Reactive transport modeling(RTM)is an emerging method used to address geological issues in diagenesis research.However,the extrapolation of RTM results to practical reservoir prediction is not sufficiently understood....Reactive transport modeling(RTM)is an emerging method used to address geological issues in diagenesis research.However,the extrapolation of RTM results to practical reservoir prediction is not sufficiently understood.This paper presents a case study of the Eocene Qaidam Basin that combines RTM results with petrological and mineralogical evidence.The results show that the Eocene Xiaganchaigou Formation is characterized by mixed siliciclastic-carbonate-evaporite sedimentation in a semiclosed saline lacustrine environment.Periodic evaporation and salinization processes during the syngeneticpenecontemporaneous stage gave rise to the replacive genesis of dolomites and the cyclic enrichment of dolomite in the middle-upper parts of the meter-scale depositional sequences.The successive change in mineral paragenesis from terrigenous clastics to carbonates to evaporites was reconstructed using RTM simulations.Parametric uncertainty analyses further suggest that the evaporation intensity(brine salinity)and particle size of sediments(reactive surface area)were important rate-determining factors in the dolomitization,as shown by the relatively higher reaction rates under conditions of higher brine salinity and fine-grained sediments.Combining the simulation results with measured mineralogical and reservoir physical property data indicates that the preservation of original intergranular pores and the generation of porosity via replacive dolomitization were the major formation mechanisms of the distinctive lacustrine dolomite reservoirs(widespread submicron intercrystalline micropores)in the Eocene Qaidam Basin.The results confirm that RTM can be effectively used in geological studies,can provide a better general understanding of the dolomitizing fluid-rock interactions,and can shed light on the spatiotemporal evolution of mineralogy and porosity during dolomitization and the formation of lacustrine dolomite reservoirs.展开更多
Carbon dioxide injection into deep saline aquifers results in a variety of strongly coupled physical and chemical processes. In this study, reactive transport simulations using a 2-D radial model were performed to inv...Carbon dioxide injection into deep saline aquifers results in a variety of strongly coupled physical and chemical processes. In this study, reactive transport simulations using a 2-D radial model were performed to investigate the fate of the injected CO2, the effect of CO2-water-rock interactions on mineral alteration, and the long-term CO2 sequestration mechanisms of the Liujiagou Formation sandstone at the Shenhua CCS（carbon capture and storage） pilot site of China. Carbon dioxide was injected at a constant rate of 0.1 Mt/year for 30 years, and the fluid flow and geochemical transport simulation was run for a period of 10 000 years by the TOUGHREACT code according to the underground conditions of the Liujiagou Formation. The results show that different trapping phases of CO2 vary with time. Sensitivity analyses indicate that plagioclase composition and chlorite presence are the most significant determinants of stable carbonate minerals and CO2 mineral trapping capacity. For arkosic arenite in the Liujiagou Formation, CO2 can be immobilized by precipitation of ankerite, magnesite, siderite, dawsonite, and calcite for different mineral compositions, with Ca（2＋）, Mg（2＋）, Fe（2＋） and Na＋ provided by dissolution of calcite, albite（or oligoclase） and chlorite. This study can provide useful insights into the geochemistry of CO2 storage in other arkosic arenite（feldspar rich sandstone） formations at other pilots or target sites.展开更多
Acid mine drainage（AMD） is commonly treated by neutralization with alkaline substances.This treatment is supported by titration experiments that illustrate the buffering mechanisms and estimate the base neutralizati...Acid mine drainage（AMD） is commonly treated by neutralization with alkaline substances.This treatment is supported by titration experiments that illustrate the buffering mechanisms and estimate the base neutralization capacity（BNC） of the AMD.Detailed explanation of titration curves requires modeling with a hydro-chemical model.In this study the titration curves of water samples from the drainage of the As Pontes mine and the corresponding dumps have been investigated and six buffers are selerted by analyzing those curves.Titration curves have been simulated by a reactive transport model to discover the detailed buffering mechanisms.These simulations show seven regions involving different buffering mechanism.The BNC is primarily from buffers of dissolved Fe,Al and hydrogen sulfate.The BNC can be approximated by：BNC = 3（C_（Fe） ＋ C_（Al）） ＋ 0.05C_（sulfate）,where the units are mol/L.The BNC of the sample from the mine is 9.25×10^（-3） mol/L and that of the dumps sample is 1.28×10^（-2） mol/L展开更多
Earthquake-related hydrochemical changes in thermal springs have been widely observed;however,quantitative modeling of the reactive transport process is absent.In the present study,we apply reactive transport simulati...Earthquake-related hydrochemical changes in thermal springs have been widely observed;however,quantitative modeling of the reactive transport process is absent.In the present study,we apply reactive transport simulation to capture the hydrochemical responses in a thermal spring following the Wenchuan Ms 8.0 and Lushan Ms 7.0 earthquakes.We first constrain deep reservoir geothermal fluid compositions and temperature by multicomponent geothermometry,and then a reactive geochemical transport model is constructed to reproduce the hydrochemical evolution process.The results show that the recharge from the shallow aquifer increases gradually until it reaches a peak because of the permeability enhancement caused by the Lushan earthquake,which may be the mechanism to explain the earthquake-related hydrochemical responses.In contrast to the postseismic effect of the Wenchuan earthquake,the chemical evolution can be considered as hydrochemical anomalies related to the Lushan earthquake.This study proves that the efficient simulation of reactive transport processes is useful for investigating earthquake-related signals in hydrochemical time series.展开更多
