scholarly journals Lumped Approach for Reactive Transport of Organic Compound Mixtures through Simulated Aquifer Sands in Lab-Scale Column Tests

Water ◽  
2020 ◽  
Vol 12 (11) ◽  
pp. 3103
Author(s):  
Jin Chul Joo ◽  
Hee Sun Moon ◽  
Sun Woo Chang
Keyword(s):  
Organic Compounds ◽  
Reactive Transport ◽  
Transport Model ◽  
A Priori ◽  
Water Concentration ◽  
Organic Carbon Content ◽  
Soil Columns ◽  
Organic Mixtures ◽  
Reasonable Prediction ◽  
Sorption Parameters

The feasibility of the lumped approach for reactive transport of 12 organic compounds in mixtures through simulated aquifer sands with different organic carbon content (foc) within soil columns was evaluated. From direct measurements of effluent samples and temporal and spatial pore-water concentration profiles within soil columns, 12 organic compounds in mixtures were sorbed to different extents due to the different dependence of sorption on foc. Considering the tradeoff between accuracy and simplicity, four, five, and six pseudocompounds were determined for simulated aquifer sands with foc of 0.006%, 0.051%, and 0.221%, respectively, to approximate the reactive transport of 12 organic compounds in mixtures. Each pseudocompound presented obviously different reactive transport behavior in terms of both sorption capacity and nonlinearity, indicating that each pseudocompound contained components with relatively similar sorption capacities and nonlinearity. Similar to the results from batch equilibrium sorption tests, log Koc can be used as the a priori grouping criterion, although the relative contributions of different forces to the overall sorption may differ for different composition of organic mixtures and foc values of aquifer sands. Finally, the assignment of the Freundlich sorption parameters of pseudocompounds using averages of Freundlich sorption parameters of their components led to reasonable prediction for reactive transport of organic compounds in mixtures through the soil columns. Further study is warranted to evaluate the effective coupling between lumped approach and reactive transport model using complex multicomponent mixtures within heterogeneous subsurface systems.

scholarly journals Reactive transport model of kinetically controlled celestite to barite replacement

2021 ◽  
Vol 56 ◽  
pp. 57-65
Author(s):  
Morgan Tranter ◽  
Maria Wetzel ◽  
Marco De Lucia ◽  
Michael Kühn
Keyword(s):  
Reactive Transport ◽  
Oil And Gas ◽  
Prediction Models ◽  
Transport Model ◽  
Solid Phase ◽  
A Priori ◽  
Dissolution Kinetics ◽  
Input Concentration ◽  
Geochemical Model ◽  
The Impact

Abstract. Barite formation is of concern for many utilisations of the geological subsurface, ranging from oil and gas extraction to geothermal reservoirs. It also acts as a scavenger mineral for the retention of radium within nuclear waste repositories. The impact of its precipitation on flow properties has been shown to vary by many orders of magnitude, emphasising the need for robust prediction models. An experimental flow-through column setup on the laboratory scale investigating the replacement of celestite (SrSO4) with barite (BaSO4) for various input barium concentrations was taken as a basis for modelling. We provide here a comprehensive, geochemical modelling approach to simulate the experiments. Celestite dissolution kinetics, as well as subsequent barite nucleation and crystal growth were identified as the most relevant reactive processes, which were included explicitly in the coupling. A digital rock representation of the granular sample was used to derive the initial inner surface area. Medium (10 mM) and high (100 mM) barium input concentration resulted in a comparably strong initial surge of barite nuclei formation, followed by continuous grain overgrowth and finally passivation of celestite. At lower input concentrations (1 mM), nuclei formation was significantly less, resulting in fewer but larger barite crystals and a slow moving reaction front with complete mineral replacement. The modelled mole fractions of the solid phase and effluent chemistry match well with previous experimental results. The improvement compared to models using empirical relationships is that no a-priori knowledge on prevailing supersaturations in the system is needed. For subsurface applications utilising reservoirs or reactive barriers, where barite precipitation plays a role, the developed geochemical model is of great benefit as only solute concentrations are needed as input for quantified prediction of alterations.

