NUMERICAL MODELING FOR COUPLED THERMO-HYDRO-MECHANICAL AND CHEMICAL PROCESSES (THMC) OF GEOLOGICAL MEDIA——INTERNATIONAL AND CHINESE EXPERIENCES

The coupled thermo-hydro-mechanical and chemical (THMC) processes of stress/deformation,fluid flow,temperature and geochemical reactions of the geological media,namely fractured rocks and soils,play an important role in design,construction,operation and environmental impact assessments of rock and soil engineering works such as underground nuclear waste repositories,oil/gas production and storage,geothermal energy extraction,landslides and slope stability,hydropower and water conservancy complexes,etc. This paper presents an overview of the international and Chinese experiences in numerical modeling of the coupled THMC processes for both the state-of-the-knowledge,remaining challenges and possible future prospects.

Dynamic coupled thermo-hydro-mechanical problem for heterogeneous deep-sea sediments under vibration of mining vehicle

Due to the influence of deep-sea environment,deep-sea sediments are usually heterogeneous,and their moduli of elasticity and density change as depth changes.Combined with the characteristics of deep-sea sediments,the thermo-hydro-mechanical coupling dynamic response model of heterogeneous saturated porous sediments can be established to study the influence of elastic modulus,density,frequency,and load amplitude changes on the model.Based on the Green-Lindsay generalized thermoelasticity theory and Darcy’s law,the thermo-hydro-mechanical coupled dynamic response model and governing equations of heterogeneous deep-sea sediments with nonlinear elastic modulus and density are established.The analytical solutions of dimensionless vertical displacement,vertical stress,excess pore water pressure,and temperature are obtained by means of normal modal analysis,which are depicted graphically.The results show that the changes of elastic modulus and density have few effects on vertical displacement,vertical stress,and temperature,but have great effects on excess pore water pressure.When the mining machine vibrates,the heterogeneity of deep-sea sediments has great influence on vertical displacement,vertical stress,and excess pore water pressure,but has few effects on temperature.In addition,the vertical displacement,vertical stress,and excess pore water pressure of heterogeneous deep-sea sediments change more gently.The variation trends of physical quantities for heterogeneous and homogeneous deep-sea sediments with frequency and load amplitude are basically the same.The results can provide theoretical guidance for deep-sea mining engineering construction.

Coupled thermo-hydro-mechanical process in buffer material and self-healing effects with joints

Within the multi-barrier system for high-level waste disposal,the technological gap formed by combined buffer material block becomes the weak part of buffer layer.In this paper,Gaomiaozi bentonite buffer material with technological gap was studied,the heat transfer induced by liquid water flow and water vapor was embedded into the energy conservation equation.Based on the Barcelona basic model,the coupled thermo-hydro-mechanical model of unsaturated bentonite was established by analyzing the swelling process of bentonite block and the compression process of joint material.The China-Mock-up test was adopted to compare the numerical calculation results with the test results so as to verify the rationality of the proposed model.On this basis,the effect of joint self-healing on dry density,thermal conductivity and permeability coefficient of buffer material was further analyzed.The results show that,with bentonite hydrating and swelling,the joint material gradually increases in dry density,and exhibits comparatively uniform hydraulic and thermal conductivity properties as compacted bentonite block.As a result,the buffer material gradually shifts to homogenization due to the coordinated deformation.

A fully coupled thermo-hydro-mechanical model for unsaturated porous media

In examining potential host rocks for such purposes as the disposal of high-level radioactive wastes,it is important to understand the coupled thermo-hydro-mechanical（THM） behavior of a porous medium.A rigorous and fully unified coupled thermo-hydro-mechanical model for unsaturated porous media is required to simulate the complex coupling mechanisms involved.Based on modified Darcy＇s and Fourier＇s laws,equations of mechanical equilibrium,mass conservation and energy conservation are derived by introducing void ratio and volumetric liquid water content into the model.The newly derived model takes into account the effects of temperature on the dynamic viscosity of liquid water and void ratio,the influence of liquid flow on temperature gradient（thermo-osmosis）,the influence on mass and heat conservation equations,and the influence of heat flow on water pressure gradient and thermal convection.The new coupled THM constitutive model is constructed by a finite element program and is used to simulate the coupled behavior of a tunnel during excavation,ventilation and concrete lining stages.Oil and gas engineering,underground disposal of nuclear waste and tunnel engineering may be benefited from the development of the new model.

