The dynamics of phase separation in H–He binary systems within gas giants such as Jupiter and Saturn exhibit remarkable complexity, yet lack systematic investigation. Through large-scale machine-learning-accelerated ...The dynamics of phase separation in H–He binary systems within gas giants such as Jupiter and Saturn exhibit remarkable complexity, yet lack systematic investigation. Through large-scale machine-learning-accelerated molecular dynamics simulations spanning broad temperature-pressure-composition(2000–10000 K, 1–7 Mbar,pure H to pure He) regimes, we systematically determine self and mutual diffusion coefficients in H–He systems and establish a six-dimensional framework correlating temperature, pressure, helium abundance, phase separation degree, diffusion coefficients, and anisotropy. Key findings reveal that hydrogen exhibits active directional migration with pronounced diffusion anisotropy, whereas helium passively aggregates in response. While the conventional mixing rule underestimates mutual diffusion coefficients by neglecting velocity cross-correlations,the assumption of an ideal thermodynamic factor(Q = 1) overestimates them due to unaccounted non-ideal thermodynamic effects—both particularly pronounced in strongly phase-separated regimes. Notably, hydrogen's dual role, anisotropic diffusion and bond stabilization via helium doping, modulates demixing kinetics. Large-scale simulations(216,000 atoms) propose novel phase-separation paradigms, such as “hydrogen bubble/wisp” formation, challenging the classical “helium rain” scenario, striving to bridge atomic-scale dynamics to planetary-scale phase evolution.展开更多
A medical image encryption is proposed based on the Fisher-Yates scrambling,filter diffusion and S-box substitution.First,chaotic sequence associated with the plaintext is generated by logistic-sine-cosine system,whic...A medical image encryption is proposed based on the Fisher-Yates scrambling,filter diffusion and S-box substitution.First,chaotic sequence associated with the plaintext is generated by logistic-sine-cosine system,which is used for the scrambling,substitution and diffusion processes.The three-dimensional Fisher-Yates scrambling,S-box substitution and diffusion are employed for the first round of encryption.The chaotic sequence is adopted for secondary encryption to scramble the ciphertext obtained in the first round.Then,three-dimensional filter is applied to diffusion for further useful information hiding.The key to the algorithm is generated by the combination of hash value of plaintext image and the input parameters.It improves resisting ability of plaintext attacks.The security analysis shows that the algorithm is effective and efficient.It can resist common attacks.In addition,the good diffusion effect shows that the scheme can solve the differential attacks encountered in the transmission of medical images and has positive implications for future research.展开更多
The interdiffusion coefficients in Al_(0.2)CoCrFeNi,CoCrCu_(0.2)FeNi,and CoCrFeMn_(0.2)Ni high-entropy alloys were efficiently determined by combining diffusion couple experiments and high-throughput determination of ...The interdiffusion coefficients in Al_(0.2)CoCrFeNi,CoCrCu_(0.2)FeNi,and CoCrFeMn_(0.2)Ni high-entropy alloys were efficiently determined by combining diffusion couple experiments and high-throughput determination of interdiffusion coefficients(HitDIC)software at 1273−1373 K.The results show that the addition of Al,Cu,and Mn to CoCrFeNi high-entropy alloys promotes the diffusion of Co,Cr,and Fe atoms.The comparison of tracer diffusion coefficients indicates that there is no sluggish diffusion in tracer diffusion on the thermodynamic temperature scale for the present Al_(0.2)CoCrFeNi,CoCrCu_(0.2)FeNi,and CoCrFeMn_(0.2)Ni high-entropy alloys.The linear relationship between diffusion entropy and activation energy reveals that the diffusion process of atoms is unaffected by an increase in the number of components as long as the crystal structure remains unchanged.展开更多
