Direct viscosification of CO_(2) offers promising alternative for mobility control and reduction in residual brine saturation,thus to improve the CO_(2) trapping in saline aquifers.Hydrocarbon oligomers,recognized for...Direct viscosification of CO_(2) offers promising alternative for mobility control and reduction in residual brine saturation,thus to improve the CO_(2) trapping in saline aquifers.Hydrocarbon oligomers,recognized for their exceptional properties,are considered as one of the most promising viscosifiers in displacement of brine-saturated porous media.However,the molecular-level mechanisms governing the solubility and viscosification of hydrocarbon oligomers in scCO_(2) remain poorly understood.In this study,we employ coarse-grained molecular models to advance our understanding in the effects of molecular structure of hydrocarbon oligomers on their solubility in scCO_(2).The coarse-grained models of five hydrocarbon oligomers with different numbers of methyl-branch(n-C32,P1D-2,P1D-3,P1D-6 and squalane)are established to investigate their effects on solubilization in scCO_(2).We demonstrate that the number of methyl groups has a monotonic correlation with the solubility of hydrocarbon oligomers when the molecular weights of oligomers are comparable.The radial distribution function reveals nC32,P1D and squalane are uniformly dispersed with separation distances of approximately 1.0–2.0 nm.The interaction energy between hydrocarbon oligomers and CO_(2) shows that the number of methylbranch in hydrocarbon oligomers can directly influence their solubility in scCO_(2).Molecular simulation results demonstrate that the interaction distances between the methyl-branch and CO_(2) are smaller than those of other molecular fragments.There are approximately 20%more CO_(2) molecules interacting with methyl-branch than with other parts.This work sets the stage for our future molecular dynamics study in viscosification by hydrocarbon oligomers with different branching length and interfacial phenomena in multiphase systems.展开更多
The mechanical properties of Mg–Al–Ca alloys are significantly affected by their Laves phases,including the Al_(2)Ca phase.Laves phases are generally considered to be brittle and have a detrimental effect on the duc...The mechanical properties of Mg–Al–Ca alloys are significantly affected by their Laves phases,including the Al_(2)Ca phase.Laves phases are generally considered to be brittle and have a detrimental effect on the ductility of Mg.Recently,the Al_(2)Ca phase was shown to undergo plastic deformation in a dilute Mg-Al-Ca alloy to increase the ductility and work hardening of the alloy.In the present study,we investigated the extent to which the deformation of Al_(2)Ca is driven by dislocations in the Mg matrix by simulating the interactions between the basal edge dislocations and Al_(2)Ca particles.In particular,the effects of the interparticle spacing,particle orientation,and particle size were considered.Shearing of small particles and dislocation cross-slips near large particles were observed.Both events contribute to strengthening,and accommodate to plasticity.The shear resistance of the dislocation to bypass the particles increased as the particle size increased.The critical resolved shear stress(CRSS)for activating dislocations and stacking faults was easier to reach for small Al_(2)Ca particles owing to the higher local shear stress,which is consistent with the experimental observations.Overall,this work elucidates the driving force for Al_(2)Ca particles in Mg–Al–Ca alloys to undergo plastic deformation.展开更多
The construction and operation of sulfur-containing gas storage are often more difficult than a non-sulfur storage facility due to the need to prevent environmental contamination from H_(2)S leaks,as well as the corro...The construction and operation of sulfur-containing gas storage are often more difficult than a non-sulfur storage facility due to the need to prevent environmental contamination from H_(2)S leaks,as well as the corrosive effects of H_(2)S on production facilities.Rapid elutriation of H_(2)S from the reservoir during the construction of the gas storage is an effective way to avoid these problems.However,the existing H_(2)S elutriation method has low efficiency and high economic cost,which limits the development of reconstructed gas storage of sulfur-containing gas reservoirs.To improve the efficiency of H_(2)S elutriation in sulfur-containing gas reservoirs and enhance the economic benefits,a numerical simulation model of multiphase flow components was established to study the migration law of H_(2)S in the multi-cycle operation of gas storage.Based on the H_(2)S migrate law,the displacement H_(2)S elutriation method was developed,and the elutriation mechanism and elutriation efficiency of the two methods were compared and analyzed.In addition,the main controlling factors affecting the H_(2)S elutriation efficiency were investigated,and the H_(2)S elutriation scheme of H gas storage was optimized.The results indicate that H_(2)S migrates between near-well and far-well regions under pressure differentials.The traditional H_(2)S elutriation method relies on concentration gradient diffusion,whereas the displacement elutriation approach leverages pressure differentials with higher H_(2)S elutriation efficiency.For the displacement elutriation method,higher reservoir permeability enhances the peak-shaving capacity of the gas storage but has a minor impact on H_(2)S elutriation when the formation permeability is between 30 and 100 mD.The elutriation efficiency is significantly higher when wells are drilled in the high structural parts of the reservoir compared to the low structural parts.Longer displacement elutriation time within a cycle improves H_(2)S elutriation efficiency but reduces the working gas volume of the storage.Therefore,the optimal displacement time for H gas storage is 60 days.An optimized H_(2)S elutriation scheme enabled the working gas to meet the national first-class natural gas standard within 10 cycles.This study elucidates H_(2)S migration patterns,H_(2)S elutriation mechanisms,and key influence factors on H_(2)S elutriation efficiency,offering valuable technical insights for sour gas storage operations.展开更多
The hybrid CO_(2) thermal technique has achieved considerable success globally in extracting residual heavy oil from reserves following a long-term steam stimulation process.Using microscopic visualization experiments...The hybrid CO_(2) thermal technique has achieved considerable success globally in extracting residual heavy oil from reserves following a long-term steam stimulation process.Using microscopic visualization experiments and molecular dynamics(MD)simulations,this study investigates the microscopic enhanced oil recovery(EOR)mechanisms underlying residual oil removal using hybrid CO_(2) thermal systems.Based on the experimental models for the occurrence of heavy oil,this study evaluates the performance of hybrid CO_(2) thermal systems under various conditions using MD simulations.The results demonstrate that introducing CO_(2) molecules into heavy oil can effectively penetrate and decompose dense aggregates that are originally formed on hydrophobic surfaces.A stable miscible hybrid CO_(2) thermal system,with a high effective distribution ratio of CO_(2),proficiently reduces the interaction energies between heavy oil and rock surfaces,as well as within heavy oil.A visualization analysis of the interactions reveals that strong van der Waals(vdW)attractions occur between CO_(2) and heavy oil molecules,effectively promoting the decomposition and swelling of heavy oil.This unlocks the residual oil on the hydrophobic surfaces.Considering the impacts of temperature and CO_(2) concentration,an optimal gas-to-steam injection ratio(here,the CO_(2):steam ratio)ranging between 1:6 and 1:9 is recommended.This study examines the microscopic mechanisms underlying the hybrid CO_(2) thermal technique at a molecular scale,providing a significant theoretical guide for its expanded application in EOR.展开更多
