Qin, F.; Kirkland, B. L.; Beckingham, L. E.

2017-12-01

CO2-brine-mineral reactions following CO2 injection may impact rock properties including porosity, permeability, and pore connectivity. The rate and extent of alteration largely depends on the nature and evolution of reactive mineral interfaces. In this work, the potential for geochemical reactions and the nature of the reactive mineral interface and corresponding hydrologic properties are evaluated for samples from the Lower Tuscaloosa, Washita-Fredericksburg, and Paluxy formations. These formations have been identified as future regionally extensive and attractive CO2 storage reservoirs at the CO2 Storage Complex in Kemper County, Mississippi, USA (Project ECO2S). Samples from these formations were obtained from the Geological Survey of Alabama and evaluated using a suite of complementary analyses. The mineral composition of these samples will be determined using petrography and powder X-ray Diffraction (XRD). Using these compositions, continuum-scale reactive transport simulations will be developed and the potential CO2-brine-mineral interactions will be examined. Simulations will focus on identifying potential reactive minerals as well as the corresponding rate and extent of reactions. The spatial distribution and accessibility of minerals to reactive fluids is critical to understanding mineral reaction rates and corresponding changes in the pore structure, including pore connectivity, porosity and permeability. The nature of the pore-mineral interface, and distribution of reactive minerals, will be determined through imaging analysis. Multiple 2D scanning electron microscopy (SEM) backscattered electron (BSE) images and energy dispersive x-ray spectroscopy (EDS) images will be used to create spatial maps of mineral distributions. These maps will be processed to evaluate the accessibility of reactive minerals and the potential for flow-path modifications following CO2 injection. The "Establishing an Early CO2 Storage Complex in Kemper, MS" project is funded by

Doping of alkali, alkaline-earth, and transition metals in covalent-organic frameworks for enhancing CO2 capture by first-principles calculations and molecular simulations.

Science.gov (United States)

Lan, Jianhui; Cao, Dapeng; Wang, Wenchuan; Smit, Berend

2010-07-27

We use the multiscale simulation approach, which combines the first-principles calculations and grand canonical Monte Carlo simulations, to comprehensively study the doping of a series of alkali (Li, Na, and K), alkaline-earth (Be, Mg, and Ca), and transition (Sc and Ti) metals in nanoporous covalent organic frameworks (COFs), and the effects of the doped metals on CO2 capture. The results indicate that, among all the metals studied, Li, Sc, and Ti can bind with COFs stably, while Be, Mg, and Ca cannot, because the binding of Be, Mg, and Ca with COFs is very weak. Furthermore, Li, Sc, and Ti can improve the uptakes of CO2 in COFs significantly. However, the binding energy of a CO2 molecule with Sc and Ti exceeds the lower limit of chemisorptions and, thus, suffers from the difficulty of desorption. By the comparative studies above, it is found that Li is the best surface modifier of COFs for CO2 capture among all the metals studied. Therefore, we further investigate the uptakes of CO2 in the Li-doped COFs. Our simulation results show that at 298 K and 1 bar, the excess CO2 uptakes of the Li-doped COF-102 and COF-105 reach 409 and 344 mg/g, which are about eight and four times those in the nondoped ones, respectively. As the pressure increases to 40 bar, the CO2 uptakes of the Li-doped COF-102 and COF-105 reach 1349 and 2266 mg/g at 298 K, respectively, which are among the reported highest scores to date. In summary, doping of metals in porous COFs provides an efficient approach for enhancing CO2 capture.

Improved solar-driven photocatalytic performance of Ag{sub 2}CO{sub 3}/(BiO){sub 2}CO{sub 3} prepared in-situ

Energy Technology Data Exchange (ETDEWEB)

Zhong, Junbo, E-mail: junbozhong@163.com [Key Laboratory of Green Catalysis of Higher Education Institutes of Sichuan, College of Chemistry and Pharmaceutical Engineering, Sichuan University of Science and Engineering, Zigong 643000 (China); Li, Jianzhang, E-mail: lschmanuscript@163.com [Key Laboratory of Green Catalysis of Higher Education Institutes of Sichuan, College of Chemistry and Pharmaceutical Engineering, Sichuan University of Science and Engineering, Zigong 643000 (China); Huang, Shengtian; Cheng, Chaozhu; Yuan, Wei [Key Laboratory of Green Catalysis of Higher Education Institutes of Sichuan, College of Chemistry and Pharmaceutical Engineering, Sichuan University of Science and Engineering, Zigong 643000 (China); Li, Minjiao [Key Laboratory of Green Catalysis of Higher Education Institutes of Sichuan, College of Chemistry and Pharmaceutical Engineering, Sichuan University of Science and Engineering, Zigong 643000 (China); Sichuan Provincial Academician (Expert) Workstation, Sichuan University of Science and Engineering, Zigong 643000 (China); Ding, Jie [Key Laboratory of Green Catalysis of Higher Education Institutes of Sichuan, College of Chemistry and Pharmaceutical Engineering, Sichuan University of Science and Engineering, Zigong 643000 (China)

2016-05-15

Highlights: • Ag{sub 2}CO{sub 3}/(BiO){sub 2}CO{sub 3} photocatalysts were prepared in-situ. • The photo-induced charge separation rate has been greatly increased. • The photocatalytic activity has been greatly promoted. - Abstract: Ag{sub 2}CO{sub 3}/(BiO){sub 2}CO{sub 3} composites have been fabricated in-situ via a facile parallel flaw co-precipitation method. The specific surface area, structure, morphology, and the separation rate of photo-induced charge pairs of the photocatalysts were characterized by Brunauer–Emmett–Teller (BET) method, X-ray diffraction (XRD), UV–vis diffuse reflectance spectroscopy(DRS), scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), and surface photovoltage (SPV) spectroscopy, respectively. XRD patterns and DRS demonstrated that Ag{sub 2}CO{sub 3} has no effect on the crystal phase and bandgap of (BiO){sub 2}CO{sub 3}. The existence of Ag{sub 2}CO{sub 3} in the composites enhances the separation rate of photo-induced charge pairs of the photocatalysts. The photocatalytic performance of Ag{sub 2}CO{sub 3}/(BiO){sub 2}CO{sub 3} was evaluated by the decolorization of methyl orange (MO) aqueous solution under simulated solar irradiation. It was found that the simulated solar-induced photocatalytic activity of Ag{sub 2}CO{sub 3}/(BiO){sub 2}CO{sub 3} copmposites was significantly improved, which was mainly attributed to the enhanced surface area and the separation rate of photo-induced charge pairs.

Distinctive G Protein-Dependent Signaling by Protease-Activated Receptor 2 (PAR2 in Smooth Muscle: Feedback Inhibition of RhoA by cAMP-Independent PKA.

Directory of Open Access Journals (Sweden)

Wimolpak Sriwai

Full Text Available We examined expression of protease-activated receptors 2 (PAR2 and characterized their signaling pathways in rabbit gastric muscle cells. The PAR2 activating peptide SLIGRL (PAR2-AP stimulated Gq, G13, Gi1, PI hydrolysis, and Rho kinase activity, and inhibited cAMP formation. Stimulation of PI hydrolysis was partly inhibited in cells expressing PAR2 siRNA, Gaq or Gai minigene and in cells treated with pertussis toxin, and augmented by expression of dominant negative regulator of G protein signaling (RGS4(N88S. Stimulation of Rho kinase activity was abolished by PAR-2 or Ga13 siRNA, and by Ga13 minigene. PAR2-AP induced a biphasic contraction; initial contraction was selectively blocked by the inhibitor of PI hydrolysis (U73122 or MLC kinase (ML-9, whereas sustained contraction was selectively blocked by the Rho kinase inhibitor (Y27632. PAR2-AP induced phosphorylation of MLC20, MYPT1 but not CPI-17. PAR2-AP also caused a decrease in the association of NF-kB and PKA catalytic subunit: the effect of PAR2-AP was blocked by PAR2 siRNA or phosphorylation-deficient RhoA (RhoA(S188A. PAR2-AP-induced degradation of IkBa and activation of NF-kB were abolished by the blockade of RhoA activity by Clostridium botulinum C3 exoenzyme suggesting RhoA-dependent activation of NF-kB. PAR2-AP-stimulated Rho kinase activity was significantly augmented by the inhibitors of PKA (myristoylated PKI, IKK2 (IKKIV or NF-kB (MG132, and in cells expressing dominant negative mutants of IKK (IKK(K44A, IkBa (IkBa (S32A/S36A or RhoA(S188A, suggesting feedback inhibition of Rho kinase activity via PKA derived from NF-kB pathway. PAR2-AP induced phosphorylation of RhoA and the phosphorylation was attenuated in cells expressing phosphorylation-deficient RhoA(S188A. Our results identified signaling pathways activated by PAR2 to mediate smooth muscle contraction and a novel pathway for feedback inhibition of PAR2-stimulated RhoA. The pathway involves activation of the NF-kB to

Blowing loop in the EL-4 reactor: CO{sub 2} flow control analogue study; Boucle de soufflage de la centrale EL-4 - regulation du debit CO{sub 2} - etude analogique

Energy Technology Data Exchange (ETDEWEB)

Chazal, G; Merle, J P; Guillemard, B [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires; Leroy, C; Robin, L; Jacquin, J C; Cornudet, A [Societe INDATOM, France (France)

1966-07-01

This report describes one study which contributed to the construction of the Monts d'Arree nuclear power station: EL-4. The reactor is cooled by a CO{sub 2} current provided by 3 turbo-blower groups. The priming vapour for the turbines is taken at the exit of the main CO{sub 2} - H{sub 2}O exchangers. The operation of EL 4 is based on a high degree of centralization of the controls which attributes an important role to the general regulation circuits. This general regulation includes in particular an internal blowing loop which controls the CO{sub 2} flow. The study of the control of this CO{sub 2} flow is made up of 3 parts: - analogue representation of the reactors cooling circuit and of the turbo blower unit. - first test campaign using the analogue computer describing the natural behaviour of the system in the absence of control. theoretical determination of the regulation factors; definition of the regulation using an analogue computer and second test campaign for recording the performances of the blowing loop. The 4. part of the report deals with the analogue study: analogue equations - development. (authors) [French] Ce rapport prend place parmi les etudes de realisation de la Centrale des Monts d'Arree EL-4. Le reacteur est refroidi par une circulation de CO{sub 2} assuree par 3 groupes turbosoufflantes. La vapeur d'entrainement des turbines est prelevee a la sortie des echangeurs principaux CO{sub 2} - H{sub 2}O. L'exploitation de EL-4 repose sur une centralisation poussee des moyens de controle-commande qui attribue un role essentiel aux circuits de regulation generale. Cette regulation generale comporte en particulier une boucle interne de soufflage qui realise un asservissement du debit de CO{sub 2}. L'etude de cette regulation du debit CO{sub 2} comprend 3 parties: - representation analogique du circuit de refroidissement du reacteur et de l'ensemble turbine-soufflante. - premiere campagne d'essais sur calculateur analogique decrivant le comportement

Application of free-air CO2 enrichment (FACE) technology to a forest canopy: A simulation study

International Nuclear Information System (INIS)

Lipfert, F.W.; Hendrey, G.R.; Lewin, K.L.; Alexander, Y.