The application of generative artificial intelligence(AI)is bringing about notable changes in anime creation.This paper surveys recent advancements and applications of diffusion and language models in anime generation...The application of generative artificial intelligence(AI)is bringing about notable changes in anime creation.This paper surveys recent advancements and applications of diffusion and language models in anime generation,focusing on their demonstrated potential to enhance production efficiency through automation and personalization.Despite these benefits,it is crucial to acknowledge the substantial initial computational investments required for training and deploying these models.We conduct an in-depth survey of cutting-edge generative AI technologies,encompassing models such as Stable Diffusion and GPT,and appraise pivotal large-scale datasets alongside quantifiable evaluation metrics.Review of the surveyed literature indicates the achievement of considerable maturity in the capacity of AI models to synthesize high-quality,aesthetically compelling anime visual images from textual prompts,alongside discernible progress in the generation of coherent narratives.However,achieving perfect long-form consistency,mitigating artifacts like flickering in video sequences,and enabling fine-grained artistic control remain critical ongoing challenges.Building upon these advancements,research efforts have increasingly pivoted towards the synthesis of higher-dimensional content,such as video and three-dimensional assets,with recent studies demonstrating significant progress in this burgeoning field.Nevertheless,formidable challenges endure amidst these advancements.Foremost among these are the substantial computational exigencies requisite for training and deploying these sophisticated models,particularly pronounced in the realm of high-dimensional generation such as video synthesis.Additional persistent hurdles include maintaining spatial-temporal consistency across complex scenes and mitigating ethical considerations surrounding bias and the preservation of human creative autonomy.This research underscores the transformative potential and inherent complexities of AI-driven synergy within the creative industries.We posit that future research should be dedicated to the synergistic fusion of diffusion and autoregressive models,the integration of multimodal inputs,and the balanced consideration of ethical implications,particularly regarding bias and the preservation of human creative autonomy,thereby establishing a robust foundation for the advancement of anime creation and the broader landscape of AI-driven content generation.展开更多
Missing values in radionuclide diffusion datasets can undermine the predictive accuracy and robustness of the machine learning(ML)models.In this study,regression-based missing data imputation method using a light grad...Missing values in radionuclide diffusion datasets can undermine the predictive accuracy and robustness of the machine learning(ML)models.In this study,regression-based missing data imputation method using a light gradient boosting machine(LGBM)algorithm was employed to impute more than 60%of the missing data,establishing a radionuclide diffusion dataset containing 16 input features and 813 instances.The effective diffusion coefficient(D_(e))was predicted using ten ML models.The predictive accuracy of the ensemble meta-models,namely LGBM-extreme gradient boosting(XGB)and LGBM-categorical boosting(CatB),surpassed that of the other ML models,with R^(2)values of 0.94.The models were applied to predict the D_(e)values of EuEDTA^(−)and HCrO_(4)^(−)in saturated compacted bentonites at compactions ranging from 1200 to 1800 kg/m^(3),which were measured using a through-diffusion method.The generalization ability of the LGBM-XGB model surpassed that of LGB-CatB in predicting the D_(e)of HCrO_(4)^(−).Shapley additive explanations identified total porosity as the most significant influencing factor.Additionally,the partial dependence plot analysis technique yielded clearer results in the univariate correlation analysis.This study provides a regression imputation technique to refine radionuclide diffusion datasets,offering deeper insights into analyzing the diffusion mechanism of radionuclides and supporting the safety assessment of the geological disposal of high-level radioactive waste.展开更多
Accurately identifying building distribution from remote sensing images with complex background information is challenging.The emergence of diffusion models has prompted the innovative idea of employing the reverse de...Accurately identifying building distribution from remote sensing images with complex background information is challenging.The emergence of diffusion models has prompted the innovative idea of employing the reverse denoising process to distill building distribution from these complex backgrounds.Building on this concept,we propose a novel framework,building extraction diffusion model(BEDiff),which meticulously refines the extraction of building footprints from remote sensing images in a stepwise fashion.Our approach begins with the design of booster guidance,a mechanism that extracts