Drilling and blasting,characterized by their efficiency,ubiquity,and cost-effectiveness,have emerged as predominant techniques in rock excavation;however,they are accompanied by enormous destructive power.Accurately c...Drilling and blasting,characterized by their efficiency,ubiquity,and cost-effectiveness,have emerged as predominant techniques in rock excavation;however,they are accompanied by enormous destructive power.Accurately controlling the blasting energy and achieving the directional fracture of a rock mass have become common problems in the field.A two-dimensional blasting(2D blasting)technique was proposed that utilizes the characteristic that the tensile strength of a rock mass is significantly lower than its compressive strength.After blasting,only a 2D crack surface is generated along the predetermined direction,eliminating the damage to the reserved rock mass caused by conventional blasting.However,the interior of a natural rock mass is a"black box",and the process of crack propagation is difficult to capture,resulting in an unclear 2D blasting mechanism.To this end,a single-hole polymethyl methacrylate(PMMA)test piece was used to conduct a 2D blasting experiment with the help of a high-speed camera to capture the dynamic crack propagation process and the digital image correlation(DIC)method to analyze the evolution law of surface strain on the test piece.On this basis,a three-dimensional(3D)finite element model was established based on the progressive failure theory to simulate the stress,strain,damage,and displacement evolution process of the model under 2D blasting.The simulation results were consistent with the experimental results.The research results reveal the 2D blasting mechanism and provide theoretical support for the application of 2D blasting technology in the field of rock excavation.展开更多
API RP 7G-2标准、NS-2标准是钻探设备制造和检验中常用的两个标准,它们各自具有不同的特点和应用范围,了解这些差异对于确保钻探设备的安全性和可靠性至关重要。通过对二者的深入分析,识别其在钻柱常用构件方面的差异,探讨这些不同对...API RP 7G-2标准、NS-2标准是钻探设备制造和检验中常用的两个标准,它们各自具有不同的特点和应用范围,了解这些差异对于确保钻探设备的安全性和可靠性至关重要。通过对二者的深入分析,识别其在钻柱常用构件方面的差异,探讨这些不同对钻具作业整体表现的潜在影响,为同领域的技术进步与创新提供方向。展开更多
This work systematically reviews the complex mechanisms of CO_(2)-water-rock interactions,microscopic simulations of reactive transport(dissolution,precipitation and precipitate migration)in porous media,and microscop...This work systematically reviews the complex mechanisms of CO_(2)-water-rock interactions,microscopic simulations of reactive transport(dissolution,precipitation and precipitate migration)in porous media,and microscopic simulations of CO_(2)-water-rock system.The work points out the key issues in current research and provides suggestions for future research.After injection of CO_(2) into underground reservoirs,not only conventional pressure-driven flow and mass transfer processes occur,but also special physicochemical phenomena like dissolution,precipitation,and precipitate migration.The coupling of these processes causes complex changes in permeability and porosity parameters of the porous media.Pore-scale microscopic flow simulations can provide detailed information within the three-dimensional pore and throat space and explicitly observe changes in the fluid-solid interfaces of porous media during reactions.At present,the research has limitations in the decoupling of complex mechanisms,characterization of differential multi-mineral reactions,precipitation generation mechanisms and characterization(crystal nucleation and mineral detachment),simulation methods for precipitation-fluid interaction,and coupling mechanisms of multiple physicochemical processes.In future studies,it is essential to innovate experimental methods to decouple“dissolution-precipitation-precipitate migration”processes,improve the accuracy of experimental testing of minerals geochemical reaction-related parameters,build reliable characterization of various precipitation types,establish precipitation-fluid interaction simulation methods,coordinate the boundary conditions of different physicochemical processes,and,finally,achieve coupled flow simulation of“dissolution-precipitation-precipitate migration”within CO_(2)-water-rock systems.展开更多
Mineral carbonation, which precipitates dissolved carbon dioxide(CO_(2)) as carbonate minerals in basaltic groundwater environments, is a potential technique for negative emissions. The Leizhou Peninsula in southwest ...Mineral carbonation, which precipitates dissolved carbon dioxide(CO_(2)) as carbonate minerals in basaltic groundwater environments, is a potential technique for negative emissions. The Leizhou Peninsula in southwest Guangdong province has extensive basalt, indicating a promising potential for CO_(2) storage through rapid mineralization. However, understanding of the basic geological setting, potential, and mechanisms of CO_(2) mineralization in the basalts of the Leizhou Peninsula is still limited. The mineralization processes associated with CO_(2)storage at two candidate sites in the area are investigated in this paper: Yongshi Farm and Tianyang Basin(of the dried maar lake). Petrography,rock geochemistry, basalt petrophysical properties, and groundwater hydrochemistry analyses are included in the study. Numerical simulation is used to examine the reaction process and its effects. The results show that basalts in the study areas mainly comprise plagioclase, pyroxene, and Fe–Ti oxides, revealing a total volume fraction exceeding 85%. Additionally, small amounts of quartz and fayalite are available, with volume fractions of 5.1% and 1.0%, respectively. The basalts are rich in divalent metal cations, which can form carbonate minerals, with an average of approximately 6.2 moles of metal cations per 1 kg of rock. The groundwater samples have a pH of 7.5–8.2 and are dominated by the Mg–Ca–HCO3 type. The basalts demonstrate a porosity range of 10.9% to 28.8%, with over 70% of interconnected pores. A 20-year geochemical simulation revealed that CO_(2) injection dissolves primary minerals, including anorthite, albite, and diopside, while CO_(2)mineralization dissolves precipitation secondary minerals, such as calcite, siderite, and dolomite. Furthermore, a substantial rise in pH from 7.6to 10.6 is observed in the vicinity of the injected well, accompanied by a slight reduction in porosity from 20% to 19.8%. Additionally, 36.8% of the injected CO_(2) underwent complete mineralization within five years, revealing an increasing percentage of 66.1% if the experimental period is extended to 20 years. The presence of abundant divalent metal cations in basalts and water-bearing permeable rocks in the Leizhou Peninsula supports the potential for mineral carbonation in basalts, as indicated by the geochemical simulation results. Additional research is necessary to identify the factors that influence the CO_(2) mineralization, storage, and sensitivity analysis of basalt in the Leizhou Peninsula.展开更多