Isooctane is a promising gasoline additive that could be produced by dimerization of isobutene(IB) with subsequent hydrogenation.In this work,the dimerization of IB has been carried out in a batch reactor over a tempe...Isooctane is a promising gasoline additive that could be produced by dimerization of isobutene(IB) with subsequent hydrogenation.In this work,the dimerization of IB has been carried out in a batch reactor over a temperature range of 338-383 K in the presence of laboratory prepared Ni/Al_2O_3 as a catalyst and n-pentane as solvent.The influence of various parameters such as temperature,catalyst loading and initial concentration of IB was examined.A Langmuir-Hinshelwood kinetic model of IB dimerization was established and the parameters were estimated on the basis of the measured data.The feasibility of oligomerization of IB based on the reactive distillation was simulated in ASPEN PLUS using the kinetics developed.The simulation results showed that the catalyst of Ni/Al_2O_3 had higher selectivity to diisobutene(DIB) and slightly lower conversion of IB than ion exchange resin in the absence of polar substances.展开更多
Self-limiting oxidation of nanowires has been previously described as a reaction- or diffusion-controlled process. In this letter, the concept of finite reactive region is introduced into a diffusion-controlled model,...Self-limiting oxidation of nanowires has been previously described as a reaction- or diffusion-controlled process. In this letter, the concept of finite reactive region is introduced into a diffusion-controlled model, based upon which a two-dimensional cylindrical kinetics model is developed for the oxidation of silicon nanowires and is extended for tungsten. In the model, diffusivity is affected by the expansive oxidation reaction induced stress. The dependency of the oxidation upon curvature and temperature is modeled. Good agreement between the model predictions and available experimental data is obtained. The de- veloped model serves to quantify the oxidation in two-dimensional nanostructures and is expected to facilitate their fabrication via thermal oxidation techniques.展开更多
Thermal expansion behavior was investigated in detail for evaluation of the core support plate expansion reactivity in the ULOHS(Unprotected Loss of Heat Sink)reactor trip failure event.The core support plate expansio...Thermal expansion behavior was investigated in detail for evaluation of the core support plate expansion reactivity in the ULOHS(Unprotected Loss of Heat Sink)reactor trip failure event.The core support plate expansion reactivity plays an important role in the safety evaluation of the ULOHS event.In this paper,a possibility of mechanical restraint was investigated in thermal expansion of the core structure for the prototype FBR(Fast Breeder Reactor)Monju.The reactor core expansion was simulated in a three-dimensional FEA(Finite Element Analysis)model of the RV(Reactor Vessel)considering detailed temperature distribution of the sodium coolant based on the thermal-hydraulic analysis result of the whole core model.It was found that the thermal expansion of the core was not restrained in the ULOHS event,although part of the core structure is mechanically restrained.展开更多
3-nitro-1,2,4-tri-azol-5-one(NTO) is a high energy insensitive explosive. To study the shock initiation process of NTO-based polymer bonded explosive JEOL-1(32%octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine(HMX), 32...3-nitro-1,2,4-tri-azol-5-one(NTO) is a high energy insensitive explosive. To study the shock initiation process of NTO-based polymer bonded explosive JEOL-1(32%octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine(HMX), 32% NTO, 28% Al and 8% binder system), the cylinder test, the gap experiments and numerical simulation were carried out. Firstly, we got the detonation velocity(7746 m/s) and the parameters of Jones-Wilkins-Lee(JWL) equation of state(EOS) for detonation product by cylinder test and numerical simulation. Secondly, the Hugoniot curve of unreacted explosive for JEOL-1 was obtained calculating the data of pressure and time at different Lagrangian positions. Then the JWL EOS of unreacted explosive was obtained by utilizing the Hugoniot curve as the reference curve. Finally, we got the pressure growth history of JEOL-1 under shock wave stimulation and the parameters of the ignition and growth reaction rate equation were obtained by the pressure-time curves measured by the shockinitiation gap experiment and numerical simulation. The determined trinomial ignition and growth model(IG model) parameters can be applied to subsequently simulation analysis and design of insensitive ammunition with NTO-based polymer bonded explosive.展开更多
The sorption of 17α-ethinyl estradiol （EE2）, bisphenol A （BPA）, and 4-n-nonylphenol （NP） in single systems and the sorption of EE2 with different initial aqueous concentrations of BPA or NP were examined using ...The sorption of 17α-ethinyl estradiol （EE2）, bisphenol A （BPA）, and 4-n-nonylphenol （NP） in single systems and the sorption of EE2 with different initial aqueous concentrations of BPA or NP were examined using three soils. Results showed that all sorption isotherms were nonlinear and fit the Freundlich model. The degree of nonlinearity was in the order BPA （0.537-0.686） 〉 EE2 （0.705-0.858） 〉 NP （0.875-0.0.951） in single systems. The isotherm linearity index of EE2 sorption calculated by the Freundlich model for Loam, Silt Loam and Silt increased from 0.758, 0.705 and 0.858, to 0.889, 0.910 and 0.969, respectively, when BPA concentration increased from 0 to 1000 μg/L, but the effect of NP was comparably minimal. Additionally, EE2 significantly suppressed the sorption of BPA, but insignificantly suppressed that of NE These findings can be attributed to the difference of sorption affinity of EE2, NP and BPA on the hard carbon （e.g., black carbon） of soil organic matter that dominated the sorption in the low equilibrium aqueous concentration range of endocrine-disrupting chemicals （EDCs）. Competitive sorption among EDCs presents new challenges for predicting the transport and fate of EDCs under the influence of co-solutes.展开更多