Numerical manifold method modeling of coupled processes in fractured geological media at multiple scales

The greatest challenges of rigorously modeling coupled hydro-mechanical(HM)processes in fractured geological media at different scales are associated with computational geometry.These challenges include dynamic shearing and opening of intersecting fractures at discrete fracture scales as a result of coupled processes,and contact alteration along rough fracture surfaces that triggers structural and physical changes of fractures at micro-asperity scale.In this paper,these challenges are tackled by developing a comprehensive modeling approach for coupled processes in fractured geological media based on numerical manifold method(NMM)at multiple scales.Based on their distinct geometric features,fractures are categorized into three different scales:dominant fracture,discrete fracture,and discontinuum asperity scales.Here the scale is relative,that of the fracture relative to that of the research interest or domain.Different geometric representations of fractures at different scales are used,and different governing equations and constitutive relationships are applied.For dominant fractures,a finite thickness zone model is developed to treat a fracture as a porous nonlinear domain.Nonlinear fracture mechanical behavior is accurately modeled with an implicit approach based on strain energy.For discrete fractures,a zero-dimensional model was developed for analyzing fluid flow and mechanics in fractures that are geometrically treated as boundaries of the rock matrix.With the zero-dimensional model,these fractures can be modeled with arbitrary orientations and intersections.They can be fluid conduits or seals,and can be open,bonded or sliding.For the discontinuum asperity scale,the geometry of rough fracture surfaces is explicitly represented and contacts involving dynamic alteration of contacts among asperities are rigorously calculated.Using this approach,fracture alteration caused by deformation,re-arrangement and sliding of rough surfaces can be captured.Our comprehensive model is able to handle the computational challenges with accurate representation of intersections and shearing of fractures at the discrete fracture scale and rigorously treats contacts along rough fracture surfaces at the discontinuum asperity scale.With future development of three-dimensional(3D)geometric representation of discrete fracture networks in porous rock and contacts among multi-body systems,this model is promising as a basis of 3D fully coupled analysis of fractures at multiple scales,for advancing understanding and optimizing energy recovery and storage in fractured geological media.

Coupled thermo-hydro-mechanical simulation of CO2 enhanced gas recovery with an extended equation of state module for TOUGH2MP-FLAC3D

As one of the most important ways to reduce the greenhouse gas emission,carbon dioxide（CO2）enhanced gas recovery（CO2-EGR） is attractive since the gas recovery can be enhanced simultaneously with CO2sequestration.Based on the existing equation of state（EOS） module of TOUGH2 MP,extEOS7C is developed to calculate the phase partition of H2O-CO2-CH4-NaCl mixtures accurately with consideration of dissolved NaCI and brine properties at high pressure and temperature conditions.Verifications show that it can be applied up to the pressure of 100 MPa and temperature of 150℃.The module was implemented in the linked simulator TOUGH2MP-FLAC3 D for the coupled hydro-mechanical simulations.A simplified three-dimensional（3D）1/4 model（2.2 km×1 km×1 km） which consists of the whole reservoir,caprock and baserock was generated based on the geological conditions of a gas field in the North German Basin.The simulation results show that,under an injection rate of 200,000 t/yr and production rate of 200,000 sm3/d,CO2breakthrough occurred in the case with the initial reservoir pressure of 5 MPa but did not occur in the case of 42 MPa.Under low pressure conditions,the pressure driven horizontal transport is the dominant process;while under high pressure conditions,the density driven vertical flow is dominant.Under the considered conditions,the CO2-EGR caused only small pressure changes.The largest pore pressure increase（2 MPa） and uplift（7 mm） occurred at the caprock bottom induced by only CO2injection.The caprock had still the primary stress state and its integrity was not affected.The formation water salinity and temperature variations of ±20℃ had small influences on the CO2-EGR process.In order to slow down the breakthrough,it is suggested that CO2-EGR should be carried out before the reservoir pressure drops below the critical pressure of CO2.

Comparison of numerical codes for coupled thermo-hydro-mechanical simulations of fractured media