1992-03-01

Forest ecosystems constitute an important part of the planet's land cover. Understanding their exchanges of carbon with the atmosphere is crucial in projecting future net atmospheric CO 2 increases. It is also important that experimental studies of these processes be performed under conditions which are as realistic as possible, particularly with respect to photosynthesis and evapotranspiration. New technology and experimental protocols now exist which can facilitate studying an undisturbed forest canopy under long-term enriched CO 2 conditions. The International Geosphere Biosphere Program of the International Council of Scientific Unions has established a subprogram on Global Change and Terrestrial Ecosystems (GCTE). This program is driven by two major concerns: to be able to predict the effects of global change on the structure and function of ecosystems, and to predict how these changes will control both atmospheric CO 2 and climate, through various feedback pathways. Brookhaven National Laboratory (BNL) has developed a system for exposing field-grown plants to controlled elevated concentrations of atmospheric gases, without use of confining chambers that alter important atmospheric exchange processes. This system, called FACE for Free Air CO 2 Enrichment. This paper focuses on the fluid mechanics of free-air fumigation and uses a numerical simulation model based on superposed gaussian plumes to project how the present ground-based system could be used to fumigate an elevated forest canopy

Numerical simulations of enhanced gas recovery at the Zalezcze gas field in Poland confirm high CO2 storage capacity and mechanical integrity

International Nuclear Information System (INIS)

Klimkowski, Lukasz; Nagy, Stanislaw; Papiernik, Bartosz; Orlic, Bogdan; Kempka, Thomas

2015-01-01

Natural gas from the Zalecze gas field located in the Fore-Sudetic Monocline of the Southern Permian Basin has been produced since November 1973, and continuous gas production led to a decrease in the initial reservoir pressure from 151 bar to about 22 bar until 2010. We investigated a prospective enhanced gas recovery operation at the Zalecze gas field by coupled numerical hydro-mechanical simulations to account for the CO 2 storage capacity, trapping efficiency and mechanical integrity of the reservoir, cap-rock and regional faults. Dynamic flow simulations carried out indicate a CO 2 storage capacity of 106.6 Mt with a trapping efficiency of about 43% (45.8 Mt CO 2 ) established after 500 years of simulation. Two independent strategies on the assessment of mechanical integrity were followed by two different modeling groups resulting in the implementation of field- to regional-scale hydro-mechanical simulation models. The simulation results based on application of different constitutive laws for the lithological units show deviations of 31% to 93% for the calculated maximum vertical displacements at the reservoir top. Nevertheless, results of both simulation strategies indicate that fault reactivation generating potential leakage pathways from the reservoir to shallower units is very unlikely due to the low fault slip tendency (close to zero) in the Zechstein cap-rocks. Consequently, our simulation results also emphasise that the supra- and sub-saliferous fault systems at the Zalecze gas field are independent and very likely not hydraulically connected. Based on our simulation results derived from two independent modeling strategies with similar simulation results on fault and cap-rock integrity, we conclude that the investigated enhanced gas recovery scheme is feasible, with a negligibly low risk of relevant fault reactivation or formation fluid leakage through the Zechstein cap-rocks. (authors)

Simulated changes in vegetation distribution, land carbon storage, and atmospheric CO{sub 2} in response to a collapse of the North Atlantic thermohaline circulation

Energy Technology Data Exchange (ETDEWEB)

Koehler, Peter [Alfred Wegener Institute for Polar and Marine Research, Bremerhaven (Germany); Joos, Fortunat [University of Bern (Switzerland). Climate and Environmental Physics Institute; Gerber, Stefan [University of Bern (Switzerland). Climate and Environmental Physics Institute; Princeton University, NJ (United States); Knutti, Reto [University of Bern (Switzerland). Climate and Environmental Physics Institute; National Center for Atmospheric Research, Boulder, CO (United States)

2005-12-01

It is investigated how abrupt changes in the North Atlantic (NA) thermohaline circulation (THC) affect the terrestrial carbon cycle. The Lund-Potsdam-Jena Dynamic Global Vegetation Model is forced with climate perturbations from glacial freshwater experiments with the ECBILT-CLIO ocean-atmosphere-sea ice model. A reorganisation of the marine carbon cycle is not addressed. Modelled NA THC collapses and recovers after about a millennium in response to prescribed freshwater forcing. The initial cooling of several Kelvin over Eurasia causes a reduction of extant boreal and temperate forests and a decrease in carbon storage in high northern latitudes, whereas improved growing conditions and slower soil decomposition rates lead to enhanced storage in mid-latitudes. The magnitude and evolution of global terrestrial carbon storage in response to abrupt THC changes depends sensitively on the initial climate conditions. These were varied using results from time slice simulations with the Hadley Centre model HadSM3 for different periods over the past 21 kyr. Changes in terrestrial storage vary between -67 and +50 PgC for the range of experiments with different initial conditions. Simulated peak-to-peak differences in atmospheric CO{sub 2} are 6 and 13 ppmv for glacial and late Holocene conditions. Simulated changes in {delta}{sup 13}C are between 0.15 and 0.25 permille. These simulated carbon storage anomalies during a NA THC collapse depend on their magnitude on the CO{sub 2} fertilisation feedback mechanism. The CO{sub 2} changes simulated for glacial conditions are compatible with available evidence from marine studies and the ice core CO{sub 2} record. The latter shows multi-millennial CO{sub 2} variations of up to 20 ppmv broadly in parallel with the Antarctic warm events A1 to A4 in the South and cooling in the North. (orig.)

Testing simulations of intra- and inter-annual variation in the plant production response to elevated CO(2) against measurements from an 11-year FACE experiment on grazed pasture.

Science.gov (United States)

Li, Frank Yonghong; Newton, Paul C D; Lieffering, Mark

2014-01-01

Ecosystem models play a crucial role in understanding and evaluating the combined impacts of rising atmospheric CO2 concentration and changing climate on terrestrial ecosystems. However, we are not aware of any studies where the capacity of models to simulate intra- and inter-annual variation in responses to elevated CO2 has been tested against long-term experimental data. Here we tested how well the ecosystem model APSIM/AgPasture was able to simulate the results from a free air carbon dioxide enrichment (FACE) experiment on grazed pasture. At this FACE site, during 11 years of CO2 enrichment, a wide range in annual plant production response to CO2 (-6 to +28%) was observed. As well as running the full model, which includes three plant CO2 response functions (plant photosynthesis, nitrogen (N) demand and stomatal conductance), we also tested the influence of these three functions on model predictions. Model/data comparisons showed that: (i) overall the model over-predicted the mean annual plant production response to CO2 (18.5% cf 13.1%) largely because years with small or negative responses to CO2 were not well simulated; (ii) in general seasonal and inter-annual variation in plant production responses to elevated CO2 were well represented by the model; (iii) the observed CO2 enhancement in overall mean legume content was well simulated but year-to-year variation in legume content was poorly captured by the model; (iv) the best fit of the model to the data required all three CO2 response functions to be invoked; (v) using actual legume content and reduced N fixation rate under elevated CO2 in the model provided the best fit to the experimental data. We conclude that in temperate grasslands the N dynamics (particularly the legume content and N fixation activity) play a critical role in pasture production responses to elevated CO2 , and are processes for model improvement. © 2013 John Wiley & Sons Ltd.

The fate of pelagic CaCO3 production in a high CO2 ocean: a model study

Directory of Open Access Journals (Sweden)

C. Ethe

2007-07-01

Full Text Available This model study addresses the change in pelagic calcium carbonate production (CaCO3, as calcite in the model and dissolution in response to rising atmospheric CO2. The parameterization of CaCO3 production includes a dependency on the saturation state of seawater with respect to calcite. It was derived from laboratory and mesocosm studies on particulate organic and inorganic carbon production in Emiliania huxleyi as a function of pCO2. The model predicts values of CaCO3 production and dissolution in line with recent estimates. The effect of rising pCO2 on CaCO3 production and dissolution was quantified by means of model simulations forced with atmospheric CO2 increasing at a rate of 1% per year from 286 ppm to 1144 ppm over a 140 year time-period. The simulation predicts a decrease of CaCO3 production by 27%. The combined change in production and dissolution of CaCO3 yields an excess uptake of CO2 from the atmosphere by the ocean of 5.9 GtC over the period of 140 years.

The role of ocean transport in the uptake of anthropogenic CO2

Directory of Open Access Journals (Sweden)

I. Totterdell

2009-03-01

Full Text Available We compare modeled oceanic carbon uptake in response to pulse CO2 emissions using a suite of global ocean models and Earth system models. In response to a CO2 pulse emission of 590 Pg C (corresponding to an instantaneous doubling of atmospheric CO2 from 278 to 556 ppm, the fraction of CO2 emitted that is absorbed by the ocean is: 37±8%, 56±10%, and 81±4% (model mean ±2σ in year 30, 100, and 1000 after the emission pulse, respectively. Modeled oceanic uptake of pulse CO2 on timescales from decades to about a century is strongly correlated with simulated present-day uptake of chlorofluorocarbons (CFCs and CO2 across all models, while the amount of pulse CO2 absorbed by the ocean from a century to a millennium is strongly correlated with modeled radiocarbon in the deep Southern and Pacific Ocean. However, restricting the analysis to models that are capable of reproducing observations within uncertainty, the correlation is generally much weaker. The rates of surface-to-deep ocean transport are determined for individual models from the instantaneous doubling CO2 simulations, and they are used to calculate oceanic CO2 uptake in response to pulse CO2 emissions of different sizes pulses of 1000 and 5000 Pg C. These results are compared with simulated oceanic uptake of CO2 by a number of models simulations with the coupling of climate-ocean carbon cycle and without it. This comparison demonstrates that the impact of different ocean transport rates across models on oceanic uptake of anthropogenic CO2 is of similar magnitude as that of climate-carbon cycle feedbacks in a single model, emphasizing the important role of ocean transport in the uptake of anthropogenic CO2.

Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO2-H2O systems.