The Enhanced Geothermal System(EGS) is an artificial geothermal system that aims to economically extract heat from hot dry rock(HDR) through the creation of an artificial geothermal reservoir. Chemical stimulation is ...The Enhanced Geothermal System(EGS) is an artificial geothermal system that aims to economically extract heat from hot dry rock(HDR) through the creation of an artificial geothermal reservoir. Chemical stimulation is thought to be an effective method to create fracture networks and open existing fractures in hot dry rocks by injecting chemical agents into the reservoir to dissolve the minerals. Granite is a common type of hot dry rock. In this paper, a series of chemical stimulation experiments were implemented using acid and alkaline agents under high temperature and pressure conditions that mimic the environment of formation. Granite rock samples used in the experiments are collected from the potential EGS reservoir in the Matouying area, Hebei, China. Laboratory experimental results show that the corrosion ratio per unit area of rock is 3.2% in static acid chemical experiments and 0.51% in static alkaline chemical experiments. The permeability of the core is increased by 1.62 times in dynamic acid chemical experiments and 2.45 times in dynamic alkaline chemical experiments. A scanning electron microscope analysis of the core illustrates that secondary minerals, such as chlorite, spherical silica, and montmorillonite, were formed, due to acid-rock interaction with plagioclase being precipitated by alkaline-rock interactions. Masking agents in alkaline chemical agents can slightly reduce the degree of plagioclase formation. A chemical simulation model was built using TOUGHREACT, the mineral dissolution and associated ion concentration variation being reproduced by this reactive transport model.展开更多
Dissolution of fluorite(CaF2)and/or fluorapatite(FAP)[Cas(PO4)3F],pulled by calcite precipitation,is thought to be the dominant mechanism responsible for groundwater fluoride(F)contamination.Here,one dimensional react...Dissolution of fluorite(CaF2)and/or fluorapatite(FAP)[Cas(PO4)3F],pulled by calcite precipitation,is thought to be the dominant mechanism responsible for groundwater fluoride(F)contamination.Here,one dimensional reactive-transport models are developed to test this mechanism using the published dissolution and precipitation rate kinetics for the mineral pair FAP and calcite.Simulation results correctly show positive correlation between the aqueous concentrations of F and CO_(2)and negative correlation between F-and Ca^2+.Results also show that precipitation of calcite,contrary to the present understanding,slows down the FAP dissolution by 10G orders of magnitude compared to the FAP dissolution by hydrolysis.For appreciable amount of fluoride contamination rock-water interaction time must be long and of order 106 years.展开更多
Under the new development philosophy of carbon peaking and carbon neutrality,CO_(2)and O_(2)in situ leaching(ISL)has been identified as a promising technique for uranium mining in China,not only because it solves carb...Under the new development philosophy of carbon peaking and carbon neutrality,CO_(2)and O_(2)in situ leaching(ISL)has been identified as a promising technique for uranium mining in China,not only because it solves carbon dioxide utilization and sequestration,but it also alleviates the environmental burden.However,significant challenges exist in assessment of CO_(2)footprint and water-rock interactions,due to complex geochemical processes.Herein this study conducts a three-dimensional,multicomponent reactive transport model(RTM)of a field-scale CO_(2)and O_(2)ISL process at a typical sandstone-hosted uranium deposit in Songliao Basin,China.Numerical simulations are performed to provide new insight into quantitative interpretation of the greenhouse gas(CO_(2))footprint and environmental impact(SO_(4)^(2–))of the CO_(2)and O_(2)ISL,considering the potential chemical reaction network for uranium recovery at the field scale.RTM results demonstrate that the fate of the CO_(2)could be summarized as injected CO_(2)dissolution,dissolved CO_(2)mineralization and storage of CO_(2)as a gas phase during the CO_(2)and O_(2)ISL process.Furthermore,compared to acid ISL,CO_(2)and O_(2)ISL has a potentially smaller environmental footprint,with 20%of SO_(4)^(2–)concentration in the aquifer.The findings improve our fundamental understanding of carbon utilization in a long-term CO_(2)and O_(2)ISL system and provide important environmental implications when considering complex geochemical processes.展开更多
Process-based reactive transport modeling(RTM)integrates thermodynamic and kinetically controlled fluid-rock interactions with fluid flow through porous media in the subsurface and surface environment.RTM is usually c...Process-based reactive transport modeling(RTM)integrates thermodynamic and kinetically controlled fluid-rock interactions with fluid flow through porous media in the subsurface and surface environment.RTM is usually conducted through numerical programs based on the first principle of physical processes.However,the calculation for complex chemical reactions in most available programs is an iterative process,where each iteration is in general computationally intensive.A workflow of neural networkbased surrogate model as a proxy for process-based reactive transport simulation is established in this study.The workflow includes(1)base case RTM design,(2)development of training experiments,(3)surrogate model construction based on machine learning,(4)surrogate model validation,and(5)prediction with the calibrated model.The training experiments for surrogate modeling are generated and run prior to the predictions using RTM.The results show that the predictions from the surrogate model agree well with those from processes-based RTM but with a significantly reduced computational time.The well-trained surrogate model is especially useful when a large number of realizations are required,such as the sensitivity analysis or model calibration,which can significantly reduce the computational time compared to that required by RTM.The benefits are(1)it automatizes the experimental design during the sensitivity analysis to get sufficient numbers and coverage of the training cases;(2)it parallelizes the calculations of RTM training cases during the sensitivity analysis to reduce the simulation time;(3)it uses the neural network algorithm to rank the sensitivity of the parameters and to search the optimal solution for model calibration.展开更多