Geo-energy and geo-engineering applications,such as improved oil recovery(IOR),geologic carbon storage,and enhanced geothermal systems(EGSs),involve coupled thermo-hydro-mechanical(THM)processes that result from fluid injection and production.In some cases,reservoirs are highly fractured and the geomechanical response is controlled by fractures.Therefore,fractures should explicitly be included into numerical models to realistically simulate the THM responses of the subsurface.In this study,we perform coupled THM numerical simulations of water injection into naturally fractured reservoirs(NFRs)using CODE_BRIGHT and TOUGH-UDEC codes.CODE_BRIGHT is a finite element method(FEM)code that performs fully coupled THM analysis in geological media and TOUGH-UDEC sequentially solves coupled THM processes by combining a finite volume method(FVM)code that solves nonisothermal multiphase flow(TOUGH2)with a distinct element method(DEM)code that solves the mechanical problem(UDEC).First,we validate the two codes against a semi-analytical solution for water injection into a single deformable fracture considering variable permeability based on the cubic law.Then,we compare simulation results of the two codes in an idealized conceptual model that includes one horizontal fracture and in a more realistic model with multiple fractures.Each code models fractures differently.UDEC calculates fracture deformation from the fracture normal and shear stiffnesses,while CODE_BRIGHT treats fractures as equivalent porous media and uses the equivalent Young’s modulus and Poisson’s ratio of the fracture.Finally,we obtain comparable results of pressure,temperature,stress and displacement distributions and evolutions for the single horizontal fracture model.Despite some similarities,the two codes provide increasingly different results as model complexity increases.These differences highlight the challenging task of accurately modeling coupled THM processes in fractured media given their high nonlinearity.

Progress in Processes and Catalysts for Dehydrogenation of Cyclohexanol to Cyclohexanone

The dehydrogenation of cyclohexanol to cyclohexanone is a crucial industrial process in the production of caprolactam and adipic acid, both of which serve as important precursors in nylon textiles. This endothermic reaction is constrained by thermodynamic equilibrium and involves a complex reaction network, leading to a heightened focus on catalysts and process design. Copper-based catalysts have been extensively studied and exhibit exceptional low-temperature catalytic performance in cyclohexanol dehydrogenation, with some being commercially used in the industry. This paper specifically concentrates on research advancement concerning active species, reaction mechanisms, factors influencing product selectivity, and the deactivation behaviors of copper-based catalysts. Moreover, a brief introduction to the new processes that break thermodynamic equilibrium via reaction coupling and their corresponding catalysts is summarized here as well. These reviews may off er guidance and potential avenues for further investigations into catalysts and processes for cyclohexanol dehydrogenation.

Formulation of thermo-hydro-mechanical coupling behavior of unsaturated soils based on hybrid mixture theory

Thermo-Hydro-Mechanical （THM） coupling pro- cesses in unsaturated soils are very important in both theoretical researches and engineering applications. A coupled formulation based on hybrid mixture theory is derived to model the THM coupling behavior of unsaturated soils. The free-energy and dissipative functions for different phases are derived from Taylor＇s series expansions. Constitutive relations for THM coupled behaviors of unsaturated soils, which include deformation, entropy change, fluid flow, heat conduction, and dynamic compatibility conditions on the interfaces, are then established. The number of field equations is shown to be equal to the number of unknown variables; thus, a closure of this coupling problem is established. In addition to modifications of the physical conservation equations with coupling effect terms, the constitutive equations, which consider the coupling between elastoplastic deformation of the soil skeleton, fluid flow, and heat transfer, are also derived.

Variations and relations between chlorophyll concentrations and physical-ecological processes near the West Antarctic Peninsula

The West Antarctic Peninsula(WAP)region is one of the most productive marine ecosystems in the Southern Ocean that support the food web for phytoplankton,krill spawning or recruitment and several krill consumers at higher-trophic level like penguins and Antarctic fur seals.Characterized by channels and islands,the complex topography of the WAP generates interconnected circulation patterns,strongly influencing vertical stratification,nutrient availability and distribution of marine organisms.Additionally,rapid climate change associated with major climate modes like the Southern Annular Mode(SAM)and El Niño-Southern Oscillation(ENSO)has significant effects on long-term variations of physical environments and biological production.The objective of this study is to reveal the spatial-temporal variations of phytoplankton biomass in the WAP region and the modulating physical-ecological processes.By using 9-year hydrographic and ecological data of five transects collected by the Palmer Long-Term Ecosystem Research,the horizontal and vertical distributions of several physical and ecological properties,with a particular focus on chlorophyll(Chl)concentration were explored.Regression analysis among area-averaged properties and properties at single stations was performed to reveal the relationship between the interannual variations of physical and ecological processes.The correlation results showed that Chl concentration exhibited a positive relationship with both the circumpolar deep water(CDW)intrusion and vertical stratification,but showed a negative correlation with SAM at some specific stations.However,certain processes or mechanisms may only be dominant for specific stations and not applicable to the entire region.No single physical or ecological factors have been found to significantly influence the Chl distribution throughout the WAP region,which may be attributed to the heterogeneity of sea ice conditions,geometry and hydrodynamic features as well as variations in nutrient sources.