To quantify the relative contributions of Arctic sea ice and unforced atmospheric internal variability to the “warm Arctic, cold East Asia”(WACE) teleconnection, this study analyses three sets of large-ensemble simu...To quantify the relative contributions of Arctic sea ice and unforced atmospheric internal variability to the “warm Arctic, cold East Asia”(WACE) teleconnection, this study analyses three sets of large-ensemble simulations carried out by the Norwegian Earth System Model with a coupled atmosphere–land surface model, forced by seasonal sea ice conditions from preindustrial, present-day, and future periods. Each ensemble member within the same set uses the same forcing but with small perturbations to the atmospheric initial state. Hence, the difference between the present-day(or future) ensemble mean and the preindustrial ensemble mean provides the ice-loss-induced response, while the difference of the individual members within the present-day(or future) set is the effect of atmospheric internal variability. Results indicate that both present-day and future sea ice loss can force a negative phase of the Arctic Oscillation with a WACE pattern in winter. The magnitude of ice-induced Arctic warming is over four(ten) times larger than the ice-induced East Asian cooling in the present-day(future) experiment;the latter having a magnitude that is about 30% of the observed cooling. Sea ice loss contributes about 60%(80%) to the Arctic winter warming in the present-day(future) experiment. Atmospheric internal variability can also induce a WACE pattern with comparable magnitudes between the Arctic and East Asia. Ice-lossinduced East Asian cooling can easily be masked by atmospheric internal variability effects because random atmospheric internal variability may induce a larger magnitude warming. The observed WACE pattern occurs as a result of both Arctic sea ice loss and atmospheric internal variability, with the former dominating Arctic warming and the latter dominating East Asian cooling.展开更多
To investigate the reason for Mn segregation in TC2 titanium alloy bars,a multiphysics-coupled mathematical model was established using the BMPS-VAR numerical simulation software,incorporating electro-magnetic,thermal...To investigate the reason for Mn segregation in TC2 titanium alloy bars,a multiphysics-coupled mathematical model was established using the BMPS-VAR numerical simulation software,incorporating electro-magnetic,thermal,and flow fields.Numerical simulation was performed to analyze the dynamic evolution of varying-mass electrode fragments during the vacuum arc remelting(VAR)of a∅508-mm TC2 titanium alloy in-got.The results indicate that Mn segregation caused by 15-kg electrode fragmentation during the VAR process of a TC2 titanium alloy ingot corresponds to the segregation observed in the TC2 titanium alloy bar.The numerical simulation of the VAR process provides effective result prediction and technical support for solving practical problems in smelting.展开更多
Swells are critical concerns regarding safety,marine transportation,and coastal engineering construction of coastal countries along the Gulf of Guinea and have been scientific problems due to the lack of systematic th...Swells are critical concerns regarding safety,marine transportation,and coastal engineering construction of coastal countries along the Gulf of Guinea and have been scientific problems due to the lack of systematic theoretical,numerical,and observational research.In this study,a double nesting numerical model was constructed and validated from the Atlantic Ocean to the Gulf of Guinea based on simulating waves nearshore(SWAN)to explore the swell characteristics and source tracing in the Gulf of Guinea in winter and summer seasons from 2020 to 2021.Simulation results reveal that swells are stronger and deflect more to the west in winter than summer,even though they dominate in both seasons in the Gulf of Guinea in the S-SW directional range.Simulated two-dimensional(2D)wave spectral patterns not only clarify wave composition,variation,and propagation properties from the central South Atlantic Ocean to the Gulf of Guinea,but also distinguish swell strength and directional range in winter and summer.The NW wind events induce swells which spread toward the SSE-ESE direction from the North Atlantic Ocean,big wind source generates sustained and stable S-SW swells from the South Atlantic Ocean,and corresponding swell-influenced areas are discussed.The strongest swell event in the Gulf of Guinea during the simulation was used as a case study to trace its source.A strong clockwise wind vortex within the Roaring Forties induced these large swells in the Gulf of Guinea approximately 5.5 days later,and swell propagation formed a regular isoline of peak period distribution from the South Atlantic Ocean to the Gulf of Guinea in the SSW-SW direction.展开更多
Direct conversion of syngas to light olefins(STO)on bifunctional catalysts has garnered significant attention,yet a comprehensive understanding of the reaction pathway and reaction kinetics remains elusive.Herein,we t...Direct conversion of syngas to light olefins(STO)on bifunctional catalysts has garnered significant attention,yet a comprehensive understanding of the reaction pathway and reaction kinetics remains elusive.Herein,we theoretically addressed the kinetics of the direct STO reaction on typical ZnAl_(2)O_(4)/zeolite catalysts by establishing a complete reaction network,consisting of methanol synthesis and conversion,water gas shift(WGS)reaction,olefin hydrogenation,and other relevant steps.The WGS reaction occurs very readily on ZnAl_(2)O_(4) surface whereas which is less active towards alkane formation via olefin hydrogenation,and the latter can be attributed to the characteristics of the H_(2) heterolytic activation and the weak polarity of olefins.The driving effect of zeolite component towards CO conversion was demonstrated by microkinetic simulations,which is sensitive to reaction conditions like space velocity and reaction temperature.Under a fixed ratio of active sites between oxide and zeolite components,the concept of the“impossible trinity”of high CO conversion,high olefin selectivity,and high space velocity can thus be manifested.This work thus provides a comprehensive kinetic picture on the direct STO conversion,offering valuable insights for the design of each component of bifunctional catalysts and the optimization of reaction conditions.展开更多