Science.gov (United States)

Liu, Ping; Zhao, Jing; Liu, Jinxiang; Zhang, Meng; Bu, Yuxiang

2014-01-28

In view of the important implications of excess electrons (EEs) interacting with CO2-H2O clusters in many fields, using ab initio molecular dynamics simulation technique, we reveal the structures and dynamics of an EE associated with its localization and subsequent time evolution in heterogeneous CO2-H2O mixed media. Our results indicate that although hydration can increase the electron-binding ability of a CO2 molecule, it only plays an assisting role. Instead, it is the bending vibrations that play the major role in localizing the EE. Due to enhanced attraction of CO2, an EE can stably reside in the empty, low-lying π(*) orbital of a CO2 molecule via a localization process arising from its initial binding state. The localization is completed within a few tens of femtoseconds. After EE trapping, the ∠OCO angle of the core CO2 (-) oscillates in the range of 127°∼142°, with an oscillation period of about 48 fs. The corresponding vertical detachment energy of the EE is about 4.0 eV, which indicates extreme stability of such a CO2-bound solvated EE in [CO2(H2O)n](-) systems. Interestingly, hydration occurs not only on the O atoms of the core CO2 (-) through formation of O⋯H-O H-bond(s), but also on the C atom, through formation of a C⋯H-O H-bond. In the latter binding mode, the EE cloud exhibits considerable penetration to the solvent water molecules, and its IR characteristic peak is relatively red-shifted compared with the former. Hydration on the C site can increase the EE distribution at the C atom and thus reduce the C⋯H distance in the C⋯H-O H-bonds, and vice versa. The number of water molecules associated with the CO2 (-) anion in the first hydration shell is about 4∼7. No dimer-core (C2O4 (-)) and core-switching were observed in the double CO2 aqueous media. This work provides molecular dynamics insights into the localization and time evolution dynamics of an EE in heterogeneous CO2-H2O media.

Optimization of pipeline transport for CO2 sequestration

International Nuclear Information System (INIS)

Zhang, Z.X.; Wang, G.X.; Massarotto, P.; Rudolph, V.

2006-01-01

Coal fired power generation will continue to provide energy to the world for the foreseeable future. However, this energy use is a significant contributor to increased atmospheric CO 2 concentration and, hence, global warming. Capture and disposal of CO 2 has received increased R and D attention in the last decade as the technology promises to be the most cost effective for large scale reductions in CO 2 emissions. This paper addresses CO 2 transport via pipeline from capture site to disposal site, in terms of system optimization, energy efficiency and overall economics. Technically, CO 2 can be transported through pipelines in the form of a gas, a supercritical fluid or in the subcooled liquid state. Operationally, most CO 2 pipelines used for enhanced oil recovery transport CO 2 as a supercritical fluid. In this paper, supercritical fluid and subcooled liquid transport are examined and compared, including their impacts on energy efficiency and cost. Using a commercially available process simulator, ASPEN PLUS 10.1, the results show that subcooled liquid transport maximizes the energy efficiency and minimizes the cost of CO 2 transport over long distances under both isothermal and adiabatic conditions. Pipeline transport of subcooled liquid CO 2 can be ideally used in areas of cold climate or by burying and insulating the pipeline. In very warm climates, periodic refrigeration to cool the CO 2 below its critical point of 31.1 o C, may prove economical. Simulations have been used to determine the maximum safe pipeline distances to subsequent booster stations as a function of inlet pressure, environmental temperature and ground level heat flux conditions

Modeling solubility of CO2/hydrocarbon gas in ionic liquid ([emim][FAP]) using Aspen Plus simulations.

Science.gov (United States)

Bagchi, Bishwadeep; Sati, Sushmita; Shilapuram, Vidyasagar

2017-08-01

The Peng-Robinson equation of state with quadratic van der Waals (vdW) mixing rule model was chosen to perform the thermodynamic calculations in Flash3 column of Aspen Plus to predict the solubility of CO 2 or any one of the hydrocarbons (HCs) among methane, ethane, propane, and butane in an ionic liquid 1-ethyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate ([emim][FAP]). Bubble point pressure, solubility, bubble point temperature, fugacity, and partial molar volume at infinite dilution were obtained from the simulations, and enthalpy of absorption, Gibbs free energy of solvation, and entropy change of absorption were estimated by thermodynamic relations. Results show that carbon chain length has a significant effect on the bubble point pressure. Methane has the highest bubble point pressure among all the considered HCs and CO 2 . The bubble point pressure and fugacity variation with temperature is different for CO 2 as compared to HCs for mole fractions above 0.2. Two different profiles are noticed for enthalpy of absorption when plotted as a function of mole fraction of gas soluble in IL. Partial molar volume of CO 2 decreases with increase in temperature in [emim][FAP], while it is increased for HCs. Bubble point temperature decreases with increase in the mole fraction of the solute. Entropy of solvation increases with temperature till a particular value followed by a decrease with further increase in temperature. Gibbs free energy change of solvation showed that the process of solubility was spontaneous.

Co-simulation of innovative integrated HVAC systems in buildings

Energy Technology Data Exchange (ETDEWEB)

Trcka, Marija; Hensena, Jan L.M.; Wetter, Michael

2010-06-21

Integrated performance simulation of buildings HVAC systems can help in reducing energy consumption and increasing occupant comfort. However, no single building performance simulation (BPS) tool offers sufficient capabilities and flexibilities to analyze integrated building systems and to enable rapid prototyping of innovative building and system technologies. One way to alleviate this problem is to use co-simulation, as an integrated approach to simulation. This article elaborates on issues important for co-simulation realization and discusses multiple possibilities to justify the particular approach implemented in the here described co-simulation prototype. The prototype is validated with the results obtained from the traditional simulation approach. It is further used in a proof-of-concept case study to demonstrate the applicability of the method and to highlight its benefits. Stability and accuracy of different coupling strategies are analyzed to give a guideline for the required coupling time step.

Synthèse de composés oxygénés à partir de CO et H2 Synthesis of Oxygenated Compounds from CO and H2

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Chaumette P.

2006-11-01

Full Text Available Dans cet article sont passés en revue les principaux produits oxygénés qui peuvent être obtenus en utilisant exclusivement le gaz de synthèse, par voie directe ou par l'intermédiaire du méthanol, aisément synthétisé à partir de CO et H2. Une comparaison est effectuée, qui porte essentiellement sur les modes de synthèse, les différents catalyseurs employés et leurs performances. L'aspect mécanistique est abordé en présentant les divers mécanismes proposés pour ces réactions. Il apparaît, dès à présent, que ces voies d'accès vers les produits oxygénés permettraient de remplacer les procédés utilisant les oléfines par des procédés utilisant le méthanol et le gaz de synthèse. In this article are reviewed the principal oxygenated products that can be produced exclusively from synthesis gas either by a straight-run process or through the use of methanol that can be easily obtained from CO and H2. A comparison is made between the synthesis processes, the different catalysts and their performances. An approach of the mechanistic aspects is undertaken by considering the various mechanistic routes proposed for these reactions. It already now appears that such ways of obtaining these oxygenated products would allow to replace processes using olefins by processes using methanol and synthesis gas.

Lattice Boltzmann simulation of dissolution-induced changes in permeability and porosity in 3D CO2 reactive transport

Science.gov (United States)

Tian, Zhiwei; Wang, Junye

2018-02-01

Dissolution and precipitation of rock matrix are one of the most important processes of geological CO2 sequestration in reservoirs. They change connections of pore channels and properties of matrix, such as bulk density, microporosity and hydraulic conductivity. This study builds on a recently developed multi-layer model to account for dynamic changes of microporous matrix that can accurately predict variations in hydraulic properties and reaction rates due to dynamic changes in matrix porosity and pore connectivity. We apply the model to simulate the dissolution and precipitation processes of rock matrix in heterogeneous porous media to quantify (1) the effect of the reaction rate on dissolution and matrix porosity, (2) the effect of microporous matrix diffusion on the overall effective diffusion and (3) the effect of heterogeneity on hydraulic conductivity. The results show the CO2 storage influenced by factors including the matrix porosity change, reaction front movement, velocity and initial properties. We also simulated dissolution-induced permeability enhancement as well as effects of initial porosity heterogeneity. The matrix with very low permeability, which can be unresolved on X-ray CT, do contribute to flow patterns and dispersion. The concentration of reactant H+ increases along the main fracture paths where the flow velocity increases. The product Ca++ shows the inversed distribution pattern against the H+ concentration. This demonstrates the capability of this model to investigate the complex CO2 reactive transport in real 3D heterogeneous porous media.

Spatial Variability in Column CO2 Inferred from High Resolution GEOS-5 Global Model Simulations: Implications for Remote Sensing and Inversions

Science.gov (United States)

Ott, L.; Putman, B.; Collatz, J.; Gregg, W.

2012-01-01

Column CO2 observations from current and future remote sensing missions represent a major advancement in our understanding of the carbon cycle and are expected to help constrain source and sink distributions. However, data assimilation and inversion methods are challenged by the difference in scale of models and observations. OCO-2 footprints represent an area of several square kilometers while NASA s future ASCENDS lidar mission is likely to have an even smaller footprint. In contrast, the resolution of models used in global inversions are typically hundreds of kilometers wide and often cover areas that include combinations of land, ocean and coastal areas and areas of significant topographic, land cover, and population density variations. To improve understanding of scales of atmospheric CO2 variability and representativeness of satellite observations, we will present results from a global, 10-km simulation of meteorology and atmospheric CO2 distributions performed using NASA s GEOS-5 general circulation model. This resolution, typical of mesoscale atmospheric models, represents an order of magnitude increase in resolution over typical global simulations of atmospheric composition allowing new insight into small scale CO2 variations across a wide range of surface flux and meteorological conditions. The simulation includes high resolution flux datasets provided by NASA s Carbon Monitoring System Flux Pilot Project at half degree resolution that have been down-scaled to 10-km using remote sensing datasets. Probability distribution functions are calculated over larger areas more typical of global models (100-400 km) to characterize subgrid-scale variability in these models. Particular emphasis is placed on coastal regions and regions containing megacities and fires to evaluate the ability of coarse resolution models to represent these small scale features. Additionally, model output are sampled using averaging kernels characteristic of OCO-2 and ASCENDS measurement

Regulator of G protein signaling 2 (RGS2 and RGS4 form distinct G protein-dependent complexes with protease activated-receptor 1 (PAR1 in live cells.