Simulation of coupled THM process in surrounding rock mass of nuclear waste repository in argillaceous formation

To investigate and analyze the thermo-hydro-mechanical(THM) coupling phenomena of a surrounding rock mass in an argillaceous formation, a nuclear waste disposal concept in drifts was represented physically in an in-situ test way. A transversely isotropic model was employed to reproduce the whole test process numerically. Parameters of the rock mass were determined by laboratory and in-situ experiments. Based on the numerical simulation results and in-situ test data, the variation processes of pore water pressure, temperature and deformation of surrounding rock were analyzed. Both the measured data and numerical results reveal that the thermal perturbation is the principal driving force which leads to the variation of pore water pressure and deformations in the surrounding rock. The temperature, pore pressure and deformation of rock mass change rapidly at each initial heating stage with a constant heating power. The temperature field near the heater borehole is relatively steady in the subsequent stages of the heating phase. However, the pore pressure and deformation fields decrease gradually with temperature remaining unchanged condition. It also shows that a transversely isotropic model can reproduce the THM coupling effects generating in the near-field of a nuclear waste repository in an argillaceous formation.

AN ADAPTIVE EFG-FE COUPLING METHOD FOR THE NUMERICAL SIMULATION OF EXTRUSION PROCESSES

An adaptive EFG-FE coupling method is proposed and developed for the numerical simulation of lateral extrusion and forward-backward extrusion. Initially, the simulation has been implemented by using a conventional FE model. During the deforming process, mesh quality is checked at every incremental step. Distorted elements are automatically converted to EFG nodes, whereas, the less distorted elements are reserved. A new algorithm to generate EFG nodes and interface elements is presented. This method is capable of dealing with large deformation and has higher computational efficiency than using an EFG method wholly. Numerical results demonstrate that the adaptive EFG-FE coupling method has reasonable accuracy and is effective for local bulk metal forming such as extrusion processes.

ANALYSIS OF THE THERMOPHYSICAL PARAMETERS OF MOIST WOOD PARTICLE MATERIAL IN A COUPLED HEAT AND MASS TRANSFER PROCESS OF FREEZING BY USING FINITE ELEMENT METHOD

The coupled heat and moisture transfer in a freezing process of wood particle material was mathematically modeled in the paper. The models were interactively solved by using the numerical method(the finite element method and the finite difference method). By matching the theoretical calculation to an experiment, the nonlinear problem was analyzed and the variable thermophysical parameters concerned was evaluated. The analysis procedure and the evaluation of the parameters were presented in detail. The result of the study showed that by using the method as described in the paper, it was possible to determine the variable (with respect to temperature, moisture content and freezing state) thermophysical parameters which were unknown or difficult to measure as long as the governing equations for a considered process were available. The method can significantly reduces the experiment efforts for determining thermophysical parameters which arc very complicated to measure. The determined variable of the effective heat conductivity of wood particle material was given in the paper. The error of the numerical calculation was also estimated by the comparison with a matched experiment.

FEM analyses for influences of pressure solution on thermo-hydro-mechanical coupling in porous rock mass

The model of pressure solution for granular aggregate was introduced into the FEM code for analysis of thermo-hydro- mechanical （T-H-M） coupling in porous medium. Aiming at a hypothetical nuclear waste repository in an unsaturated quartz rock mass, two computation conditions were designed： 1） the porosity and the permeability of rock mass are fimctions of pressure solution; 2） the porosity and the permeability are constants. Then the corresponding numerical simulations for a disposal period of 4 a were carried out, and the states of temperatures, porosities and permeabilities, pore pressures, flow velocities and stresses in the rock mass were investigated. The results show that at the end of the calculation in Case 1, pressure solution makes the porosities and the permeabilities decrease to 10%-45% and 0.05%-1.4% of their initial values, respectively. Under the action of the release heat of nuclear waste, the negative pore pressures both in Case 1 and Case 2 are 1.2-1.4 and 1.01-l.06 times of the initial values, respectively. So, the former represents an obvious effect of pressure solution. The magnitudes and distributions of stresses within the rock mass in the two calculation cases are the same.

The effects of process conditions on the plasma characteristic in radio-frequency capacitively coupled SiH_4/NH_3/N_2 plasmas: Two-dimensional simulations

A two-dimensional （2D） fluid model is presented to study the behavior of silicon plasma mixed with SiH4 , N2 , and NH3 in a radio-frequency capacitively coupled plasma （CCP） reactor. The plasma–wall interaction （including the deposition） is modeled by using surface reaction coefficients. In the present paper we try to identify, by numerical simulations, the effect of variations of the process parameters on the plasma properties. It is found from our simulations that by increasing the gas pressure and the discharge gap, the electron density profile shape changes continuously from an edge-high to a center-high, thus the thin films become more uniform. Moreover, as the N2 /NH3 ratio increases from 6/13 to 10/9, the hydrogen content can be significantly decreased, without decreasing the electron density significantly.