Transient electronics are an emerging class of electronics with the unique characteristic to completely dissolve within a programmed period of time. Since no harmful byproducts are released, these electronics can be u...Transient electronics are an emerging class of electronics with the unique characteristic to completely dissolve within a programmed period of time. Since no harmful byproducts are released, these electronics can be used in the human body as a diagnostic tool, for instance, or they can be used as environmentally friendly alternatives to existing electronics which disintegrate when exposed to water. Thus, the most crucial aspect of transient electronics is their ability to disintegrate in a practical manner and a review of the literature on this topic is essential for understanding the current capabilities of transient electronics and areas of future research. In the past, only partial dissolution of transient electronics was possible, however, total dissolution has been achieved with a recent discovery that silicon nanomembrane undergoes hydrolysis. The use of single- and multi-layered structures has also been explored as a way to extend the lifetime of the electronics. Analytical models have been developed to study the dissolution of various functional materials as well as the devices constructed from this set of functional materials and these models prove to be useful in the design of the transient electronics.展开更多
Naturally occurring radium(^(223)Ra,^(224)Ra,^(226)Ra,and^(228)Ra)isotopes have been widely applied as geochemical tracers in marine environments,especially when estimating the submarine groundwater discharge(SGD).In ...Naturally occurring radium(^(223)Ra,^(224)Ra,^(226)Ra,and^(228)Ra)isotopes have been widely applied as geochemical tracers in marine environments,especially when estimating the submarine groundwater discharge(SGD).In this sense,the influencing factors and transport mechanism of radium isotope activity in aquifers can be key information for SGD estimation.This work evaluates the adsorption/desorption behavior of^(224)Ra and^(226)Ra in the solid-liquid phase through a leaching experiment and analysis of field data.The results suggested that radium isotope activity was positively correlated with salinity and grain size,in the case of abundant sediments.Through ion analysis,we found that the ions(Na^(+),Ca^(2+),Mg^(2+),and Ba^(2+))exchanged with radium isotopes in the process of transport.A 1-D reactive transport model was established to simulate the transport process of radium isotope in aquifers.The model successfully simulated the variation of radium isotope desorption activity with salinity and was subsequently verified in the field.This study contributes to the understanding of the geochemical behavior of radium isotopes in aquifers and provides guidance for selecting a suitable groundwater endmember in SGD estimation.展开更多
This work proposes an alternative strategy to the use of a speed sensor in <span style="white-space:normal;font-size:10pt;font-family:;" "="">the implementation of active and reactive po...This work proposes an alternative strategy to the use of a speed sensor in <span style="white-space:normal;font-size:10pt;font-family:;" "="">the implementation of active and reactive power based model reference adaptive system (PQ-MRAS) estimator in order to calculate the rotor and stator resistances of an induction motor (IM) and the use of these parameters for the detection of inter-turn short circuits (ITSC) faults in the stator of this motor. The rotor and stator resistance estimation part of the IM is performed by the PQ-MRAS method in which the rotor angular velocity is reconstructed from the interconnected high gain observer (IHGO). The ITSC fault detection part is done by the derivation of stator resistance estimated by the PQ-</span><span style="white-space:normal;font-size:10pt;font-family:;" "="">MRAS estimator. In addition to the speed sensorless detection of ITSC faults of the IM, an approach to determine the number of shorted turns based on the difference between the phase current of the healthy and faulty machine is proposed. Simulation results obtained from the MATLAB/Simulink platform have shown that the PQ-MRAS estimator using an interconnected high-</span><span style="white-space:normal;font-size:10pt;font-family:;" "="">gain observer gives very similar results to those using the speed sensor. The </span><span style="white-space:normal;font-size:10pt;font-family:;" "="">estimation errors in the cases of speed variation and load torque are al</span><span style="white-space:normal;font-size:10pt;font-family:;" "="">mos</span><span style="white-space:normal;font-size:10pt;font-family:;" "="">t identical. Variations in stator and rotor resistances influence the per</span><span style="white-space:normal;font-size:10pt;font-family:;" "="">formance of the observer and lead to poor estimation of the rotor resistance. The results of ITSC fault detection using IHGO are very similar to the results in the literature using the same diagnostic approach with a speed sensor.</span>展开更多
It is well known that during CO2 geological storage, density-driven convective activity can significantly accelerate the dissolution of injected CO2 into water. This action could limit the escape of supercritical CO2 ...It is well known that during CO2 geological storage, density-driven convective activity can significantly accelerate the dissolution of injected CO2 into water. This action could limit the escape of supercritical CO2 from the storage formation through vertical pathways such as fractures, faults and abandoned wells, consequently increasing permanence and security of storage. First, we investigated the effect of numerical perturbation caused by time and grid resolution and the convergence criteria on the dissolution-diffusion-convection （DDC） process. Then, using the model with appropriate spatial and temporal resolution, some uncertainty parameters investigated in our previous paper such as initial gas saturation and model boundaries, and other factors such as relative liquid permeability and porosity modification were used to examine their effects on the DDC process. Finally, we compared the effect of 2D and 3D models on the simulation of the DDC process. The above modeling results should contribute to clear understanding and accurate simulation of the DDC process, especially the onset of convective activity, and the CO2 dissolution rate during the convection-dominated stage.展开更多
The chemical equilibrium equations utilized in reactive transport modeling are complex and nonlinear,and are typically solved using the Newton-Raphson method.Although this algorithm is known for its quadratic converge...The chemical equilibrium equations utilized in reactive transport modeling are complex and nonlinear,and are typically solved using the Newton-Raphson method.Although this algorithm is known for its quadratic convergence near the solution,it is less effective far from the solution,especially for ill-conditioned problems.In such cases,the algorithm may fail to converge or require excessive iterations.To address these limitations,a projected Newton method is introduced to incorporate the concept of projection.This method constrains the Newton step by utilizing a chemically allowed interval that generates feasible descending iterations.Moreover,we utilize the positive continuous fraction method as a preconditioning technique,providing reliable initial values for solving the algorithms.The numerical results are compared with those derived using the regular Newton-Raphson method,the Newton-Raphson method based on chemically allowed interval updating rules,and the bounded variable least squares method in six different test cases.The numerical results highlight the robustness and efficacy of the proposed algorithm.展开更多