Directory of Open Access Journals (Sweden)

Sungho Ghil

Full Text Available Protease-activated receptor 1 (PAR1 is a G-protein coupled receptor (GPCR that is activated by natural proteases to regulate many physiological actions. We previously reported that PAR1 couples to Gi, Gq and G12 to activate linked signaling pathways. Regulators of G protein signaling (RGS proteins serve as GTPase activating proteins to inhibit GPCR/G protein signaling. Some RGS proteins interact directly with certain GPCRs to modulate their signals, though cellular mechanisms dictating selective RGS/GPCR coupling are poorly understood. Here, using bioluminescence resonance energy transfer (BRET, we tested whether RGS2 and RGS4 bind to PAR1 in live COS-7 cells to regulate PAR1/Gα-mediated signaling. We report that PAR1 selectively interacts with either RGS2 or RGS4 in a G protein-dependent manner. Very little BRET activity is observed between PAR1-Venus (PAR1-Ven and either RGS2-Luciferase (RGS2-Luc or RGS4-Luc in the absence of Gα. However, in the presence of specific Gα subunits, BRET activity was markedly enhanced between PAR1-RGS2 by Gαq/11, and PAR1-RGS4 by Gαo, but not by other Gα subunits. Gαq/11-YFP/RGS2-Luc BRET activity is promoted by PAR1 and is markedly enhanced by agonist (TFLLR stimulation. However, PAR1-Ven/RGS-Luc BRET activity was blocked by a PAR1 mutant (R205A that eliminates PAR1-Gq/11 coupling. The purified intracellular third loop of PAR1 binds directly to purified His-RGS2 or His-RGS4. In cells, RGS2 and RGS4 inhibited PAR1/Gα-mediated calcium and MAPK/ERK signaling, respectively, but not RhoA signaling. Our findings indicate that RGS2 and RGS4 interact directly with PAR1 in Gα-dependent manner to modulate PAR1/Gα-mediated signaling, and highlight a cellular mechanism for selective GPCR/G protein/RGS coupling.

Carbon balance of China constrained by CONTRAIL aircraft CO2 measurements

Science.gov (United States)

Jiang, F.; Wang, H. M.; Chen, J. M.; Machida, T.; Zhou, L. X.; Ju, W. M.; Matsueda, H.; Sawa, Y.

2014-09-01

Terrestrial carbon dioxide (CO2) flux estimates in China using atmospheric inversion method are beset with considerable uncertainties because very few atmospheric CO2 concentration measurements are available. In order to improve these estimates, nested atmospheric CO2 inversion during 2002-2008 is performed in this study using passenger aircraft-based CO2 measurements over Eurasia from the Comprehensive Observation Network for Trace gases by Airliner (CONTRAIL) project. The inversion system includes 43 regions with a focus on China, and is based on the Bayesian synthesis approach and the TM5 transport model. The terrestrial ecosystem carbon flux modeled by the Boreal Ecosystems Productivity Simulator (BEPS) model and the ocean exchange simulated by the OPA-PISCES-T model are considered as the prior fluxes. The impacts of CONTRAIL CO2 data on inverted China terrestrial carbon fluxes are quantified, the improvement of the inverted fluxes after adding CONTRAIL CO2 data are rationed against climate factors and evaluated by comparing the simulated atmospheric CO2 concentrations with three independent surface CO2 measurements in China. Results show that with the addition of CONTRAIL CO2 data, the inverted carbon sink in China increases while those in South and Southeast Asia decrease. Meanwhile, the posterior uncertainties over these regions are all reduced (2-12%). CONTRAIL CO2 data also have a large effect on the inter-annual variation of carbon sinks in China, leading to a better correlation between the carbon sink and the annual mean climate factors. Evaluations against the CO2 measurements at three sites in China also show that the CONTRAIL CO2 measurements may have improved the inversion results.

Forecasting carbon budget under climate change and CO2 fertilization for subtropical region in China using integrated biosphere simulator (IBIS) model

Science.gov (United States)

Zhu, Q.; Jiang, H.; Liu, J.; Peng, C.; Fang, X.; Yu, S.; Zhou, G.; Wei, X.; Ju, W.

2011-01-01

The regional carbon budget of the climatic transition zone may be very sensitive to climate change and increasing atmospheric CO2 concentrations. This study simulated the carbon cycles under these changes using process-based ecosystem models. The Integrated Biosphere Simulator (IBIS), a Dynamic Global Vegetation Model (DGVM), was used to evaluate the impacts of climate change and CO2 fertilization on net primary production (NPP), net ecosystem production (NEP), and the vegetation structure of terrestrial ecosystems in Zhejiang province (area 101,800 km2, mainly covered by subtropical evergreen forest and warm-temperate evergreen broadleaf forest) which is located in the subtropical climate area of China. Two general circulation models (HADCM3 and CGCM3) representing four IPCC climate change scenarios (HC3AA, HC3GG, CGCM-sresa2, and CGCM-sresb1) were used as climate inputs for IBIS. Results show that simulated historical biomass and NPP are consistent with field and other modelled data, which makes the analysis of future carbon budget reliable. The results indicate that NPP over the entire Zhejiang province was about 55 Mt C yr-1 during the last half of the 21st century. An NPP increase of about 24 Mt C by the end of the 21st century was estimated with the combined effects of increasing CO2 and climate change. A slight NPP increase of about 5 Mt C was estimated under the climate change alone scenario. Forests in Zhejiang are currently acting as a carbon sink with an average NEP of about 2.5 Mt C yr-1. NEP will increase to about 5 Mt C yr-1 by the end of the 21st century with the increasing atmospheric CO2 concentration and climate change. However, climate change alone will reduce the forest carbon sequestration of Zhejiang's forests. Future climate warming will substantially change the vegetation cover types; warm-temperate evergreen broadleaf forest will be gradually substituted by subtropical evergreen forest. An increasing CO2 concentration will have little

Effects of elevated CO2 and drought on wheat : testing crop simulation models for different experimental and climatic conditions

NARCIS (Netherlands)

Ewert, F.; Rodriguez, D.; Jamieson, P.; Semenov, M.A.; Mitchell, R.A.C.; Goudriaan, J.; Porter, J.R.; Kimball, B.A.; Pinter, P.J.; Manderscheid, R.; Weigel, H.J.; Fangmeier, A.; Fereres, E.; Villalobos, F.

2002-01-01

Effects of increasing carbon dioxide concentration [CO2] on wheat vary depending on water supply and climatic conditions, which are difficult to estimate. Crop simulation models are often used to predict the impact of global atmospheric changes on food production. However, models have rarely been

Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction.

Science.gov (United States)

Montoya, Joseph H; Shi, Chuan; Chan, Karen; Nørskov, Jens K

2015-06-04

In this work, we present DFT simulations that demonstrate the ability of Cu to catalyze CO dimerization in CO2 and CO electroreduction. We describe a previously unreported CO dimer configuration that is uniquely stabilized by a charged water layer on both Cu(111) and Cu(100). Without this charged water layer at the metal surface, the formation of the CO dimer is prohibitively endergonic. Our calculations also demonstrate that dimerization should have a lower activation barrier on Cu(100) than Cu(111), which, along with a more exergonic adsorption energy and a corresponding higher coverage of *CO, is consistent with experimental observations that Cu(100) has a high activity for C-C coupling at low overpotentials. We also demonstrate that this effect is present with cations other than H(+), a finding that is consistent with the experimentally observed pH independence of C2 formation on Cu.

Modeling of CO2 storage in aquifers

International Nuclear Information System (INIS)

Savioli, Gabriela B; Santos, Juan E

2011-01-01

Storage of CO 2 in geological formations is a means of mitigating the greenhouse effect. Saline aquifers are a good alternative as storage sites due to their large volume and their common occurrence in nature. The first commercial CO 2 injection project is that of the Sleipner field in the Utsira Sand aquifer (North Sea). Nevertheless, very little was known about the effectiveness of CO 2 sequestration over very long periods of time. In this way, numerical modeling of CO 2 injection and seismic monitoring is an important tool to understand the behavior of CO 2 after injection and to make long term predictions in order to prevent CO 2 leaks from the storage into the atmosphere. The description of CO 2 injection into subsurface formations requires an accurate fluid-flow model. To simulate the simultaneous flow of brine and CO 2 we apply the Black-Oil formulation for two phase flow in porous media, which uses the PVT data as a simplified thermodynamic model. Seismic monitoring is modeled using Biot's equations of motion describing wave propagation in fluid-saturated poroviscoelastic solids. Numerical examples of CO 2 injection and time-lapse seismics using data of the Utsira formation show the capability of this methodology to monitor the migration and dispersal of CO 2 after injection.

A model-based understanding of solid-oxide electrolysis cells (SOECs) for syngas production by H2O/CO2 co-electrolysis

Science.gov (United States)

Menon, Vikram; Fu, Qingxi; Janardhanan, Vinod M.; Deutschmann, Olaf

2015-01-01

High temperature co-electrolysis of H2O and CO2 offers a promising route for syngas (H2, CO) production via efficient use of heat and electricity. The performance of a SOEC during co-electrolysis is investigated by focusing on the interactions between transport processes and electrochemical parameters. Electrochemistry at the three-phase boundary is modeled by a modified Butler-Volmer approach that considers H2O electrolysis and CO2 electrolysis, individually, as electrochemically active charge transfer pathways. The model is independent of the geometrical structure. A 42-step elementary heterogeneous reaction mechanism for the thermo-catalytic chemistry in the fuel electrode, the dusty gas model (DGM) to account for multi-component diffusion through porous media, and a plug flow model for flow through the channels are used in the model. Two sets of experimental data are reproduced by the simulations, in order to deduce parameters of the electrochemical model. The influence of micro-structural properties, inlet cathode gas velocity, and temperature are discussed. Reaction flow analysis is performed, at OCV, to study methane production characteristics and kinetics during co-electrolysis. Simulations are carried out for configurations ranging from simple one-dimensional electrochemical button cells to quasi-two-dimensional co-flow planar cells, to demonstrate the effectiveness of the computational tool for performance and design optimization.

Adiabatic burning velocity of H2-O2 mixtures diluted with CO2/N2/Ar

International Nuclear Information System (INIS)

Ratna Kishore, V.; Muchahary, Ringkhang; Ray, Anjan; Ravi, M.R.

2009-01-01

Global warming due to CO 2 emissions has led to the projection of hydrogen as an important fuel for future. A lot of research has been going on to design combustion appliances for hydrogen as fuel. This has necessitated fundamental research on combustion characteristics of hydrogen fuel. In this work, a combination of experiments and computational simulations was employed to study the effects of diluents (CO 2 , N 2 , and Ar) on the laminar burning velocity of premixed hydrogen/oxygen flames using the heat flux method. The experiments were conducted to measure laminar burning velocity for a range of equivalence ratios at atmospheric pressure and temperature (300 K) with reactant mixtures containing varying concentrations of CO 2 , N 2 , and Ar as diluents. Measured burning velocities were compared with computed results obtained from one-dimensional laminar premixed flame code PREMIX with detailed chemical kinetics and good agreement was obtained. The effectiveness of diluents in reduction of laminar burning velocity for a given diluent concentration is in the increasing order of argon, nitrogen, carbon dioxide. This may be due to increased capabilities either to quench the reaction zone by increased specific heat or due to reduced transport rates. The lean and stoichiometric H 2 /O 2 /CO 2 flames with 65% CO 2 dilution exhibited cellular flame structures. Detailed three-dimensional simulation was performed to understand lean H 2 /O 2 /CO 2 cellular flame structure and cell count from computed flame matched well with the experimental cellular flame. (author)

Synthesis, characterization and Monte Carlo simulation of CoFe2O4/Polyvinylpyrrolidone nanocomposites: The coercivity investigation

International Nuclear Information System (INIS)

Mirzaee, Sh; Farjami shayesteh, S.; Mahdavifar, S; Hekmatara, S Hoda.