Rheological numerical simulation for thermo-hydro-mechanical coupling analysis for rock mass

Under the environment of seepage field, stress field and temperature field interaction and influence, the three fields will not only produce coupling effect, but also have deformation with time due to the rheological behavior of rock mass. In the paper, based on the fundamental theories of rock mass coupling theory and rheological mechanics, the rheological model for fully coupled thermo-hydro-mechanical analysis for rock mass was set up, and the corresponding constitutive relationship, the conservation equation of mass and the conservation equation of energy were given, and the finite element formulas were derived for coupling analysis of rock mass. During establishing governing equations, rock mass was assumed approximately as macro-equivalent continuum medium. The obtained rheological numerical model for fully coupled thermo-hydro-mechanical analysis can be used for analyzing and predicting the long-term stability of underground caverns and slope engineering under the condition of thermo-hydro-mechanical coupling with rheological deformation.

Effects of Tensor Couplings on Nucleonic Direct URCA Processes in Neutron Star Matter

The relativistic neutrino emissivity of the nucleonic direct URCA processes in neutron star matter is investigated within the relativistic Hartree-Fock approximation. We particularly study the influences of the tensor couplings of vector mesons ω and ρ on the nucleonic direct URCA processes. It is found that the inclusion of the tensor couplings of vector mesons w and p can slightly increase the maximum mass of neutron stars. In addition, the results indicate that the tensor couplings of vector mesons ω and ρ lead to obvious enhancement of the total neutrino emissivity for the nucleonic direct URCA processes, which must accelerate the cooling rate of the non- superfluid neutron star matter. However, when considering only the tensor coupling of vector meson ρ, the neutrino emissivity for the nucleonic direct URCA processes slightly declines at low densities and significantly increases at high densities. That is, the tensor coupling of vector meson ρ leads to the slow cooling rate of a low-mass neutron star and rapid cooling rate of a massive neutron star.

The etching process and mechanism analysis of Ta-Sb2Te3 film based on inductively coupled plasma

Compared to the conventional phase change materials,the new phase change material Ta-Sb2Te3 has the advantages of excellent data retention and good material stability.In this letter,the etching characteristics of Ta-Sb2Te3 were studied by using CF4/Ar.The results showed that when CF4/Ar=25/25,the etching power was 600 W and the etching pressure was 2.5 Pa,the etching speed was up to 61 nm/min.The etching pattern of Ta-Sb2Te3 film had a smooth side wall and good perpendicularity(close to 90°),smooth surface of the etching(RMS was 0.51nm),and the etching uniformity was fine.Furthermore,the mechanism of this etching process was analyzed by X-ray photoelectron spectroscopy(XPS).The main damage mechanism of ICP etching in CF4/Ar was studied by X-ray diffraction(XRD).

A coupled cryogenic thermo-hydro-mechanical model for frozen medium:Theory and implementation in FDEM

This paper presents the development of a coupled modeling approach to simulate cryogenic thermo-hydro-mechanical(THM)processes associated with a freezing medium,which is then implemented in the combined finite-discrete element method code(FDEM)for multi-physics simulation.The governing equations are deduced based on energy and mass conservation,and static equilibrium equations,considering water/ice phase change,where the strong couplings between multi-fields are supplemented by critical coupling parameters(e.g.unfrozen water content,permeability,and thermal conductivity).The proposed model is validated against laboratory and field experiments.Results show that the cryogenic THM model can well predict the evolution of strongly coupled processes observed in frozen media(e.g.heat transfer,water migration,and frost heave deformation),while also capturing,as emergent properties of the model,important phenomena(e.g.latent heat,cryogenic suction,ice expansion and distinct three-zone distribution)caused by water/ice phase change at laboratory and field scales,which are difficult to be all revealed by existing THM models.The novel modeling framework presents a gateway to further understanding and predicting the multi-physical coupling behavior of frozen media in cold regions.

Entanglement and decoherence of coupled superconductor qubits in a non-Markovian environment

The sudden death of entanglement is investigated for the non-Markovian dynamic process of a pair of interacting flux qubits under a thermal bath. The results show that, for initially two-qubit entangled states, entanglement sudden death （ESD） always happens in the thermal reservoir, where its appearance strongly depends on the environment. In particular, ESD of the qubits occurs more easily for the non-Markovian process than for the Markovian one.