The atmospheric carbon dioxide(CO_(2))concentration has been increasing rapidly since the Industrial Revolution,which has led to unequivocal global warming and crucial environmental change.It is extremely important to...The atmospheric carbon dioxide(CO_(2))concentration has been increasing rapidly since the Industrial Revolution,which has led to unequivocal global warming and crucial environmental change.It is extremely important to investigate the interactions among atmospheric CO_(2),the physical climate system,and the carbon cycle of the underlying surface for a better understanding of the Earth system.Earth system models are widely used to investigate these interactions via coupled carbon-climate simulations.The Chinese Academy of Sciences Earth System Model version 2(CAS-ESM2.0)has successfully fixed a two-way coupling of atmospheric CO_(2)with the climate and carbon cycle on land and in the ocean.Using CAS-ESM2.0,we conducted a coupled carbon-climate simulation by following the CMIP6 proposal of a historical emissions-driven experiment.This paper examines the modeled CO_(2)by comparison with observed CO_(2)at the sites of Mauna Loa and Barrow,and the Greenhouse Gases Observing Satellite(GOSAT)CO_(2)product.The results showed that CAS-ESM2.0 agrees very well with observations in reproducing the increasing trend of annual CO_(2)during the period 1850-2014,and in capturing the seasonal cycle of CO_(2)at the two baseline sites,as well as over northern high latitudes.These agreements illustrate a good ability of CAS-ESM2.0 in simulating carbon-climate interactions,even though uncertainties remain in the processes involved.This paper reports an important stage of the development of CAS-ESM with the coupling of carbon and climate,which will provide significant scientific support for climate research and China’s goal of carbon neutrality.展开更多
Asphaltene deposition is a significant problem during gas injection processes,as it can block the porous medium,the wellbore,and the involved facilities,significantly impacting reservoir productivity and ultimate oil re...Asphaltene deposition is a significant problem during gas injection processes,as it can block the porous medium,the wellbore,and the involved facilities,significantly impacting reservoir productivity and ultimate oil recovery.Only a few studies have investigated the numerical modeling of this potential effect in porous media.This study focuses on asphaltene deposition due to natural gas and CO_(2) injection.Predictions of the effect of gas injection on asphaltene deposition behavior have been made using a 3D numerical simulation model.The results indicate that the injection of natural gas exacerbates asphaltene deposition,leading to a significant reduction in permeability near the injection well and throughout the reservoir.This reduction in permeability strongly affects the ability of gas toflow through the reservoir,resulting in an improvement of the displacement front.The displacement effi-ciency of the injection gas process increases by up to 1.40%when gas is injected at 5500 psi,compared to the scenario where the asphaltene model is not considered.CO_(2) injection leads to a miscible process with crude oil,extracting light and intermediate components,which intensifies asphaltene precipitation and increases the viscosity of the remaining crude oil,ultimately reducing the recovery rate.展开更多
Gravity assistance is a critical factor influencing CO_(2)-Oil mixing and miscible flow during EOR and CO_(2)geological storage.Based on the Navier-Stokes equation,component mass conservation equation,and fluid proper...Gravity assistance is a critical factor influencing CO_(2)-Oil mixing and miscible flow during EOR and CO_(2)geological storage.Based on the Navier-Stokes equation,component mass conservation equation,and fluid property-composition relationship,a mathematical model for pore-scale CO_(2) injection in oilsaturated porous media was developed in this study.The model can reflect the effects of gravity assistance,component diffusion,fluid density variation,and velocity change on EOR and CO_(2) storage.For nonhomogeneous porous media,the gravity influence and large density difference help to minimize the velocity difference between the main flow path and the surrounding area,thus improving the oil recovery and CO_(2) storage.Large CO_(2) injection angles and oil-CO_(2) density differences can increase the oil recovery by 22.6% and 4.2%,respectively,and increase CO_(2) storage by 37.9% and 4.7%,respectively.Component diffusion facilitates the transportation of the oil components from the low-velocity region to the main flow path,thereby reducing the oil/CO_(2) concentration difference within the porous media.Component diffusion can increase oil recovery and CO_(2) storage by 5.7% and 6.9%,respectively.In addition,combined with the component diffusion,a low CO_(2) injection rate creates a more uniform spatial distribution of the oil/CO_(2) component,resulting in increases of 9.5% oil recovery and 15.7% CO_(2) storage,respectively.This study provides theoretical support for improving the geological CO_(2) storage and EOR processes.展开更多
Radiative cooling materials have gained prominence as a zero-energy solution for mitigating global warming.However,a comprehensive understanding of the atomic-scale optical properties and macroscopic optical performan...Radiative cooling materials have gained prominence as a zero-energy solution for mitigating global warming.However,a comprehensive understanding of the atomic-scale optical properties and macroscopic optical performance of radiative cooling materials remains elusive,limiting insight into the underlying physics of their optical response and cooling efficacy.La_(2)O_(3)and HfO_(2),which represent rare earth and third/fourth subgroup inorganic oxides,respectively,show promise for radiative cooling applications.In this study,we used multiscale simulations to investigate the optical properties of La_(2)O_(3)and HfO_(2)across a broad spectrum.First-principles calculations revealed their dielectric functions and intrinsic refractive indices,and the results indicated that the slightly smaller bandgap of La_(2)O_(3)compared to HfO_(2)induces a higher refractive index in the solar band.Additionally,three-phonon scattering was found to provide more accurate infrared optical properties than two-phonon scattering,which enhanced the emissivity in the sky window.Monte Carlo simulations were also used to determine the macroscopic optical properties of La_(2)O_(3)and HfO_(2)coatings.Based on the simulated results,we identified that the particle size and particle volume fraction play a dominant role in the optical properties.Our findings underscore the potential of La_(2)O_(3)and HfO_(2)nanocomposites for environment-friendly cooling and offer a new approach for high-throughput screening of optical materials through multiscale simulations.展开更多