2015-01-01

To study the influence of polymer matrix on the effective magnetic anisotropy constant and coercivity of magnetic nanoparticles, we have synthesized the Cobalt ferrite/Polyvinylpyrrolidone (PVP) nanocomposites by co-precipitation method in four different processes. In addition the Monte Carlo simulation and law of approach to the saturation magnetization have been applied to achieve the anisotropy constants. The obtained experimental and theoretical results showed a decrease in anisotropy constant relative to the bulk cobalt ferrite. We have showed that the PVP matrix can interact with metal cations and made them approximately immobilized to participate in spinel structure. Hence different anisotropy constants or coercivity were obtained for synthesized nanocomposites. In addition, PVP matrix can attach to the surface of magnetic particles and make them approximately non-interacting. The synthesized samples have been characterized by Fourier transform infrared spectroscopy (FT-IR) and X-ray diffraction (XRD). Magnetic measurements were made at room temperature using a vibrating sample magnetometer (VSM). - Highlights: • We studied the effect of polymer matrix on the coercivity of the CoFe 2 O 4 /PVP nanocomposites. • The polymer matrix decreases the anisotropy of the nanocomposite system. • We have synthesized nanocomposites with approximately the same size, but significantly different coercivity. • We showed that the PVP/CoFe 2 O 4 nanocomposite has the considerable coercivity due to the spin hindrance. • Magnetic properties of nanocomposites simulated by Monte Carlo method

Simulation of oxygen-steam gasification with CO{sub 2} adsorption for hydrogen production from empty fruit bunch

Energy Technology Data Exchange (ETDEWEB)

Ahmad, M.M.; Inayat, A.; Yusup, S.; Sabil, K.M. [Universiti Teknologi Petronas, Bandar Seri Iskandar, Tronoh (Malaysia). Center of Biofuel and Biochemical, Green Technology Mission Oriented Research

2011-07-01

The world is facing a critical situation in which fossil fuel reservoir is depleting while the demand for energy is increasing worldwide. Scientists globally have shifted their effort towards developing alternative sustainable fuels and quite a number of technologies have been discovered. One potential alternative solution is to produce energy from hydrogen as its energy content per kilogram is three times larger than that of gasoline. The combustion of hydrogen produces water instead of greenhouse gases, along with energy, making hydrogen even more attractive as a clean fuel. Current study focuses on the process development of hydrogen production via gasification of Empty Fruit Bunch (EFB) with in-situ adsorption of CO{sub 2} based on equilibrium modeling approach. The process flowsheet simulation is performed using iCON, PETRONAS process simulation software. This work investigates the influence of the temperature within the range of 600 to 1000 C and steam/biomass ratio between 0.1 and 1.0 on the hydrogen yield and product gas composition. The importance of different reactions involved in the system is also discussed. Using the simulation, the optimal operating conditions are predicted to be at 800 C and steam/biomass ratio of 0.6. Hydrogen yield of 149g kg{sup -1} of EFB can be obtained at 1000 C. The preliminary economic potential per annum of the oxygen-steam gasification system coupled with in situ CO{sub 2} adsorption is RM 6.64 x 10{sup 6} or approximately USD 2 x 10{sup 6}.

Mechano-chemical pathways to H2O and CO2 splitting

Science.gov (United States)

Vedadi, Mohammad H.; Haas, Stephan

2011-10-01

The shock-induced collapse of CO2-filled nanobubbles is investigated using molecular dynamics simulations based on a reactive force field. The energetic nanojet and high-pressure water hammer shock formed during and after collapse of the nanobubble trigger mechano-chemical H2O-CO2 reactions, some of which lead to splitting of water and formation of O2 molecules. The dominant pathways through which splitting of water molecules occur are identified.

Why is Dawsonite Absent in CO2 Charged Reservoirs?

International Nuclear Information System (INIS)

Hellevang, H.; Declercq, J.; Aagaard, P.

2011-01-01

Growth of the sodium-aluminium-hydroxy carbonate dawsonite (NaAl(OH) 2 CO 3 ) after charging saline aquifers with CO 2 has been assumed in a plethora of numerical simulations at different mineralogies, aqueous solutions, pressures and temperatures. It appears however that dawsonite is less abundant than expected in natural CO 2 storage analogues if we take into account the thermodynamic stability alone. We have mapped the thermodynamic stability of dawsonite relative to mineral phases like albite, kaolinite and analcime from 37 to 200 C and performed closed-system batch kinetic simulations using a new kinetic expression including a nucleation term based on classical nucleation theory, and a growth term that was based on BCF growth theory. Using this rate equation, we have performed a sensitivity study on dawsonite growth on mineralogy, temperature, CO 2 pressure, nucleation rate and its dependencies on temperature and affinity, and on the dawsonite precipitation rate coefficient. Simulations with dawsonite growth disabled showed that the maximum over-saturation reached for dawsonite for seawater-like solutions never exceeded 3-4 times over-saturation. The positive effect on dawsonite growth of increasing the CO 2 pressure was mostly neutralized by higher acidity. Decreasing the precipitation rate coefficient by 5 orders of magnitude had a limited effect on the onset of significant growth, but the amount of dawsonite formed at the end of the 1 000 years simulated time was only 37% below the high-rate case. Reducing the nucleation rates had similar effects leading to postponed dawsonite growth. Finally, based on thermodynamic considerations and numerical simulations, we suggest that the potential of dawsonite growth is limited to a medium-temperature window framed by a high thermodynamic stability relative to competing mineral phases at low temperatures, but with rapidly diminishing nucleation and growth rates at lower temperatures constrained by energy barriers

Co-Simulation of Hybrid Systems with SpaceEx and Uppaal

DEFF Research Database (Denmark)

Bogomolov, Sergiy; Greitschus, Marius; Jensen, Peter Gjøl

2015-01-01

The Functional Mock-up Interface (FMI) is an industry standard which enables co-simulation of complex heterogeneous systems using multiple simulation engines. In this paper, we show how to use FMI in order to co-simulate hybrid systems modeled in the model checkers SPACEEX and UPPAAL. We show how...

Operational behaviour of CO{sub 2} booster systems; Betriebsverhalten von CO{sub 2}-Booster-Systemen

Energy Technology Data Exchange (ETDEWEB)

Javerschek, Oliver; Hieble, Tobias [BITZER Kuehlmaschinenbau GmbH, Sindelfingen (Germany)

2011-07-01

The operating characteristics of booster systems and the resulting operating conditions of CO{sub 2} booster systems in supermarket refrigeration are explained and discussed. Criteria and challenges of different operating and load conditions are gone into. Simulated and measured operating states of a small-scale booster system are compared and evaluated. [German] In der vorliegenden Veroeffentlichung werden unterschiedliche Betriebsverhalten und die daraus resultierenden Betriebsbedingungen von CO{sub 2}-Booster-Systemen in der Supermarktkaelte erlaeutert und diskutiert. Dabei werden wesentliche Kriterien und Herausforderungen bei den unterschiedlichen Betriebs- und Lastbedingungen besprochen. Ausserdem werden simulierte und gemessene Betriebszustaende einer kleinen Booster-Kaelteanlage vergleichend betrachtet und bewertet.

Simulation of CO2 Sequestration at Rock Spring Uplift, Wyoming: Heterogeneity and Uncertainties in Storage Capacity, Injectivity and Leakage

Energy Technology Data Exchange (ETDEWEB)

Deng, Hailin [Los Alamos National Laboratory; Dai, Zhenxue [Los Alamos National Laboratory; Jiao, Zunsheng [Wyoming State Geological Survey; Stauffer, Philip H. [Los Alamos National Laboratory; Surdam, Ronald C. [Wyoming State Geological Survey

2011-01-01

Many geological, geochemical, geomechanical and hydrogeological factors control CO{sub 2} storage in subsurface. Among them heterogeneity in saline aquifer can seriously influence design of injection wells, CO{sub 2} injection rate, CO{sub 2} plume migration, storage capacity, and potential leakage and risk assessment. This study applies indicator geostatistics, transition probability and Markov chain model at the Rock Springs Uplift, Wyoming generating facies-based heterogeneous fields for porosity and permeability in target saline aquifer (Pennsylvanian Weber sandstone) and surrounding rocks (Phosphoria, Madison and cap-rock Chugwater). A multiphase flow simulator FEHM is then used to model injection of CO{sub 2} into the target saline aquifer involving field-scale heterogeneity. The results reveal that (1) CO{sub 2} injection rates in different injection wells significantly change with local permeability distributions; (2) brine production rates in different pumping wells are also significantly impacted by the spatial heterogeneity in permeability; (3) liquid pressure evolution during and after CO{sub 2} injection in saline aquifer varies greatly for different realizations of random permeability fields, and this has potential important effects on hydraulic fracturing of the reservoir rock, reactivation of pre-existing faults and the integrity of the cap-rock; (4) CO{sub 2} storage capacity estimate for Rock Springs Uplift is 6614 {+-} 256 Mt at 95% confidence interval, which is about 36% of previous estimate based on homogeneous and isotropic storage formation; (5) density profiles show that the density of injected CO{sub 2} below 3 km is close to that of the ambient brine with given geothermal gradient and brine concentration, which indicates CO{sub 2} plume can sink to the deep before reaching thermal equilibrium with brine. Finally, we present uncertainty analysis of CO{sub 2} leakage into overlying formations due to heterogeneity in both the target saline

CO2 Frost Phenomenon for Binary System of Methane-Carbon Dioxide Mixtures

Directory of Open Access Journals (Sweden)

Gede Wibawa

2015-12-01

Full Text Available In the present study, the CO2 frost phenomenon of CH4-CO2 mixtures has been observed for the rational design of CO2 removal from natural gas using a controlled freeze out area. The CO2 frost conditions were estimated using the ZNE method and process simulation software (Aspen HYSYS® v7.3. The experiment was carried out using a double pipe heat exchanger (DPHE with the concentration of CO2 in the gas mixture at 5 and 10% and pressure of the gas mixture from 1 to 20 bar. The equilibrium temperature predictions of the ZNE method and the process simulation software only had a slight difference, with a magnitude deviation of less than 1% for pressures below 20 bar and 3% for pressures in the range of 20-30 bar, respectively. In the experimental study, CO2 frost formation was detected at pressures of 1, 5, 10 and 20 bar. The locations of the initial CO2 frost formation were determined using a pressure drop indicator associated with the predicted frost temperatures obtained from the ZNE method and the process simulation software. For all studied variables, the locations of initial CO2 frost formation were found at 0.887-1.531 m from the inlet.