文摘Reactive transport modeling(RTM)is an emerging method used to address geological issues in diagenesis research.However,the extrapolation of RTM results to practical reservoir prediction is not sufficiently understood.This paper presents a case study of the Eocene Qaidam Basin that combines RTM results with petrological and mineralogical evidence.The results show that the Eocene Xiaganchaigou Formation is characterized by mixed siliciclastic-carbonate-evaporite sedimentation in a semiclosed saline lacustrine environment.Periodic evaporation and salinization processes during the syngeneticpenecontemporaneous stage gave rise to the replacive genesis of dolomites and the cyclic enrichment of dolomite in the middle-upper parts of the meter-scale depositional sequences.The successive change in mineral paragenesis from terrigenous clastics to carbonates to evaporites was reconstructed using RTM simulations.Parametric uncertainty analyses further suggest that the evaporation intensity(brine salinity)and particle size of sediments(reactive surface area)were important rate-determining factors in the dolomitization,as shown by the relatively higher reaction rates under conditions of higher brine salinity and fine-grained sediments.Combining the simulation results with measured mineralogical and reservoir physical property data indicates that the preservation of original intergranular pores and the generation of porosity via replacive dolomitization were the major formation mechanisms of the distinctive lacustrine dolomite reservoirs(widespread submicron intercrystalline micropores)in the Eocene Qaidam Basin.The results confirm that RTM can be effectively used in geological studies,can provide a better general understanding of the dolomitizing fluid-rock interactions,and can shed light on the spatiotemporal evolution of mineralogy and porosity during dolomitization and the formation of lacustrine dolomite reservoirs.
基金supported by the Global Climate and Energy Project(No.2384638-43106-A)the National Natural Science Foundation of China(No.41072180)+1 种基金the Special Scientific Research Fund of Public Welfare Profession of the Ministry of Land and Resources of China(No.201211063)a bilateral project of China Australia Geological Storage of CO2 Project Phase 2(CAGS2)
文摘Carbon dioxide injection into deep saline aquifers results in a variety of strongly coupled physical and chemical processes. In this study, reactive transport simulations using a 2-D radial model were performed to investigate the fate of the injected CO2, the effect of CO2-water-rock interactions on mineral alteration, and the long-term CO2 sequestration mechanisms of the Liujiagou Formation sandstone at the Shenhua CCS（carbon capture and storage） pilot site of China. Carbon dioxide was injected at a constant rate of 0.1 Mt/year for 30 years, and the fluid flow and geochemical transport simulation was run for a period of 10 000 years by the TOUGHREACT code according to the underground conditions of the Liujiagou Formation. The results show that different trapping phases of CO2 vary with time. Sensitivity analyses indicate that plagioclase composition and chlorite presence are the most significant determinants of stable carbonate minerals and CO2 mineral trapping capacity. For arkosic arenite in the Liujiagou Formation, CO2 can be immobilized by precipitation of ankerite, magnesite, siderite, dawsonite, and calcite for different mineral compositions, with Ca（2＋）, Mg（2＋）, Fe（2＋） and Na＋ provided by dissolution of calcite, albite（or oligoclase） and chlorite. This study can provide useful insights into the geochemistry of CO2 storage in other arkosic arenite（feldspar rich sandstone） formations at other pilots or target sites.
文摘Acid mine drainage（AMD） is commonly treated by neutralization with alkaline substances.This treatment is supported by titration experiments that illustrate the buffering mechanisms and estimate the base neutralization capacity（BNC） of the AMD.Detailed explanation of titration curves requires modeling with a hydro-chemical model.In this study the titration curves of water samples from the drainage of the As Pontes mine and the corresponding dumps have been investigated and six buffers are selerted by analyzing those curves.Titration curves have been simulated by a reactive transport model to discover the detailed buffering mechanisms.These simulations show seven regions involving different buffering mechanism.The BNC is primarily from buffers of dissolved Fe,Al and hydrogen sulfate.The BNC can be approximated by：BNC = 3（C_（Fe） ＋ C_（Al）） ＋ 0.05C_（sulfate）,where the units are mol/L.The BNC of the sample from the mine is 9.25×10^（-3） mol/L and that of the dumps sample is 1.28×10^（-2） mol/L
基金supported by the National Key R&D Program of China(Grant No.2023YFC3209700)the National Natural Science Foundation of China(Grant Nos.41807194,41902263,41807208).
文摘Earthquake-related hydrochemical changes in thermal springs have been widely observed;however,quantitative modeling of the reactive transport process is absent.In the present study,we apply reactive transport simulation to capture the hydrochemical responses in a thermal spring following the Wenchuan Ms 8.0 and Lushan Ms 7.0 earthquakes.We first constrain deep reservoir geothermal fluid compositions and temperature by multicomponent geothermometry,and then a reactive geochemical transport model is constructed to reproduce the hydrochemical evolution process.The results show that the recharge from the shallow aquifer increases gradually until it reaches a peak because of the permeability enhancement caused by the Lushan earthquake,which may be the mechanism to explain the earthquake-related hydrochemical responses.In contrast to the postseismic effect of the Wenchuan earthquake,the chemical evolution can be considered as hydrochemical anomalies related to the Lushan earthquake.This study proves that the efficient simulation of reactive transport processes is useful for investigating earthquake-related signals in hydrochemical time series.