The perfluorosulfonic acid(PFSA) membrane doped with two-dimensional conductive filler Ti_(3)C_(2)T_(x) is a fuel cell proton exchange membrane with high application potential. Experimental studies showed that the pro...The perfluorosulfonic acid(PFSA) membrane doped with two-dimensional conductive filler Ti_(3)C_(2)T_(x) is a fuel cell proton exchange membrane with high application potential. Experimental studies showed that the proton conductivity of Nafion/Ti_(3)C_(2)T_(x) composite membrane is improved significantly compared with that in pure Nafion. However, the microscopic mechanism of doping on the enhancement of membrane performance is remain unclear now. In this work, molecular dynamics simulation was used to investigate the microscopic morphology and proton transport behaviors of Nafion/Ti_(3)C_(2)T_(x) composite membrane at the molecular level. The results shown that there were significant differences about the diffusion kinetics of water molecules and hydroxium ions in Nafion/Ti_(3)C_(2)T_(x) at low and high hydration levels in the nanoscale region.With the increase of water content, Ti_(3)C_(2)T_(x) in membrane was gradually surrounded by ambient water molecules to form a hydration layer, and forming a relatively continuous proton transport channel between Nafion polymer and Ti_(3)C_(2)T_(x) monomer. The continuous proton transport channel could increase the number of binding sites of proton and thus achieving high proton conductivity and high mobility of water molecules at higher hydration level. The current work can provide a theoretical guidance for designing new type of Nafion composite membranes.展开更多
基金the financial support and funding provided by the National Natural Science Foundation of China(Youth Talent Program,Key Special Project,Grant No.52341401 and Distinguished Scholar Program with a Grant No.52425402)High-level Start-up Funding from Peking University Shenzhen Graduate School,Shenzhen Science and Technology Foundation(Grant No.JCYJ20230807120807016)+2 种基金High-level Startup Funding from China University of Petroleum-Beijing(Grant No.2462024YJRC033)the China Postdoctoral Science(CPS)Foundation(Certificate No.2024M750106)the Postdoctoral Fellowship Program of CPS(Grant No.GZC20240051)。
文摘Direct viscosification of CO_(2) offers promising alternative for mobility control and reduction in residual brine saturation,thus to improve the CO_(2) trapping in saline aquifers.Hydrocarbon oligomers,recognized for their exceptional properties,are considered as one of the most promising viscosifiers in displacement of brine-saturated porous media.However,the molecular-level mechanisms governing the solubility and viscosification of hydrocarbon oligomers in scCO_(2) remain poorly understood.In this study,we employ coarse-grained molecular models to advance our understanding in the effects of molecular structure of hydrocarbon oligomers on their solubility in scCO_(2).The coarse-grained models of five hydrocarbon oligomers with different numbers of methyl-branch(n-C32,P1D-2,P1D-3,P1D-6 and squalane)are established to investigate their effects on solubilization in scCO_(2).We demonstrate that the number of methyl groups has a monotonic correlation with the solubility of hydrocarbon oligomers when the molecular weights of oligomers are comparable.The radial distribution function reveals nC32,P1D and squalane are uniformly dispersed with separation distances of approximately 1.0–2.0 nm.The interaction energy between hydrocarbon oligomers and CO_(2) shows that the number of methylbranch in hydrocarbon oligomers can directly influence their solubility in scCO_(2).Molecular simulation results demonstrate that the interaction distances between the methyl-branch and CO_(2) are smaller than those of other molecular fragments.There are approximately 20%more CO_(2) molecules interacting with methyl-branch than with other parts.This work sets the stage for our future molecular dynamics study in viscosification by hydrocarbon oligomers with different branching length and interfacial phenomena in multiphase systems.
基金funded by the National Natural Science Foundation of China(nos.51631006 and 51825101)。
文摘The mechanical properties of Mg–Al–Ca alloys are significantly affected by their Laves phases,including the Al_(2)Ca phase.Laves phases are generally considered to be brittle and have a detrimental effect on the ductility of Mg.Recently,the Al_(2)Ca phase was shown to undergo plastic deformation in a dilute Mg-Al-Ca alloy to increase the ductility and work hardening of the alloy.In the present study,we investigated the extent to which the deformation of Al_(2)Ca is driven by dislocations in the Mg matrix by simulating the interactions between the basal edge dislocations and Al_(2)Ca particles.In particular,the effects of the interparticle spacing,particle orientation,and particle size were considered.Shearing of small particles and dislocation cross-slips near large particles were observed.Both events contribute to strengthening,and accommodate to plasticity.The shear resistance of the dislocation to bypass the particles increased as the particle size increased.The critical resolved shear stress(CRSS)for activating dislocations and stacking faults was easier to reach for small Al_(2)Ca particles owing to the higher local shear stress,which is consistent with the experimental observations.Overall,this work elucidates the driving force for Al_(2)Ca particles in Mg–Al–Ca alloys to undergo plastic deformation.
基金supported by the Science and Technology Research Program of Chongqing Municipal Education Commission(KJQN202401501,KJZD-M202401501).
文摘The construction and operation of sulfur-containing gas storage are often more difficult than a non-sulfur storage facility due to the need to prevent environmental contamination from H_(2)S leaks,as well as the corrosive effects of H_(2)S on production facilities.Rapid elutriation of H_(2)S from the reservoir during the construction of the gas storage is an effective way to avoid these problems.However,the existing H_(2)S elutriation method has low efficiency and high economic cost,which limits the development of reconstructed gas storage of sulfur-containing gas reservoirs.To improve the efficiency of H_(2)S elutriation in sulfur-containing gas reservoirs and enhance the economic benefits,a numerical simulation model of multiphase flow components was established to study the migration law of H_(2)S in the multi-cycle operation of gas storage.Based on the H_(2)S migrate law,the displacement H_(2)S elutriation method was developed,and the elutriation mechanism and elutriation efficiency of the two methods were compared and analyzed.In addition,the main controlling factors affecting the H_(2)S elutriation efficiency were investigated,and the H_(2)S elutriation scheme of H gas storage was optimized.The results indicate that H_(2)S migrates between near-well and far-well regions under pressure differentials.The traditional H_(2)S elutriation method relies on concentration gradient diffusion,whereas the displacement elutriation approach leverages pressure differentials with higher H_(2)S elutriation efficiency.For the displacement elutriation method,higher reservoir permeability enhances the peak-shaving capacity of the gas storage but has a minor impact on H_(2)S elutriation when the formation permeability is between 30 and 100 mD.The elutriation efficiency is significantly higher when wells are drilled in the high structural parts of the reservoir compared to the low structural parts.Longer displacement elutriation time within a cycle improves H_(2)S elutriation efficiency but reduces the working gas volume of the storage.Therefore,the optimal displacement time for H gas storage is 60 days.An optimized H_(2)S elutriation scheme enabled the working gas to meet the national first-class natural gas standard within 10 cycles.This study elucidates H_(2)S migration patterns,H_(2)S elutriation mechanisms,and key influence factors on H_(2)S elutriation efficiency,offering valuable technical insights for sour gas storage operations.