structural and semantic features from remote sensing images to serve as priors,thereby providing targeted guidance for the diffusion process.Additionally,we introduce a cross-feature fusion module(CFM)that bridges the semantic gap between different types of features,facilitating the integration of the attributes extracted by booster guidance into the diffusion process more effectively.Our proposed BEDiff marks the first application of diffusion models to the task of building extraction.Empirical evidence from extensive experiments on the Beijing building dataset demonstrates the superior performance of BEDiff,affirming its effectiveness and potential for enhancing the accuracy of building extraction in complex urban landscapes.展开更多
In this study,DyF_(3)powder was sprayed onto the polar and side surfaces of the magnets to determine the anisotropic diffusion mechanism of Dy in the sintered Nd-Fe-B magnet.The coercivity and squareness of the magnet...In this study,DyF_(3)powder was sprayed onto the polar and side surfaces of the magnets to determine the anisotropic diffusion mechanism of Dy in the sintered Nd-Fe-B magnet.The coercivity and squareness of the magnet in which the diffusion of Dy is perpendicular to the c-axis(a-magnet)are lower than those of the magnet with the diffusion of Dy parallel to the c-axis(c-magnet).Compared with the c-magnet,the a-magnet has a longer Dy-enrichment region from the diffusion surface,where Dy is enriched in the 2:14:1 grain.By contrast,the Dy concentration in the grain boundaries beyond the Dy enrichment region is lower in the a-magnet.Moreover,the Dy shells beyond the Dy enrichment region in the a-magnet are distributed on the side surfaces of the 2:14:1 grains but not on the polar surfaces.Based on the micromagnetic simulation,the Dy shells on the polar surfaces of the grains are more effective in enhancing coercivity.According to first-principle calculations,Dy migrating through 001 into the Nd vacancy in the Nd_(2)Fe_(14)B crystal has a higher diffusion barrier,thus indicating that the lattice diffusion of Dy parallel to the c-axis is more difficult.展开更多
Rechargeable aqueous zinc-metal batteries (AZMBs) are promising candidates for large-scale energy storage systems due to their low cost and high safety.However,their performance and sustainability are significantly hi...Rechargeable aqueous zinc-metal batteries (AZMBs) are promising candidates for large-scale energy storage systems due to their low cost and high safety.However,their performance and sustainability are significantly hindered by the sluggish desolvation kinetics at the electrode/electrolyte interface and the corresponding hydrogen evolution reaction where active water molecules tightly participate in the Zn(H_(2)O)_(6)^(2+)solvation shell.Herein,learnt from self-generated solid electrolyte interphase (SEI) in anodes,the dielectric but ion-conductive zinc niobate nanoparticles artificial layer is constructed on metallic Zn surface (ZNB@Zn),acting as a rapid desolvation promotor.The zincophilic and dielectric-conductive properties of ZNB layer accelerate interfacial desolvation/diffusion and suppress surface corrosion or dendrite formation,achieving uniform Zn plating/stripping behavior,as confirmed by electronic/optical microscopies and interface spectroscopical measurements together with theoretical calculations.Consequently,the as-prepared ZNB@Zn electrode exhibits excellent cycling stability of over 2000 h and robust reversibility (99.54%) even under high current density and depth of discharge conditions.Meanwhile,the assembled ZNB@Zn-based full cell displays high capacity-retention rate of 80.21%after 3000 cycles at 5 A g^(-1)and outstanding rate performance up to 10 A g^(-1).The large-areal pouch cell is stabilized for hundreds of cycles,highlighting the bright prospects of the dielectric but ion-conductive layer in further application of AZMBs.展开更多
Despite extensive research on computational geomechanics and fluid dynamics,accurately simulating convection-diffusion(CD)processes in complex fractured systems remains a significant challenge.This study develops a 3D...Despite extensive research on computational geomechanics and fluid dynamics,accurately simulating convection-diffusion(CD)processes in complex fractured systems remains a significant challenge.This study develops a 3D numerical framework for modelling CD processes in fractured geological media.The framework integrates Darcy's law and Fick's law,considering flux interactions between the matrix and fractures.The meshing strategy generates high-quality grids even in scenarios involving