Area 2. Use Of Engineered Nanoparticle-Stabilized CO₂ Foams To Improve Volumetric Sweep Of CO₂ EOR Processes

Energy Technology Data Exchange (ETDEWEB)

DiCarlo, David [Univ. of Texas, Austin, TX (United States); Huh, Chun [Univ. of Texas, Austin, TX (United States); Johnston, Keith P. [Univ. of Texas, Austin, TX (United States)

2015-01-31

The goal of this project was to develop a new CO₂ injection enhanced oil recovery (CO₂-EOR) process using engineered nanoparticles with optimized surface coatings that has better volumetric sweep efficiency and a wider application range than conventional CO₂-EOR processes. The main objectives of this project were to (1) identify the characteristics of the optimal nanoparticles that generate extremely stable CO₂ foams in situ in reservoir regions without oil; (2) develop a novel method of mobility control using “self-guiding” foams with smart nanoparticles; and (3) extend the applicability of the new method to reservoirs having a wide range of salinity, temperatures, and heterogeneity. Concurrent with our experimental effort to understand the foam generation and transport processes and foam-induced mobility reduction, we also developed mathematical models to explain the underlying processes and mechanisms that govern the fate of nanoparticle-stabilized CO₂ foams in porous media and applied these models to (1) simulate the results of foam generation and transport experiments conducted in beadpack and sandstone core systems, (2) analyze CO₂ injection data received from a field operator, and (3) aid with the design of a foam injection pilot test. Our simulator is applicable to near-injection well field-scale foam injection problems and accounts for the effects due to layered heterogeneity in permeability field, foam stabilizing agents effects, oil presence, and shear-thinning on the generation and transport of nanoparticle-stabilized C/W foams. This report presents the details of our experimental and numerical modeling work and outlines the highlights of our findings.

Chambers versus Relaxed Eddy Accumulation: an intercomparison study of two methods for short-term measurements of biogenic CO2 fluxes

Science.gov (United States)

Jasek, Alina; Zimnoch, Miroslaw; Gorczyca, Zbigniew; Chmura, Lukasz; Necki, Jaroslaw

2014-05-01

The presented work is a part of comprehensive study aimed at thorough characterization of carbon cycle in the urban environment of Krakow, southern Poland. In the framework of this study two independent methods were employed to quantify biogenic CO2 flux in the city: (i) closed chambers, and (ii) Relaxed Eddy Accumulation (REA). The results of a three-day intensive intercomparison campaign performed in July 2013 and utilizing both measurement methods are reported here. The chamber method is a widely used approach for measurements of gas exchange between the soil and the atmosphere. The system implemented in this study consisted of a single chamber operating in a closed-dynamic mode, combined with Vaisala CarboCAP infrared CO2 sensor in a mobile setup. An alternative flux measurement method, covering larger area is represented by REA, which is a modification of the eddy covariance method. It consists of a 3D anemometer (Gill Windmaster Pro) and the system collecting updraft and downdraft samples to 5-litre Tedlar bags. The CO2 mixing ratios in the collected samples are measured by Picarro G2101i analyzer. The setup consists of two sets of bags so that the sampling can be performed continuously with 15-min temporal resolution. A 48-hectares open meadow located close the city center was chosen as a test site for comparison of the two methods of CO2 flux measurements outlined above. In the middle of the meadow a 3-metre high tripod was installed with the anemometer and REA inlet system. For a period of 46 hours the system was measuring net CO2 flux from the surrounding area. A meteorological conditions and intensity of photosynthetically active radiation (PAR) were also recorded. In the same time, CO2 flux from several points around the REA inlet was measured with the chamber system, resulting in 93 values for both respiration and net CO2 flux. Chamber results show rather homogenous distribution of the soil CO2 flux (the mean value equal to 40.9 ± 2.2 mmol/m2h), with

NETL CO₂ Storage prospeCtive Resource Estimation Excel aNalysis (CO₂-SCREEN) User's Manual

Energy Technology Data Exchange (ETDEWEB)

Sanguinito, Sean M. [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Goodman, Angela [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Levine, Jonathan [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)

2017-04-03

This user’s manual guides the use of the National Energy Technology Laboratory’s (NETL) CO₂ Storage prospeCtive Resource Estimation Excel aNalysis (CO₂-SCREEN) tool, which was developed to aid users screening saline formations for prospective CO₂ storage resources. CO₂- SCREEN applies U.S. Department of Energy (DOE) methods and equations for estimating prospective CO₂ storage resources for saline formations. CO2-SCREEN was developed to be substantive and user-friendly. It also provides a consistent method for calculating prospective CO₂ storage resources that allows for consistent comparison of results between different research efforts, such as the Regional Carbon Sequestration Partnerships (RCSP). CO₂-SCREEN consists of an Excel spreadsheet containing geologic inputs and outputs, linked to a GoldSim Player model that calculates prospective CO₂ storage resources via Monte Carlo simulation.

The effect of the substitution of D{sub 2}O for H{sub 2}O on the degradation of myosin {beta} in solution by heat and by {sup 60}Co {gamma} radiation (1962); Effet de la substitution de D{sub 2}O a H{sub 2}O sur l'alteration de la Myosine B en solution par la chaleur et par les rayons {gamma} du {sup 60}CO (1962)

Energy Technology Data Exchange (ETDEWEB)

Pinset-Harstrom, I.; Fritsch, A. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1962-07-01

(1) Alterations of myosin B produced by heat or irradiation are shown to be qualitatively identical as demonstrated by analytical centrifugation. (2) A considerable isotope effect was demonstrated using 75 per cent D{sub 2}O in the solvent. The sensitivity of myosin B to heat and irradiation is discussed in the light of this isotope effect. (3) Polymers appearing upon heat treatment of myosin B seem to be of a very different nature than the polymers occurring alter a similar treatment upon myosin A. Polymers obtained from myosin B can be depolymerized by ATP and they appear in a much narrower temperature range than myosin A polymers. This fact indicates a considerable difference in the activation enthalpies in the two reactions. (authors) [French] (1) Cette etude montre que les alterations de la myosine B provoquees par la chaleur et par l'irradiation aux rayons {gamma} sont - telles qu'elles apparaissent a l'ultracentrifugation analytique - qualitativement semblables. (2) Nous avons observe un effet isotopique considerable de la presence de 75 pour cent de D{sub 2}O dans le solvant sur la sensibilite de la myosine B envers ces deux agents, et nous avons presente une tentative d'explication de ce fait. (3) Les polymeres qui apparaissent apres un traitement par la chaleur de la myosine semblent etre d'une nature tres differente des polymeres que l'on voit apparaitre apres un traitement identique de la myosine A. Ceux obtenus a partir de le myosine B sont depolymerisables par l'intermediaire de l'ATP et apparaissent dans une zone de temperature beaucoup plus etroite que celles de la myosine A. Ce dernier fait indique une difference considerable de l'enthalpie d'activation des deux reactions. (auteurs)

The effect of the substitution of D{sub 2}O for H{sub 2}O on the degradation of myosin {beta} in solution by heat and by {sup 60}Co {gamma} radiation (1962); Effet de la substitution de D{sub 2}O a H{sub 2}O sur l'alteration de la Myosine B en solution par la chaleur et par les rayons {gamma} du {sup 60}CO (1962)

Energy Technology Data Exchange (ETDEWEB)

Pinset-Harstrom, I; Fritsch, A [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1962-07-01

(1) Alterations of myosin B produced by heat or irradiation are shown to be qualitatively identical as demonstrated by analytical centrifugation. (2) A considerable isotope effect was demonstrated using 75 per cent D{sub 2}O in the solvent. The sensitivity of myosin B to heat and irradiation is discussed in the light of this isotope effect. (3) Polymers appearing upon heat treatment of myosin B seem to be of a very different nature than the polymers occurring alter a similar treatment upon myosin A. Polymers obtained from myosin B can be depolymerized by ATP and they appear in a much narrower temperature range than myosin A polymers. This fact indicates a considerable difference in the activation enthalpies in the two reactions. (authors) [French] (1) Cette etude montre que les alterations de la myosine B provoquees par la chaleur et par l'irradiation aux rayons {gamma} sont - telles qu'elles apparaissent a l'ultracentrifugation analytique - qualitativement semblables. (2) Nous avons observe un effet isotopique considerable de la presence de 75 pour cent de D{sub 2}O dans le solvant sur la sensibilite de la myosine B envers ces deux agents, et nous avons presente une tentative d'explication de ce fait. (3) Les polymeres qui apparaissent apres un traitement par la chaleur de la myosine semblent etre d'une nature tres differente des polymeres que l'on voit apparaitre apres un traitement identique de la myosine A. Ceux obtenus a partir de le myosine B sont depolymerisables par l'intermediaire de l'ATP et apparaissent dans une zone de temperature beaucoup plus etroite que celles de la myosine A. Ce dernier fait indique une difference considerable de l'enthalpie d'activation des deux reactions. (auteurs)

Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigation.

Science.gov (United States)

González-López, Jorge; Cockcroft, Jeremy K; Fernández-González, Ángeles; Jimenez, Amalia; Grau-Crespo, Ricardo

2017-10-01

The cobalt carbonate hydroxide Co 2 CO 3 (OH) 2 is a technologically important solid which is used as a precursor for the synthesis of cobalt oxides in a wide range of applications. It also has relevance as a potential immobilizer of the toxic element cobalt in the natural environment, but its detailed crystal structure is so far unknown. The structure of Co 2 CO 3 (OH) 2 has now been investigated using density functional theory (DFT) simulations and powder X-ray diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. Two possible monoclinic phases are considered, with closely related but symmetrically different crystal structures, based on those of the minerals malachite [Cu 2 CO 3 (OH) 2 ] and rosasite [Cu 1.5 Zn 0.5 CO 3 (OH) 2 ], as well as an orthorhombic phase that can be seen as a common parent structure for the two monoclinic phases, and a triclinic phase with the structure of the mineral kolwezite [Cu 1.34 Co 0.66 CO 3 (OH) 2 ]. The DFT simulations predict that the rosasite-like and malachite-like phases are two different local minima of the potential energy landscape for Co 2 CO 3 (OH) 2 and are practically degenerate in energy, while the orthorhombic and triclinic structures are unstable and experience barrierless transformations to the malachite phase upon relaxation. The best fit to the PXRD data is obtained using a rosasite model [monoclinic with space group P112 1 /n and cell parameters a = 3.1408 (4) Å, b = 12.2914 (17) Å, c = 9.3311 (16) Å and γ = 82.299 (16)°]. However, some features of the PXRD pattern are still not well accounted for by this refinement and the residual parameters are relatively poor. The relationship between the rosasite and malachite phases of Co 2 CO 3 (OH) 2 is discussed and it is shown that they can be seen as polytypes. Based on the similar calculated stabilities of these two polytypes, it is speculated that some level of stacking disorder could account for the poor

A Multi-scale Approach for CO2 Accounting and Risk Analysis in CO2 Enhanced Oil Recovery Sites

Science.gov (United States)

Dai, Z.; Viswanathan, H. S.; Middleton, R. S.; Pan, F.; Ampomah, W.; Yang, C.; Jia, W.; Lee, S. Y.; McPherson, B. J. O. L.; Grigg, R.; White, M. D.