基金financially supported by the National Natural Science Foundation of China(No.U20B6003)the China Scholarship Council(No.202306440015)a project of the China Petroleum&Chemical Corporation(No.P22174)。
文摘The hybrid CO_(2) thermal technique has achieved considerable success globally in extracting residual heavy oil from reserves following a long-term steam stimulation process.Using microscopic visualization experiments and molecular dynamics(MD)simulations,this study investigates the microscopic enhanced oil recovery(EOR)mechanisms underlying residual oil removal using hybrid CO_(2) thermal systems.Based on the experimental models for the occurrence of heavy oil,this study evaluates the performance of hybrid CO_(2) thermal systems under various conditions using MD simulations.The results demonstrate that introducing CO_(2) molecules into heavy oil can effectively penetrate and decompose dense aggregates that are originally formed on hydrophobic surfaces.A stable miscible hybrid CO_(2) thermal system,with a high effective distribution ratio of CO_(2),proficiently reduces the interaction energies between heavy oil and rock surfaces,as well as within heavy oil.A visualization analysis of the interactions reveals that strong van der Waals(vdW)attractions occur between CO_(2) and heavy oil molecules,effectively promoting the decomposition and swelling of heavy oil.This unlocks the residual oil on the hydrophobic surfaces.Considering the impacts of temperature and CO_(2) concentration,an optimal gas-to-steam injection ratio(here,the CO_(2):steam ratio)ranging between 1:6 and 1:9 is recommended.This study examines the microscopic mechanisms underlying the hybrid CO_(2) thermal technique at a molecular scale,providing a significant theoretical guide for its expanded application in EOR.
基金supported by the National Natural Science Foundation of China(Grant Nos.52404155 and 52304111)State Key Laboratory for Geomechanics and Deep Underground Engineering,China University of Mining&Technology,Beijing(Grant No.XD2024006).
文摘Drilling and blasting,characterized by their efficiency,ubiquity,and cost-effectiveness,have emerged as predominant techniques in rock excavation;however,they are accompanied by enormous destructive power.Accurately controlling the blasting energy and achieving the directional fracture of a rock mass have become common problems in the field.A two-dimensional blasting(2D blasting)technique was proposed that utilizes the characteristic that the tensile strength of a rock mass is significantly lower than its compressive strength.After blasting,only a 2D crack surface is generated along the predetermined direction,eliminating the damage to the reserved rock mass caused by conventional blasting.However,the interior of a natural rock mass is a"black box",and the process of crack propagation is difficult to capture,resulting in an unclear 2D blasting mechanism.To this end,a single-hole polymethyl methacrylate(PMMA)test piece was used to conduct a 2D blasting experiment with the help of a high-speed camera to capture the dynamic crack propagation process and the digital image correlation(DIC)method to analyze the evolution law of surface strain on the test piece.On this basis,a three-dimensional(3D)finite element model was established based on the progressive failure theory to simulate the stress,strain,damage,and displacement evolution process of the model under 2D blasting.The simulation results were consistent with the experimental results.The research results reveal the 2D blasting mechanism and provide theoretical support for the application of 2D blasting technology in the field of rock excavation.
基金Supported by the National Natural Science Foundation of China(52234003,52222402,52304044).
文摘This work systematically reviews the complex mechanisms of CO_(2)-water-rock interactions,microscopic simulations of reactive transport(dissolution,precipitation and precipitate migration)in porous media,and microscopic simulations of CO_(2)-water-rock system.The work points out the key issues in current research and provides suggestions for future research.After injection of CO_(2) into underground reservoirs,not only conventional pressure-driven flow and mass transfer processes occur,but also special physicochemical phenomena like dissolution,precipitation,and precipitate migration.The coupling of these processes causes complex changes in permeability and porosity parameters of the porous media.Pore-scale microscopic flow simulations can provide detailed information within the three-dimensional pore and throat space and explicitly observe changes in the fluid-solid interfaces of porous media during reactions.At present,the research has limitations in the decoupling of complex mechanisms,characterization of differential multi-mineral reactions,precipitation generation mechanisms and characterization(crystal nucleation and mineral detachment),simulation methods for precipitation-fluid interaction,and coupling mechanisms of multiple physicochemical processes.In future studies,it is essential to innovate experimental methods to decouple“dissolution-precipitation-precipitate migration”processes,improve the accuracy of experimental testing of minerals geochemical reaction-related parameters,build reliable characterization of various precipitation types,establish precipitation-fluid interaction simulation methods,coordinate the boundary conditions of different physicochemical processes,and,finally,achieve coupled flow simulation of“dissolution-precipitation-precipitate migration”within CO_(2)-water-rock systems.
基金funded by the National Natural Science Foundation of China (U1901217)Guangdong Basic and Applied Basic Research Foundation (2021A1515011298)+1 种基金the National Key R&D Program of China (2021YFF0501202)Special Fund of South China Sea Institute of Oceanology of the Chinese Academy of Sciences (SCSIO2023QY06)。
文摘Mineral carbonation, which precipitates dissolved carbon dioxide(CO_(2)) as carbonate minerals in basaltic groundwater environments, is a potential technique for negative emissions. The Leizhou Peninsula in southwest Guangdong province has extensive basalt, indicating a promising potential for CO_(2) storage through rapid mineralization. However, understanding of the basic geological setting, potential, and mechanisms of CO_(2) mineralization in the basalts of the Leizhou Peninsula is still limited. The mineralization processes associated with CO_(2)storage at two candidate sites in the area are investigated in this paper: Yongshi Farm and Tianyang Basin(of the dried maar lake). Petrography,rock geochemistry, basalt petrophysical properties, and groundwater hydrochemistry analyses are included in the study. Numerical simulation is used to examine the reaction process and its effects. The results show that basalts in the study areas mainly comprise plagioclase, pyroxene, and Fe–Ti oxides, revealing a total volume fraction exceeding 85%. Additionally, small amounts of quartz and fayalite are available, with volume fractions of 5.1% and 1.0%, respectively. The basalts are rich in divalent metal cations, which can form carbonate minerals, with an average of approximately 6.2 moles of metal cations per 1 kg of rock. The groundwater samples have a pH of 7.5–8.2 and are dominated by the Mg–Ca–HCO3 type. The basalts demonstrate a porosity range of 10.9% to 28.8%, with over 70% of interconnected pores. A 20-year geochemical simulation revealed that CO_(2) injection dissolves primary minerals, including anorthite, albite, and diopside, while CO_(2)mineralization dissolves precipitation secondary minerals, such as calcite, siderite, and dolomite. Furthermore, a substantial rise in pH from 7.6to 10.6 is observed in the vicinity of the injected well, accompanied by a slight reduction in porosity from 20% to 19.8%. Additionally, 36.8% of the injected CO_(2) underwent complete mineralization within five years, revealing an increasing percentage of 66.1% if the experimental period is extended to 20 years. The presence of abundant divalent metal cations in basalts and water-bearing permeable rocks in the Leizhou Peninsula supports the potential for mineral carbonation in basalts, as indicated by the geochemical simulation results. Additional research is necessary to identify the factors that influence the CO_(2) mineralization, storage, and sensitivity analysis of basalt in the Leizhou Peninsula.