Transport of organochlorine pesticides in soil columns enhanced by dissolved organic carbon

1997 ◽  
Vol 35 (7) ◽  
pp. 139-145 ◽  
Author(s):  
Jiann-Yuan Ding ◽  
Shian-Chee Wu
Keyword(s):  
Organic Carbon ◽  
Dissolved Organic Carbon ◽  
Organochlorine Pesticides ◽  
Transport Model ◽  
Phase Model ◽  
Soil Columns ◽  
Two Phase ◽  
Three Phase ◽  
Phase Transport ◽  
Remediation Of Soil

The objective of this study is to quantify the effects of humic acid solution infiltration on the transport of organochlorine pesticides (OCPs) in soil columns using a three-phase transport model. From experimental results, it is found that the dissolved organic carbon enhances the transport of OCPs in the soil columns. In the OCPs-only column, the concentration profiles of OCPs can be simulated well using a two-phase transport model with numerical method or analytical solution. In the OCPs-DOC column, the migrations of aldrin, DDT and its daughter compounds are faster than those in the OCPs-only column. The simulation with the three-phase model is more accurate than that with the two-phase model. In addition, significant decrease of the fluid pore velocities of the OCPs-DOC column was found. When DOC leachate is applied for remediation of soil or groundwater pollution, the decrease of mean pore velocities will be a crucial affecting factor.

scholarly journals Changes in Power Plant NOx Emissions over Northwest Greece Using a Data Assimilation Technique

Atmosphere ◽  
2021 ◽  
Vol 12 (7) ◽  
pp. 900
Author(s):  
Ioanna Skoulidou ◽  
Maria-Elissavet Koukouli ◽  
Arjo Segers ◽  
Astrid Manders ◽  
Dimitris Balis ◽  
...  
Keyword(s):  
Power Plant ◽  
Data Assimilation ◽  
Energy Production ◽  
Power Plants ◽  
Transport Model ◽  
A Priori ◽  
Filter Method ◽  
Nox Emissions ◽  
A Posteriori ◽  
Data Assimilation Technique

In this work, we investigate the ability of a data assimilation technique and space-borne observations to quantify and monitor changes in nitrogen oxides (NOx) emissions over Northwestern Greece for the summers of 2018 and 2019. In this region, four lignite-burning power plants are located. The data assimilation technique, based on the Ensemble Kalman Filter method, is employed to combine space-borne atmospheric observations from the high spatial resolution Sentinel-5 Precursor (S5P) Tropospheric Monitoring Instrument (TROPOMI) and simulations using the LOTOS-EUROS Chemical Transport model. The Copernicus Atmosphere Monitoring Service-Regional European emissions (CAMS-REG, version 4.2) inventory based on the year 2015 is used as the a priori emissions in the simulations. Surface measurements of nitrogen dioxide (NO2) from air quality stations operating in the region are compared with the model surface NO2 output using either the a priori (base run) or the a posteriori (assimilated run) NOx emissions. Relative to the a priori emissions, the assimilation suggests a strong decrease in concentrations for the station located near the largest power plant, by 80% in 2019 and by 67% in 2018. Concerning the estimated annual a posteriori NOx emissions, it was found that, for the pixels hosting the two largest power plants, the assimilated run results in emissions decreased by ~40–50% for 2018 compared to 2015, whereas a larger decrease, of ~70% for both power plants, was found for 2019, after assimilating the space-born observations. For the same power plants, the European Pollutant Release and Transfer Register (E-PRTR) reports decreased emissions in 2018 and 2019 compared to 2015 (−35% and −38% in 2018, −62% and −72% in 2019), in good agreement with the estimated emissions. We further compare the a posteriori emissions to the reported energy production of the power plants during the summer of 2018 and 2019. Mean decreases of about −35% and−63% in NOx emissions are estimated for the two larger power plants in summer of 2018 and 2019, respectively, which are supported by similar decreases in the reported energy production of the power plants (~−30% and −70%, respectively).

Modelling uranium leaching from agricultural soils to groundwater as a criterion for comparison with complementary safety indicators

2006 ◽  
Vol 932 ◽  
Author(s):  
D. Jacques ◽  
J. Šimůnek ◽  
D. Mallants ◽  
M.Th. van Genuchten
Keyword(s):  
Soil Profile ◽  
Reactive Transport ◽  
Transport Model ◽  
Agricultural Soils ◽  
Solid Phase ◽  
Water Flux ◽  
Fertilizer Application ◽  
Mineral Fertilizers ◽  
Deep Soil ◽  
Long Time