基金Supported by the State key Development Program for Basic Research of China(2012CB720502)the National High Technology Research and Development(2012AA040306)+1 种基金the National Natural Science Foundation of China(21076074)the Shanghai Pujiang Talents Program(10PJ1402400)
文摘Isooctane is a promising gasoline additive that could be produced by dimerization of isobutene(IB) with subsequent hydrogenation.In this work,the dimerization of IB has been carried out in a batch reactor over a temperature range of 338-383 K in the presence of laboratory prepared Ni/Al_2O_3 as a catalyst and n-pentane as solvent.The influence of various parameters such as temperature,catalyst loading and initial concentration of IB was examined.A Langmuir-Hinshelwood kinetic model of IB dimerization was established and the parameters were estimated on the basis of the measured data.The feasibility of oligomerization of IB based on the reactive distillation was simulated in ASPEN PLUS using the kinetics developed.The simulation results showed that the catalyst of Ni/Al_2O_3 had higher selectivity to diisobutene(DIB) and slightly lower conversion of IB than ion exchange resin in the absence of polar substances.
基金financial support of this work by the National Natural Science Foundation of China(11472149)the Tsinghua University Initiative Scientific Research Program(2014z22074)
文摘Self-limiting oxidation of nanowires has been previously described as a reaction- or diffusion-controlled process. In this letter, the concept of finite reactive region is introduced into a diffusion-controlled model, based upon which a two-dimensional cylindrical kinetics model is developed for the oxidation of silicon nanowires and is extended for tungsten. In the model, diffusivity is affected by the expansive oxidation reaction induced stress. The dependency of the oxidation upon curvature and temperature is modeled. Good agreement between the model predictions and available experimental data is obtained. The de- veloped model serves to quantify the oxidation in two-dimensional nanostructures and is expected to facilitate their fabrication via thermal oxidation techniques.
基金The authors would like to recognize the contribution of Hiroki Yada for the thermal expansion analysis,and also Masaki Minami and Kousuke Araki of NESI for the thermal-hydraulic analysis in this paper.
文摘Thermal expansion behavior was investigated in detail for evaluation of the core support plate expansion reactivity in the ULOHS(Unprotected Loss of Heat Sink)reactor trip failure event.The core support plate expansion reactivity plays an important role in the safety evaluation of the ULOHS event.In this paper,a possibility of mechanical restraint was investigated in thermal expansion of the core structure for the prototype FBR(Fast Breeder Reactor)Monju.The reactor core expansion was simulated in a three-dimensional FEA(Finite Element Analysis)model of the RV(Reactor Vessel)considering detailed temperature distribution of the sodium coolant based on the thermal-hydraulic analysis result of the whole core model.It was found that the thermal expansion of the core was not restrained in the ULOHS event,although part of the core structure is mechanically restrained.
基金the Fundamental Research Funds for the Central University in China。
文摘3-nitro-1,2,4-tri-azol-5-one(NTO) is a high energy insensitive explosive. To study the shock initiation process of NTO-based polymer bonded explosive JEOL-1(32%octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine(HMX), 32% NTO, 28% Al and 8% binder system), the cylinder test, the gap experiments and numerical simulation were carried out. Firstly, we got the detonation velocity(7746 m/s) and the parameters of Jones-Wilkins-Lee(JWL) equation of state(EOS) for detonation product by cylinder test and numerical simulation. Secondly, the Hugoniot curve of unreacted explosive for JEOL-1 was obtained calculating the data of pressure and time at different Lagrangian positions. Then the JWL EOS of unreacted explosive was obtained by utilizing the Hugoniot curve as the reference curve. Finally, we got the pressure growth history of JEOL-1 under shock wave stimulation and the parameters of the ignition and growth reaction rate equation were obtained by the pressure-time curves measured by the shockinitiation gap experiment and numerical simulation. The determined trinomial ignition and growth model(IG model) parameters can be applied to subsequently simulation analysis and design of insensitive ammunition with NTO-based polymer bonded explosive.
基金supported by the Special Environmental Research Funds for Public Welfare (No. 201209053)the National High Technology Research and Development Program (863) of China (No. 2008AA062502)
文摘The sorption of 17α-ethinyl estradiol （EE2）, bisphenol A （BPA）, and 4-n-nonylphenol （NP） in single systems and the sorption of EE2 with different initial aqueous concentrations of BPA or NP were examined using three soils. Results showed that all sorption isotherms were nonlinear and fit the Freundlich model. The degree of nonlinearity was in the order BPA （0.537-0.686） 〉 EE2 （0.705-0.858） 〉 NP （0.875-0.0.951） in single systems. The isotherm linearity index of EE2 sorption calculated by the Freundlich model for Loam, Silt Loam and Silt increased from 0.758, 0.705 and 0.858, to 0.889, 0.910 and 0.969, respectively, when BPA concentration increased from 0 to 1000 μg/L, but the effect of NP was comparably minimal. Additionally, EE2 significantly suppressed the sorption of BPA, but insignificantly suppressed that of NE These findings can be attributed to the difference of sorption affinity of EE2, NP and BPA on the hard carbon （e.g., black carbon） of soil organic matter that dominated the sorption in the low equilibrium aqueous concentration range of endocrine-disrupting chemicals （EDCs）. Competitive sorption among EDCs presents new challenges for predicting the transport and fate of EDCs under the influence of co-solutes.