基金supported by the Chinese-Norwegian Collaboration Projects within Climate Systems jointly funded by the National Key Research and Development Program of China (Grant No.2022YFE0106800)the Research Council of Norway funded project MAPARC (Grant No.328943)+2 种基金the support from the Research Council of Norway funded project BASIC (Grant No.325440)the Horizon 2020 project APPLICATE (Grant No.727862)High-performance computing and storage resources were performed on resources provided by Sigma2 - the National Infrastructure for High-Performance Computing and Data Storage in Norway (through projects NS8121K,NN8121K,NN2345K,NS2345K,NS9560K,NS9252K,and NS9034K)。
文摘To quantify the relative contributions of Arctic sea ice and unforced atmospheric internal variability to the “warm Arctic, cold East Asia”(WACE) teleconnection, this study analyses three sets of large-ensemble simulations carried out by the Norwegian Earth System Model with a coupled atmosphere–land surface model, forced by seasonal sea ice conditions from preindustrial, present-day, and future periods. Each ensemble member within the same set uses the same forcing but with small perturbations to the atmospheric initial state. Hence, the difference between the present-day(or future) ensemble mean and the preindustrial ensemble mean provides the ice-loss-induced response, while the difference of the individual members within the present-day(or future) set is the effect of atmospheric internal variability. Results indicate that both present-day and future sea ice loss can force a negative phase of the Arctic Oscillation with a WACE pattern in winter. The magnitude of ice-induced Arctic warming is over four(ten) times larger than the ice-induced East Asian cooling in the present-day(future) experiment;the latter having a magnitude that is about 30% of the observed cooling. Sea ice loss contributes about 60%(80%) to the Arctic winter warming in the present-day(future) experiment. Atmospheric internal variability can also induce a WACE pattern with comparable magnitudes between the Arctic and East Asia. Ice-lossinduced East Asian cooling can easily be masked by atmospheric internal variability effects because random atmospheric internal variability may induce a larger magnitude warming. The observed WACE pattern occurs as a result of both Arctic sea ice loss and atmospheric internal variability, with the former dominating Arctic warming and the latter dominating East Asian cooling.
文摘To investigate the reason for Mn segregation in TC2 titanium alloy bars,a multiphysics-coupled mathematical model was established using the BMPS-VAR numerical simulation software,incorporating electro-magnetic,thermal,and flow fields.Numerical simulation was performed to analyze the dynamic evolution of varying-mass electrode fragments during the vacuum arc remelting(VAR)of a∅508-mm TC2 titanium alloy in-got.The results indicate that Mn segregation caused by 15-kg electrode fragmentation during the VAR process of a TC2 titanium alloy ingot corresponds to the segregation observed in the TC2 titanium alloy bar.The numerical simulation of the VAR process provides effective result prediction and technical support for solving practical problems in smelting.
基金The National Key R&D Program of China under contract No.2023YFE0126300the National Natural Science Foundation of China under contract Nos 42066002 and U20A2099.
文摘Swells are critical concerns regarding safety,marine transportation,and coastal engineering construction of coastal countries along the Gulf of Guinea and have been scientific problems due to the lack of systematic theoretical,numerical,and observational research.In this study,a double nesting numerical model was constructed and validated from the Atlantic Ocean to the Gulf of Guinea based on simulating waves nearshore(SWAN)to explore the swell characteristics and source tracing in the Gulf of Guinea in winter and summer seasons from 2020 to 2021.Simulation results reveal that swells are stronger and deflect more to the west in winter than summer,even though they dominate in both seasons in the Gulf of Guinea in the S-SW directional range.Simulated two-dimensional(2D)wave spectral patterns not only clarify wave composition,variation,and propagation properties from the central South Atlantic Ocean to the Gulf of Guinea,but also distinguish swell strength and directional range in winter and summer.The NW wind events induce swells which spread toward the SSE-ESE direction from the North Atlantic Ocean,big wind source generates sustained and stable S-SW swells from the South Atlantic Ocean,and corresponding swell-influenced areas are discussed.The strongest swell event in the Gulf of Guinea during the simulation was used as a case study to trace its source.A strong clockwise wind vortex within the Roaring Forties induced these large swells in the Gulf of Guinea approximately 5.5 days later,and swell propagation formed a regular isoline of peak period distribution from the South Atlantic Ocean to the Gulf of Guinea in the SSW-SW direction.
文摘Direct conversion of syngas to light olefins(STO)on bifunctional catalysts has garnered significant attention,yet a comprehensive understanding of the reaction pathway and reaction kinetics remains elusive.Herein,we theoretically addressed the kinetics of the direct STO reaction on typical ZnAl_(2)O_(4)/zeolite catalysts by establishing a complete reaction network,consisting of methanol synthesis and conversion,water gas shift(WGS)reaction,olefin hydrogenation,and other relevant steps.The WGS reaction occurs very readily on ZnAl_(2)O_(4) surface whereas which is less active towards alkane formation via olefin hydrogenation,and the latter can be attributed to the characteristics of the H_(2) heterolytic activation and the weak polarity of olefins.The driving effect of zeolite component towards CO conversion was demonstrated by microkinetic simulations,which is sensitive to reaction conditions like space velocity and reaction temperature.Under a fixed ratio of active sites between oxide and zeolite components,the concept of the“impossible trinity”of high CO conversion,high olefin selectivity,and high space velocity can thus be manifested.This work thus provides a comprehensive kinetic picture on the direct STO conversion,offering valuable insights for the design of each component of bifunctional catalysts and the optimization of reaction conditions.
基金the National Key Research and Development Program of China(Grant No.2022YFE0106500)the Youth Innovation Promotion Association of the Chinese Academy of Sciences(Grant No.2022076)+1 种基金the National Key Scientific and Technological Infrastructure project“Earth System Numerical Simulation Facility”(EarthLab2023-EL-ZD-00012)。
文摘The atmospheric carbon dioxide(CO_(2))concentration has been increasing rapidly since the Industrial Revolution,which has led to unequivocal global warming and crucial environmental change.It is extremely important to investigate the interactions among atmospheric CO_(2),the physical climate system,and the carbon cycle of the underlying surface for a better understanding of the Earth system.Earth system models are widely used to investigate these interactions via coupled carbon-climate simulations.The Chinese Academy of Sciences Earth System Model version 2(CAS-ESM2.0)has successfully fixed a two-way coupling of atmospheric CO_(2)with the climate and carbon cycle on land and in the ocean.Using CAS-ESM2.0,we conducted a coupled carbon-climate simulation by following the CMIP6 proposal of a historical emissions-driven experiment.This paper examines the modeled CO_(2)by comparison with observed CO_(2)at the sites of Mauna Loa and Barrow,and the Greenhouse Gases Observing Satellite(GOSAT)CO_(2)product.The results showed that CAS-ESM2.0 agrees very well with observations in reproducing the increasing trend of annual CO_(2)during the period 1850-2014,and in capturing the seasonal cycle of CO_(2)at the two baseline sites,as well as over northern high latitudes.These agreements illustrate a good ability of CAS-ESM2.0 in simulating carbon-climate interactions,even though uncertainties remain in the processes involved.This paper reports an important stage of the development of CAS-ESM with the coupling of carbon and climate,which will provide significant scientific support for climate research and China’s goal of carbon neutrality.