2015-12-01

Using carbon dioxide in enhanced oil recovery (CO2-EOR) is a promising technology for emissions management because CO2-EOR can dramatically reduce carbon sequestration costs in the absence of greenhouse gas emissions policies that include incentives for carbon capture and storage. This study develops a multi-scale approach to perform CO2 accounting and risk analysis for understanding CO2 storage potential within an EOR environment at the Farnsworth Unit of the Anadarko Basin in northern Texas. A set of geostatistical-based Monte Carlo simulations of CO2-oil-water flow and transport in the Marrow formation are conducted for global sensitivity and statistical analysis of the major risk metrics: CO2 injection rate, CO2 first breakthrough time, CO2 production rate, cumulative net CO2 storage, cumulative oil and CH4 production, and water injection and production rates. A global sensitivity analysis indicates that reservoir permeability, porosity, and thickness are the major intrinsic reservoir parameters that control net CO2 injection/storage and oil/CH4 recovery rates. The well spacing (the distance between the injection and production wells) and the sequence of alternating CO2 and water injection are the major operational parameters for designing an effective five-spot CO2-EOR pattern. The response surface analysis shows that net CO2 injection rate increases with the increasing reservoir thickness, permeability, and porosity. The oil/CH4 production rates are positively correlated to reservoir permeability, porosity and thickness, but negatively correlated to the initial water saturation. The mean and confidence intervals are estimated for quantifying the uncertainty ranges of the risk metrics. The results from this study provide useful insights for understanding the CO2 storage potential and the corresponding risks of commercial-scale CO2-EOR fields.

Corrosion studies on casing steel in CO2 storage environments

NARCIS (Netherlands)

Zhang, X.; Zevenbergen, J.F.; Benedictus, T.

2013-01-01

The corrosion behavior of casing steel N80 in brine plus CO2 was studied in autoclave to simulate the CO2 storage environment. The brine solution used in the study contained 130 g/l NaCl, 22.2 g/l CaCl2 and 4 g/l MgCl2. The CO2 was charged in the autoclave at different pressures (60, 80 and 100 bar)

Techno-economic study of CO2 capture from an existing coal-fired power plant: MEA scrubbing vs. O2/CO2 recycle combustion

International Nuclear Information System (INIS)

Singh, D.; Croiset, E.; Douglas, P.L.; Douglas, M.A.

2003-01-01

The existing fleet of modern pulverised coal fired power plants represents an opportunity to achieve significant reductions in greenhouse gas emissions in the coming years providing that efficient and economical CO 2 capture technologies are available for retrofit. One option is to separate CO 2 from the products of combustion using conventional approaches such as amine scrubbing. An emerging alternative, commonly known as O 2 /CO 2 recycle combustion, involves burning the coal with oxygen in an atmosphere of recycled flue gas. Both approaches can be retrofitted to existing units, however they consume significant amounts of energy to capture, purify and compress the CO 2 for subsequent sequestration. This paper presents a techno-economic comparison of the performance of the two approaches. The comparison was developed using the commercial process simulation packages, Hysys and Aspen Plus. The results show that both processes are expensive options to capture CO 2 from coal power plants, however O 2 /CO 2 appears to be a more attractive retrofit than MEA scrubbing. The CO 2 capture cost for the MEA case is USD 53/ton of CO 2 avoided, which translates into 3.3 cents/kW h. For the O 2 /CO 2 case the CO 2 capture cost is lower at USD 35/ton of CO 2 avoided, which translates into 2.4 cents/kW h. These capture costs represent an approximate increase of 20-30% in current electricity prices

Gas permeation process for post combustion CO2 capture

International Nuclear Information System (INIS)

Pfister, Marc

2017-01-01

CO 2 Capture and Storage (CCS) is a promising solution to separate CO 2 from flue gas, to reduce the CO 2 emissions in the atmosphere, and hence to reduce global warming. In CCS, one important constraint is the high additional energy requirement of the different capture processes. That statement is partly explained by the low CO 2 fraction in the inlet flue gas and the high output targets in terms of CO 2 capture and purity (≥90%). Gas permeation across dense membrane can be used in post combustion CO 2 capture. Gas permeation in a dense membrane is ruled by a mass transfer mechanism and separation performance in a dense membrane are characterized by component's effective permeability and selectivity. One of the newest and encouraging type of membrane in terms of separation performance is the facilitated transport membrane. Each particular type of membrane is defined by a specific mass transfer law. The most important difference to the mass transfer behavior in a dense membrane is related to the facilitated transport mechanism and the solution diffusion mechanism and its restrictions and limitations. Permeation flux modelling across a dense membrane is required to perform a post combustion CO 2 capture process simulation. A CO 2 gas permeation separation process is composed of a two-steps membrane process, one drying step and a compression unit. Simulation on the energy requirement and surface area of the different membrane modules in the global system are useful to determine the benefits of using dense membranes in a post combustion CO 2 capture technology. (author)

Stereochemistry and mechanism of the reduction of some bicyclo (2-2-1-) heptane-2-ones by metals dissolved in liquid ammonia; Stereochimie et mecanisme de la reduction de quelques bicyclo (2-2-1) heptanones-2 par les metaux dissous dans l'ammoniac liquide

Energy Technology Data Exchange (ETDEWEB)

Coulombeau, A [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

1969-07-01

A systematic experimental study of the reduction of four bicyclo(2-2-1)hepta n-2-ones by dissolved alkaline and alkaline-earth metals in liquid ammonia is reported. Chapter one: models of metal-ammonia solutions and mechanisms of the reduction of ketones by these solutions are rapidly recalled. Chapter two: results obtained in the thermodynamic equilibration of three pairs of epimeric alcohols which formally derive from three of the starting ketones are presented. Chapter three: deals with the results obtained in the reduction of the ketones in the absence or the presence of a proton source. A new interpretation of these results is given and is based upon two different effects: - the torsional interaction created by the bridgehead substituent on the C-O bond which favours the formation of the endo alcohol; - the difference of steric hindrance between the two sides (exo and endo) defined by the plane of the carbonyl group of the starting molecule, which favours the attack of the metal cation from one side or the other, and therefore the formation of the exo or the endo epimer. This mechanism is generalised in a model which is tested by means of some examples published in the literature. It then appears able to construe correctly the obtained results. (author) [French] Une etude experimentale systematique de la reduction de quatre bicyclo-(2-2-1)heptanones-2 par les metaux alcalins et alcalino-terreux dissous dans l'ammoniac liquide a ete effectuee. 1er chapitre: on y rappelle rapidement les modeles proposes pour la structure des solutions metalliques dans l'ammoniac liquide, ainsi que les mecanismes de reduction des cetones par ces solutions. 2eme chapitre: on y presente les resultats obtenus lors de l'equilibration thermodynamique de trois couples d'alcools epimeres derivant de trois des cetones reduites. 3eme chapitre: il concerne les resultats obtenus lors de la reduction des cetones en l'absence ou en presence de donneurs de protons. Une interpretation nouvelle

Computational Studies of CO 2 Sorption and Separation in an Ultramicroporous Metal–Organic Material

KAUST Repository

Forrest, Katherine A.

2013-08-29

Grand canonical Monte Carlo (GCMC) simulations of CO2 sorption and separation were performed in [Zn(pyz)2SiF6], a metal-organic material (MOM) consisting of a square grid of Zn2+ ions coordinated to pyrazine (pyz) linkers and pillars of SiF6 2- ions. This MOM was recently shown to have an unprecedented selectivity for CO2 over N2, CH4, and H 2 under industrially relevant conditions. The simulated CO 2 sorption isotherms and calculated isosteric heat of adsorption, Qst, values were in excellent agreement with the experimental data for all the state points considered. CO2 saturation in [Zn(pyz) 2SiF6] was achieved at near-ambient temperatures and pressures lower than 1.0 atm. Moreover, the sorbed CO2 molecules were representative of a liquid/fluid under such conditions as confirmed through calculating the isothermal compressibility, βT, values. The simulated CO2 uptakes within CO2/N2 (10:90), CO2/CH4 (50:50), and CO2/H2 (30:70) mixture compositions, characteristic of flue gas, biogas, and syngas, respectively, were comparable to those that were produced in the single-component CO2 sorption simulations. The modeled structure at saturation revealed a loading of 1 CO2 molecule per unit cell. The favored CO2 sorption site was identified as the attraction of the carbon atoms of CO2 molecules to four equatorial fluorine atoms of SiF6 2- anions simultaneously, resulting in CO2 molecules localized at the center of the channel. Furthermore, experimental studies have shown that [Zn(pyz)2SiF6] sorbed minimal amounts of CO2 and N2 at their respective liquid temperatures. Analysis of the crystal structure at 100 K revealed that the unit cell undergoes a slight contraction in all dimensions and contains pyrazine rings that are mildly slanted with an angle of 13.9. Additionally, molecular dynamics (MD) simulations revealed that the sorbate molecules are anchored to the framework at low temperatures, which inhibits diffusion. Thus, it is hypothesized that the sorbed molecules

Modeling of fate and transport of co-injection of H2S with CO2 in deep saline formations

Energy Technology Data Exchange (ETDEWEB)

Zhang, W.; Xu, T.; Li, Y.

2010-12-15

The geological storage of CO{sub 2} in deep saline formations is increasing seen as a viable strategy to reduce the release of greenhouse gases into the atmosphere. However, costs of capture and compression of CO{sub 2} from industrial waste streams containing small quantities of sulfur and nitrogen compounds such as SO{sub 2}, H{sub 2}S and N{sub 2} are very expensive. Therefore, studies on the co-injection of CO{sub 2} containing other acid gases from industrial emissions are very important. In this paper, numerical simulations were performed to study the co-injection of H{sub 2}S with CO{sub 2} in sandstone and carbonate formations. Results indicate that the preferential dissolution of H{sub 2}S gas (compared with CO{sub 2} gas) into formation water results in the delayed breakthrough of H{sub 2}S gas. Co-injection of H{sub 2}S results in the precipitation of pyrite through interactions between the dissolved H{sub 2}S and Fe{sup 2+} from the dissolution of Fe-bearing minerals. Additional injection of H{sub 2}S reduces the capabilities for solubility and mineral trappings of CO{sub 2} compared to the CO{sub 2} only case. In comparison to the sandstone (siliciclastic) formation, the carbonate formation is less favorable to the mineral sequestration of CO{sub 2}. Different from CO{sub 2} mineral trapping, the presence of Fe-bearing siliciclastic and/or carbonate is more favorable to the H{sub 2}S mineral trapping.