基金jointly supported by the National Key R&D Program of China(No.2018YFB1501802)the National Natural Science Foundation of China(No.41902309)funded by the Engineering Research Center of Geothermal Resources Development Technology and Equipment,Ministry of Education,Jilin University。
文摘The Enhanced Geothermal System(EGS) is an artificial geothermal system that aims to economically extract heat from hot dry rock(HDR) through the creation of an artificial geothermal reservoir. Chemical stimulation is thought to be an effective method to create fracture networks and open existing fractures in hot dry rocks by injecting chemical agents into the reservoir to dissolve the minerals. Granite is a common type of hot dry rock. In this paper, a series of chemical stimulation experiments were implemented using acid and alkaline agents under high temperature and pressure conditions that mimic the environment of formation. Granite rock samples used in the experiments are collected from the potential EGS reservoir in the Matouying area, Hebei, China. Laboratory experimental results show that the corrosion ratio per unit area of rock is 3.2% in static acid chemical experiments and 0.51% in static alkaline chemical experiments. The permeability of the core is increased by 1.62 times in dynamic acid chemical experiments and 2.45 times in dynamic alkaline chemical experiments. A scanning electron microscope analysis of the core illustrates that secondary minerals, such as chlorite, spherical silica, and montmorillonite, were formed, due to acid-rock interaction with plagioclase being precipitated by alkaline-rock interactions. Masking agents in alkaline chemical agents can slightly reduce the degree of plagioclase formation. A chemical simulation model was built using TOUGHREACT, the mineral dissolution and associated ion concentration variation being reproduced by this reactive transport model.
文摘Dissolution of fluorite(CaF2)and/or fluorapatite(FAP)[Cas(PO4)3F],pulled by calcite precipitation,is thought to be the dominant mechanism responsible for groundwater fluoride(F)contamination.Here,one dimensional reactive-transport models are developed to test this mechanism using the published dissolution and precipitation rate kinetics for the mineral pair FAP and calcite.Simulation results correctly show positive correlation between the aqueous concentrations of F and CO_(2)and negative correlation between F-and Ca^2+.Results also show that precipitation of calcite,contrary to the present understanding,slows down the FAP dissolution by 10G orders of magnitude compared to the FAP dissolution by hydrolysis.For appreciable amount of fluoride contamination rock-water interaction time must be long and of order 106 years.
基金supported by the National Natural Science Foundation of China(Grant No.U2167212)。
文摘Under the new development philosophy of carbon peaking and carbon neutrality,CO_(2)and O_(2)in situ leaching(ISL)has been identified as a promising technique for uranium mining in China,not only because it solves carbon dioxide utilization and sequestration,but it also alleviates the environmental burden.However,significant challenges exist in assessment of CO_(2)footprint and water-rock interactions,due to complex geochemical processes.Herein this study conducts a three-dimensional,multicomponent reactive transport model(RTM)of a field-scale CO_(2)and O_(2)ISL process at a typical sandstone-hosted uranium deposit in Songliao Basin,China.Numerical simulations are performed to provide new insight into quantitative interpretation of the greenhouse gas(CO_(2))footprint and environmental impact(SO_(4)^(2–))of the CO_(2)and O_(2)ISL,considering the potential chemical reaction network for uranium recovery at the field scale.RTM results demonstrate that the fate of the CO_(2)could be summarized as injected CO_(2)dissolution,dissolved CO_(2)mineralization and storage of CO_(2)as a gas phase during the CO_(2)and O_(2)ISL process.Furthermore,compared to acid ISL,CO_(2)and O_(2)ISL has a potentially smaller environmental footprint,with 20%of SO_(4)^(2–)concentration in the aquifer.The findings improve our fundamental understanding of carbon utilization in a long-term CO_(2)and O_(2)ISL system and provide important environmental implications when considering complex geochemical processes.
文摘Process-based reactive transport modeling(RTM)integrates thermodynamic and kinetically controlled fluid-rock interactions with fluid flow through porous media in the subsurface and surface environment.RTM is usually conducted through numerical programs based on the first principle of physical processes.However,the calculation for complex chemical reactions in most available programs is an iterative process,where each iteration is in general computationally intensive.A workflow of neural networkbased surrogate model as a proxy for process-based reactive transport simulation is established in this study.The workflow includes(1)base case RTM design,(2)development of training experiments,(3)surrogate model construction based on machine learning,(4)surrogate model validation,and(5)prediction with the calibrated model.The training experiments for surrogate modeling are generated and run prior to the predictions using RTM.The results show that the predictions from the surrogate model agree well with those from processes-based RTM but with a significantly reduced computational time.The well-trained surrogate model is especially useful when a large number of realizations are required,such as the sensitivity analysis or model calibration,which can significantly reduce the computational time compared to that required by RTM.The benefits are(1)it automatizes the experimental design during the sensitivity analysis to get sufficient numbers and coverage of the training cases;(2)it parallelizes the calculations of RTM training cases during the sensitivity analysis to reduce the simulation time;(3)it uses the neural network algorithm to rank the sensitivity of the parameters and to search the optimal solution for model calibration.
基金the start-up fund provided by the Engineering Science and Mechanics Department, College of Engineering, and Materials Research Institute at the Pennsylvania State University (215-37 1001 cc:H.Cheng)
文摘Transient electronics are an emerging class of electronics with the unique characteristic to completely dissolve within a programmed period of time. Since no harmful byproducts are released, these electronics can be used in the human body as a diagnostic tool, for instance, or they can be used as environmentally friendly alternatives to existing electronics which disintegrate when exposed to water. Thus, the most crucial aspect of transient electronics is their ability to disintegrate in a practical manner and a review of the literature on this topic is essential for understanding the current capabilities of transient electronics and areas of future research. In the past, only partial dissolution of transient electronics was possible, however, total dissolution has been achieved with a recent discovery that silicon nanomembrane undergoes hydrolysis. The use of single- and multi-layered structures has also been explored as a way to extend the lifetime of the electronics. Analytical models have been developed to study the dissolution of various functional materials as well as the devices constructed from this set of functional materials and these models prove to be useful in the design of the transient electronics.