ABSTRACTNaturally occurring radionuclides can also end up in soils and groundwater due to human practices, such as application of certain fertilizers in agriculture. Many mineral fertilizers, particularly (super)phosphates, contain small amounts of 238U and 230Th which eventually may be leached from agricultural soils to underlying water resources. Field soils that receive P-fertilizers accumulate U and Th and their daughter nuclides, which eventually may leach to groundwater. Our objective was to numerically assess U migration in soils. Calculations were based on a new reactive transport model, HP1, which accounts for interactions between U and organic matter, phosphate, and carbonate. Solid phase interactions were simulated using a surface complexation module. Furthermore, all geochemical processes were coupled with a model accounting for dynamic changes in the soil water content and the water flux. The capabilities of the code in calculating natural U fluxes to groundwater were illustrated using a semi-synthetic 200-year long time series of climatological data for Belgium. Based on an average fertilizer application, the input of phosphate and uranium in the soil was defined. This paper discusses calculated U distributions in the soil profile as well as calculated U fluxes leached from a 100-cm deep soil profile. The calculated long-term leaching rates originating from fertilization are significantly higher after 200 years than estimated release rates from lowlevel nuclear waste repositories.

scholarly journals Reactive Transport Model of Sulfur Cycling as Impacted by Perchlorate and Nitrate Treatments

2016 ◽  
Vol 50 (13) ◽  
pp. 7010-7018 ◽  
Author(s):  
Yiwei Cheng ◽  
Christopher G. Hubbard ◽  
Li Li ◽  
Nicholas Bouskill ◽  
Sergi Molins ◽  
...  
Keyword(s):  
Reactive Transport ◽  
Transport Model ◽  
Sulfur Cycling ◽  
Reactive Transport Model

scholarly journals Mineralogical, numerical and analytical studies of the coupled oxidation of pyrite and coal

2003 ◽  
Vol 67 (2) ◽  
pp. 381-398 ◽  
Author(s):  
K. A. Evans ◽  
C. J. Gandy ◽  
S. A. Banwart
Keyword(s):  
Reactive Transport ◽  
Transport Model ◽  
Pyrite Oxidation ◽  
Spoil Heap ◽  
Reaction Fronts ◽  
Order Of Magnitude ◽  
Magnitude Variation ◽  
Discharge Chemistry ◽  
Analytical Expressions

Mineralogical, bulk and field leachate compositions are used to identify important processes governing the evolution of discharges from a coal spoil heap in County Durham. These processes are incorporated into a numerical one-dimensional advective-kinetic reactive transport model which reproduces field results, including gas compositions, to within an order of magnitude. Variation of input parameters allows the effects of incorrect initial assumptions on elemental profiles and discharge chemistry to be assessed. Analytical expressions for widths and speeds of kinetic reaction fronts are developed and used to predict long-term development of mineralogical distribution within the heap. Results are consistent with observations from the field site. Pyrite oxidation is expected to dominate O2 consumption in spoil heaps on the decadal timescale, although C oxidation may stabilize contaminants in effluents on the centennial scale.

scholarly journals Accelerating simulations using REDCHEM_v0.0 for atmospheric chemistry mechanism reduction

2018 ◽  
Vol 11 (8) ◽  
pp. 3391-3407 ◽  
Author(s):  
Zacharias Marinou Nikolaou ◽  
Jyh-Yuan Chen ◽  
Yiannis Proestos ◽  
Jos Lelieveld ◽  
Rolf Sander
Keyword(s):  
Atmospheric Chemistry ◽  
Transport Model ◽  
A Priori ◽  
Chemical Mechanism ◽  
Climate Modelling ◽  
Mechanism Reduction ◽  
Computational Speed ◽  
Speed Up ◽  
Spatio Temporal ◽  
Skeletal Mechanism

Abstract. Chemical mechanism reduction is common practice in combustion research for accelerating numerical simulations; however, there have been limited applications of this practice in atmospheric chemistry. In this study, we employ a powerful reduction method in order to produce a skeletal mechanism of an atmospheric chemistry code that is commonly used in air quality and climate modelling. The skeletal mechanism is developed using input data from a model scenario. Its performance is then evaluated both a priori against the model scenario results and a posteriori by implementing the skeletal mechanism in a chemistry transport model, namely the Weather Research and Forecasting code with Chemistry. Preliminary results, indicate a substantial increase in computational speed-up for both cases, with a minimal loss of accuracy with regards to the simulated spatio-temporal mixing ratio of the target species, which was selected to be ozone.

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