基金funded by CNOOC Production Research Project(CCL2022SZPS0076).
文摘Asphaltene deposition is a significant problem during gas injection processes,as it can block the porous medium,the wellbore,and the involved facilities,significantly impacting reservoir productivity and ultimate oil recovery.Only a few studies have investigated the numerical modeling of this potential effect in porous media.This study focuses on asphaltene deposition due to natural gas and CO_(2) injection.Predictions of the effect of gas injection on asphaltene deposition behavior have been made using a 3D numerical simulation model.The results indicate that the injection of natural gas exacerbates asphaltene deposition,leading to a significant reduction in permeability near the injection well and throughout the reservoir.This reduction in permeability strongly affects the ability of gas toflow through the reservoir,resulting in an improvement of the displacement front.The displacement effi-ciency of the injection gas process increases by up to 1.40%when gas is injected at 5500 psi,compared to the scenario where the asphaltene model is not considered.CO_(2) injection leads to a miscible process with crude oil,extracting light and intermediate components,which intensifies asphaltene precipitation and increases the viscosity of the remaining crude oil,ultimately reducing the recovery rate.
基金The project supported by National Natural Science Foundation of China(No.51991364,51974347)the Major Scientific and Technological Projects of CNPC under Grant ZD2019-184-002。
文摘Gravity assistance is a critical factor influencing CO_(2)-Oil mixing and miscible flow during EOR and CO_(2)geological storage.Based on the Navier-Stokes equation,component mass conservation equation,and fluid property-composition relationship,a mathematical model for pore-scale CO_(2) injection in oilsaturated porous media was developed in this study.The model can reflect the effects of gravity assistance,component diffusion,fluid density variation,and velocity change on EOR and CO_(2) storage.For nonhomogeneous porous media,the gravity influence and large density difference help to minimize the velocity difference between the main flow path and the surrounding area,thus improving the oil recovery and CO_(2) storage.Large CO_(2) injection angles and oil-CO_(2) density differences can increase the oil recovery by 22.6% and 4.2%,respectively,and increase CO_(2) storage by 37.9% and 4.7%,respectively.Component diffusion facilitates the transportation of the oil components from the low-velocity region to the main flow path,thereby reducing the oil/CO_(2) concentration difference within the porous media.Component diffusion can increase oil recovery and CO_(2) storage by 5.7% and 6.9%,respectively.In addition,combined with the component diffusion,a low CO_(2) injection rate creates a more uniform spatial distribution of the oil/CO_(2) component,resulting in increases of 9.5% oil recovery and 15.7% CO_(2) storage,respectively.This study provides theoretical support for improving the geological CO_(2) storage and EOR processes.
基金the National Natural Science Foundation of China(Grant Nos.U23A20565,52301194,and 52101178)the Shanghai Science and Technology Commission(Grant No.22511100400)+1 种基金the startup funding from Shanghai Jiao Tong University(Grant No.WH220405009)Innovation Program of Shanghai Municipal Education Commission(Grant No.2023ZKZD15)for providing funding support for this research。
文摘Radiative cooling materials have gained prominence as a zero-energy solution for mitigating global warming.However,a comprehensive understanding of the atomic-scale optical properties and macroscopic optical performance of radiative cooling materials remains elusive,limiting insight into the underlying physics of their optical response and cooling efficacy.La_(2)O_(3)and HfO_(2),which represent rare earth and third/fourth subgroup inorganic oxides,respectively,show promise for radiative cooling applications.In this study,we used multiscale simulations to investigate the optical properties of La_(2)O_(3)and HfO_(2)across a broad spectrum.First-principles calculations revealed their dielectric functions and intrinsic refractive indices,and the results indicated that the slightly smaller bandgap of La_(2)O_(3)compared to HfO_(2)induces a higher refractive index in the solar band.Additionally,three-phonon scattering was found to provide more accurate infrared optical properties than two-phonon scattering,which enhanced the emissivity in the sky window.Monte Carlo simulations were also used to determine the macroscopic optical properties of La_(2)O_(3)and HfO_(2)coatings.Based on the simulated results,we identified that the particle size and particle volume fraction play a dominant role in the optical properties.Our findings underscore the potential of La_(2)O_(3)and HfO_(2)nanocomposites for environment-friendly cooling and offer a new approach for high-throughput screening of optical materials through multiscale simulations.
基金financially supported by the National Key R&D Program of China (Nos.2020YFB1505500 and 2020YFB1505503)。
文摘The perfluorosulfonic acid(PFSA) membrane doped with two-dimensional conductive filler Ti_(3)C_(2)T_(x) is a fuel cell proton exchange membrane with high application potential. Experimental studies showed that the proton conductivity of Nafion/Ti_(3)C_(2)T_(x) composite membrane is improved significantly compared with that in pure Nafion. However, the microscopic mechanism of doping on the enhancement of membrane performance is remain unclear now. In this work, molecular dynamics simulation was used to investigate the microscopic morphology and proton transport behaviors of Nafion/Ti_(3)C_(2)T_(x) composite membrane at the molecular level. The results shown that there were significant differences about the diffusion kinetics of water molecules and hydroxium ions in Nafion/Ti_(3)C_(2)T_(x) at low and high hydration levels in the nanoscale region.With the increase of water content, Ti_(3)C_(2)T_(x) in membrane was gradually surrounded by ambient water molecules to form a hydration layer, and forming a relatively continuous proton transport channel between Nafion polymer and Ti_(3)C_(2)T_(x) monomer. The continuous proton transport channel could increase the number of binding sites of proton and thus achieving high proton conductivity and high mobility of water molecules at higher hydration level. The current work can provide a theoretical guidance for designing new type of Nafion composite membranes.