基金The Joint Funds of the National Natural Science Foundation of China under contract Nos U22A20580 and U2106203the National Natural Science Foundation of China under contract No.41706067the Open Project Program of Key Laboratory of Ecological Warning,Protection&Restoration for Bohai Sea,Ministry of Natural Resources under contract No.2022108.
文摘Naturally occurring radium(^(223)Ra,^(224)Ra,^(226)Ra,and^(228)Ra)isotopes have been widely applied as geochemical tracers in marine environments,especially when estimating the submarine groundwater discharge(SGD).In this sense,the influencing factors and transport mechanism of radium isotope activity in aquifers can be key information for SGD estimation.This work evaluates the adsorption/desorption behavior of^(224)Ra and^(226)Ra in the solid-liquid phase through a leaching experiment and analysis of field data.The results suggested that radium isotope activity was positively correlated with salinity and grain size,in the case of abundant sediments.Through ion analysis,we found that the ions(Na^(+),Ca^(2+),Mg^(2+),and Ba^(2+))exchanged with radium isotopes in the process of transport.A 1-D reactive transport model was established to simulate the transport process of radium isotope in aquifers.The model successfully simulated the variation of radium isotope desorption activity with salinity and was subsequently verified in the field.This study contributes to the understanding of the geochemical behavior of radium isotopes in aquifers and provides guidance for selecting a suitable groundwater endmember in SGD estimation.
文摘This work proposes an alternative strategy to the use of a speed sensor in <span style="white-space:normal;font-size:10pt;font-family:;" "="">the implementation of active and reactive power based model reference adaptive system (PQ-MRAS) estimator in order to calculate the rotor and stator resistances of an induction motor (IM) and the use of these parameters for the detection of inter-turn short circuits (ITSC) faults in the stator of this motor. The rotor and stator resistance estimation part of the IM is performed by the PQ-MRAS method in which the rotor angular velocity is reconstructed from the interconnected high gain observer (IHGO). The ITSC fault detection part is done by the derivation of stator resistance estimated by the PQ-</span><span style="white-space:normal;font-size:10pt;font-family:;" "="">MRAS estimator. In addition to the speed sensorless detection of ITSC faults of the IM, an approach to determine the number of shorted turns based on the difference between the phase current of the healthy and faulty machine is proposed. Simulation results obtained from the MATLAB/Simulink platform have shown that the PQ-MRAS estimator using an interconnected high-</span><span style="white-space:normal;font-size:10pt;font-family:;" "="">gain observer gives very similar results to those using the speed sensor. The </span><span style="white-space:normal;font-size:10pt;font-family:;" "="">estimation errors in the cases of speed variation and load torque are al</span><span style="white-space:normal;font-size:10pt;font-family:;" "="">mos</span><span style="white-space:normal;font-size:10pt;font-family:;" "="">t identical. Variations in stator and rotor resistances influence the per</span><span style="white-space:normal;font-size:10pt;font-family:;" "="">formance of the observer and lead to poor estimation of the rotor resistance. The results of ITSC fault detection using IHGO are very similar to the results in the literature using the same diagnostic approach with a speed sensor.</span>
基金This work was supported by the National Natural Science Foundation of China （Grant No. 40872158）, China Geological Survey Project （Grant Nos. 1212011220914 and 1212011220794）, and Librarian＇s Project of National Geological Library of China （Grant No. GZ201203）.
文摘It is well known that during CO2 geological storage, density-driven convective activity can significantly accelerate the dissolution of injected CO2 into water. This action could limit the escape of supercritical CO2 from the storage formation through vertical pathways such as fractures, faults and abandoned wells, consequently increasing permanence and security of storage. First, we investigated the effect of numerical perturbation caused by time and grid resolution and the convergence criteria on the dissolution-diffusion-convection （DDC） process. Then, using the model with appropriate spatial and temporal resolution, some uncertainty parameters investigated in our previous paper such as initial gas saturation and model boundaries, and other factors such as relative liquid permeability and porosity modification were used to examine their effects on the DDC process. Finally, we compared the effect of 2D and 3D models on the simulation of the DDC process. The above modeling results should contribute to clear understanding and accurate simulation of the DDC process, especially the onset of convective activity, and the CO2 dissolution rate during the convection-dominated stage.
基金supported by the National Natural Science Foundation of China(Grant Nos.22178190 and 22008129).
文摘The chemical equilibrium equations utilized in reactive transport modeling are complex and nonlinear,and are typically solved using the Newton-Raphson method.Although this algorithm is known for its quadratic convergence near the solution,it is less effective far from the solution,especially for ill-conditioned problems.In such cases,the algorithm may fail to converge or require excessive iterations.To address these limitations,a projected Newton method is introduced to incorporate the concept of projection.This method constrains the Newton step by utilizing a chemically allowed interval that generates feasible descending iterations.Moreover,we utilize the positive continuous fraction method as a preconditioning technique,providing reliable initial values for solving the algorithms.The numerical results are compared with those derived using the regular Newton-Raphson method,the Newton-Raphson method based on chemically allowed interval updating rules,and the bounded variable least squares method in six different test cases.The numerical results highlight the robustness and efficacy of the proposed algorithm.