Numerical modeling of CO2 mineralisation during storage in deep saline aquifers

NARCIS (Netherlands)

Ranganathan, P.; Van Hemert, P.; Rudolph, S.J.; Zitha, P.L.J.

2011-01-01

Simulations are performed to evaluate the feasibility of a potential site within the Rotliegend sandstone formation in the Dutch subsurface at a depth of around 3000 m for CO2 sequestration using the numerical simulator CMG-GEM. Three CO2 storage trapping mechanisms are studied: (1) mobility

Functionalized dithiocarbamate chelating resin for the removal of Co2+ from simulated wastewater

Science.gov (United States)

Shi, Xuewei; Fu, Linwei; Wu, Yanyang; Zhao, Huiling; Zhao, Shuangliang; Xu, Shouhong

2017-12-01

Industrial wastewater that contains trace amounts of heavy metal ions is often seen in petrochemical industry. While this wastewater can not be directly discharged, it is difficult to treat due to the low concentration of metal ions. Introducing chelating reagents into this wastewater for selective ion adsorption, followed by a mechanical separation process, provides an appealing solution. Toward the success of this technology, the development of effective chelating resins is of key importance. In the present work, a chelating resin containing amino and dithiocarbamate groups was reported for the removal of Co(II) metal ions in trace concentrations from simulated wastewater. By investigating the adsorption performance of the chelating resin at different solution pH values, adsorbent dosages, contact time, initial ion concentrations, and adsorption temperatures, the maximum adsorption capacity of the resin for Co(II) was identified to be 24.89 mg g-1 for a 2 g L-1 adsorbent dosage and a pH value of 5. After four adsorption-desorption cycles, 97% of the adsorption capacity of the resin was maintained. The adsorption kinetics and thermodynamics were analyzed and discussed as well.

Short-term effects of CO2 leakage on the soil bacterial community in a simulated gas leakage scenario

Directory of Open Access Journals (Sweden)

Jing Ma

2017-11-01

Full Text Available The technology of carbon dioxide (CO2 capture and storage (CCS has provided a new option for mitigating global anthropogenic emissions with unique advantages. However, the potential risk of gas leakage from CO2 sequestration and utilization processes has attracted considerable attention. Moreover, leakage might threaten soil ecosystems and thus cannot be ignored. In this study, a simulation experiment of leakage from CO2 geological storage was designed to investigate the short-term effects of different CO2 leakage concentration (from 400 g m−2 day−1 to 2,000 g m−2 day−1 on soil bacterial communities. A shunt device and adjustable flow meter were used to control the amount of CO2 injected into the soil. Comparisons were made between soil physicochemical properties, soil enzyme activities, and microbial community diversity before and after injecting different CO2 concentrations. Increasing CO2 concentration decreased the soil pH, and the largest variation ranged from 8.15 to 7.29 (p < 0.05. Nitrate nitrogen content varied from 1.01 to 4.03 mg/Kg, while Olsen-phosphorus and total phosphorus demonstrated less regular downtrends. The fluorescein diacetate (FDA hydrolytic enzyme activity was inhibited by the increasing CO2 flux, with the average content varying from 22.69 to 11.25 mg/(Kg h (p < 0.05. However, the increasing activity amplitude of the polyphenol oxidase enzyme approached 230%, while the urease activity presented a similar rising trend. Alpha diversity results showed that the Shannon index decreased from 7.66 ± 0.13 to 5.23 ± 0.35 as the soil CO2 concentration increased. The dominant phylum in the soil samples was Proteobacteria, whose proportion rose rapidly from 28.85% to 67.93%. In addition, the proportion of Acidobacteria decreased from 19.64% to 9.29% (p < 0.01. Moreover, the abundances of genera Methylophilus, Methylobacillus, and Methylovorus increased, while GP4, GP6 and GP7 decreased. Canonical correlation analysis

A contribution to risk analysis for leakage through abandoned wells in geological CO2 storage

DEFF Research Database (Denmark)

Kopp, Andreas; Binning, Philip John; Johannsen, K.

2010-01-01

2 leakage from subsurface reservoirs. The amounts of leaking CO2 are estimated by evaluating the extent of CO2 plumes after numerically simulating a large number of reservoir realizations with a radially symmetric, homogeneous model To conduct the computationally very expensive simulations, the 'CO2...

Mesoscale modelling of atmospheric CO2 across Denmark

DEFF Research Database (Denmark)

Lansø, Anne Sofie

2016-01-01

of the simulated atmospheric CO2 across Denmark was, in particular, affected by the Danish terrestrial surface exchanges and its temporal variability. This study urges all future modelling studies of air–sea CO2 to include short-term variability in pCO2. To capture the full heterogeneity of the surface exchanges......It is scientifically well-established that the increase of atmospheric CO2 affects the entire globe and will lead to higher surface temperatures. Although anthropogenic CO2is emitted straight into the atmosphere, it does not all contribute to the existing atmospheric CO2 reservoir. Approximately 29......% is taken up by the global oceans, due to under-saturation of CO2 in the surface waters, while another 33 % is taken up by the terrestrial biosphere, via photosynthesis. In order to estimate the effects of increasing anthropogenic emissions of CO2 more accurately in the future, it is essential to understand...

Accelerated Carbonation of Steel Slags Using CO{sub 2} Diluted Sources: CO{sub 2} Uptakes and Energy Requirements

Energy Technology Data Exchange (ETDEWEB)

Baciocchi, Renato, E-mail: baciocchi@ing.uniroma2.it; Costa, Giulia [Department of Civil Engineering and Computer Science Engineering, University of Rome “Tor Vergata”, Rome (Italy); Polettini, Alessandra; Pomi, Raffaella; Stramazzo, Alessio [Department of Civil and Environmental Engineering, University of Rome “La Sapienza”, Rome (Italy); Zingaretti, Daniela [Department of Civil Engineering and Computer Science Engineering, University of Rome “Tor Vergata”, Rome (Italy)

2016-01-18

This work presents the results of carbonation experiments performed on Basic Oxygen Furnace (BOF) steel slag samples employing gas mixtures containing 40 and 10% CO{sub 2} vol. simulating the gaseous effluents of gasification and combustion processes respectively, as well as 100% CO{sub 2} for comparison purposes. Two routes were tested, the slurry-phase (L/S = 5 l/kg, T = 100°C and Ptot = 10 bar) and the thin-film (L/S = 0.3–0.4 l kg, T = 50°C and Ptot = 7–10 bar) routes. For each one, the CO{sub 2} uptake achieved as a function of the reaction time was analyzed and on this basis, the energy requirements associated with each carbonation route and gas mixture composition were estimated considering to store the CO{sub 2} emissions of a medium size natural gas fired power plant (20 MW). For the slurry-phase route, maximum CO{sub 2} uptakes ranged from around 8% at 10% CO{sub 2}, to 21.1% (BOF-a) and 29.2% (BOF-b) at 40% CO{sub 2} and 32.5% (BOF-a) and 40.3% (BOF-b) at 100% CO{sub 2}. For the thin-film route, maximum uptakes of 13% (BOF-c) and 19.5% (BOF-d) at 40% CO{sub 2}, and 17.8% (BOF-c) and 20.2% (BOF-d) at 100% were attained. The energy requirements of the two analyzed process routes appeared to depend chiefly on the CO{sub 2} uptake of the slag. For both process route, the minimum overall energy requirements were found for the tests with 40% CO{sub 2} flows (i.e., 1400−1600 MJ/t{sub CO{sub 2}} for the slurry-phase and 2220 – 2550 MJ/t{sub CO{sub 2}} for the thin-film route).

Kalundborg case study, a feasibility study of CO{sub 2} storage in onshore saline aquifers. CO2STORE[Denmark

Energy Technology Data Exchange (ETDEWEB)

Larsen, Michael; Bech, N.; Bidstrup, T.; Christensen, Niels Peter; Vangkilde-Pedersen, T. [GEUS (Denmark); Biede, O. [ENERGI E2 (Denmark)

2007-06-15

The Danish case-study of the CO2STORE project comprises the potential future capture and underground storage of CO{sub 2} from two point sources. These are the coal fired power plant Asnaesvaerket and the Statoil refinery both located in the city of Kalundborg, Denmark. Initial mapping of the storage structure was conducted as part of the EU funded research project GESTCO that was concluded in 2003. The study identified a large underground structure forming a potential, future storage site 15 km to the northeast of the city. Porous sandstones filled with saline water at a depth of approximately 1.500 m form the reservoir. The structure covers approximately 160 km{sup 2} and a preliminary calculation suggests a storage capacity of nearly 900 million tonnes of CO2 equal to more than 150 years of CO{sub 2} emissions from the two point sources. In the Kalundborg case-study, a fictive capture and storage scenario will be formulated and modelled. The scenario is based on experiences learned through the SACS and GESTCO projects. Detailed geological modelling, reservoir simulation, reservoir and cap rock characterisation and risk assessment will be important issues for the case-study. The Geological Survey of Denmark and Greenland (GEUS) is project leader for the Kalundborg case-study. Information on CO{sub 2} emissions from the point sources and technical and economical input for the three scenarios is provided by the industrial partners; ENERGI E2 and Statoil ASA. The scenario is designed only for this case study and does not reflect the strategic plans of ENERGI E2 nor Statoil ASA. Geochemical simulation and modelling studies on reservoir and cap rock were performed at Bureau de Recherches Geologiques et Minieres (BRGM) in France. The CO2STORE project is performed within the European Community supported 5th Framework Programme. (au)

Numerical analysis of the influence of PAR unit elevation within a vessel on its performance

International Nuclear Information System (INIS)

Kotouč, Miroslav

2011-01-01

On the basis of successful validation of the MELCOR code on several experiments from the international OECD/NEA programme THAI, a numerical parametric study has been conducted at NRI Řež evaluating the influence of PAR's vertical position within a vessel on its performance. Simulations were carried out for an Areva PAR unit which was considered to be placed at 5 different elevations in the THAI test vessel, the sixth simulation comprised a model of blower, simulating thus forced convection. The initial conditions were those of the THAI HR-12 test, which was characterized by steam-saturated atmosphere at elevated pressure and temperature. The results show that the overall hydrogen mass recombined monotonically decreases with PAR elevation. This behavior is due to hot, light and hydrogen-lean plume, coming out from the PAR outlet, which, due to buoyancy forces, eventually fills the upper part of the vessel and prevents thus the PAR unit from efficient operation (if the latter is placed near the top). It was also demonstrated that the effect of forced convection is favorable since it breaks the gas stratification and increases thus hydrogen concentration at the PAR inlet. (author)

Simulation with models of increasing complexity of CO2 emissions and nitrogen mineralisation, after soil application of labelled pig slurry and maize stalks