intersecting fractures.Then,a unified numerical scheme for solving the CD system is proposed.The novelties of this work include:(1)The proposed framework enables effective simulation of 3D fractured media,including more complex fractured vuggy media;(2)The numerical method precisely discretizes the CD terms in governing equations;(3)A Non-Orthogonal Correction(NOC)method,combined with an adaptive time integration scheme,is proposed for eliminating errors induced by skewed grids;and(4)The effects of fracture patterns and heterogeneity on flow are thoroughly analysed.The proposed method is validated through benchmark tests,demonstrating the superiority of the NOC method compared to classical methods.Further analysis reveals the evolution characteristics of pressure and concentration,offering insights into the effects of fracture patterns and heterogeneity on flow and diffusion processes.展开更多
Recently,diffusion models have emerged as a promising paradigm for molecular design and optimization.However,most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geom-etries,with limited ...Recently,diffusion models have emerged as a promising paradigm for molecular design and optimization.However,most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geom-etries,with limited research on molecular sequence diffusion models.The International Union of Pure and Applied Chemistry(IUPAC)names are more akin to chemical natural language than the simplified molecular input line entry system(SMILES)for organic compounds.In this work,we apply an IUPAC-guided conditional diffusion model to facilitate molecular editing from chemical natural language to chemical language(SMILES)and explore whether the pre-trained generative performance of diffusion models can be transferred to chemical natural language.We propose DiffIUPAC,a controllable molecular editing diffusion model that converts IUPAC names to SMILES strings.Evaluation results demonstrate that our model out-performs existing methods and successfully captures the semantic rules of both chemical languages.Chemical space and scaffold analysis show that the model can generate similar compounds with diverse scaffolds within the specified constraints.Additionally,to illustrate the model’s applicability in drug design,we conducted case studies in functional group editing,analogue design and linker design.展开更多
The excellent irradiation resistance,high strength and plasticity exhibited by high-entropy alloys(HEAs)make it candidate for engin-eering applications.Diffusion bonding of Al_(0.3)CoCrFeNi single-phase HEAs was carri...The excellent irradiation resistance,high strength and plasticity exhibited by high-entropy alloys(HEAs)make it candidate for engin-eering applications.Diffusion bonding of Al_(0.3)CoCrFeNi single-phase HEAs was carried out using electric-assisted diffusion bonding(EADB),and the effect of bonding temperature on the evolution of the interfacial microstructure and the mechanical properties was investigated.The results indicate that as the bonding temperature increases,the pores at the interface gradually decrease in size and undergo closure.The electric current significantly promotes the pore closure mechanism dominated by plastic deformation at the diffusion interface and promotes the recrystallisation behavior at the interface,and the fracture mode changes from intergranular fracture at the interface to jagged fracture along the grains spanning the weld parent material.Due to the activation effect of EADB,higher-strength diffusion bonding of high-entropy alloys can be achieved at the same temperature compared with the conventional hot-pressure diffusion bonding(HPDB)process.展开更多
The grain boundary diffusion process(GBDP)has proven to be an effective method for enhancing the coercivity of sintered Nd-Fe-B magnets.However,the limited diffusion depth and thicker shell struc-ture have impeded the...The grain boundary diffusion process(GBDP)has proven to be an effective method for enhancing the coercivity of sintered Nd-Fe-B magnets.However,the limited diffusion depth and thicker shell struc-ture have impeded the further development of magnetic properties.Currently,the primary debates re-garding the mechanism of GBDP with Tb revolve around the dissolution-solidification mechanism and the atomic substitution mechanism.To clarify this mechanism,the microstructure evolution of sintered Nd-Fe-B magnets during the heating process of GBDP has been systematically studied by quenching at different tem peratures.In this study,it was found that the formation of TbFe_(2) phase is related to the dis-solution of _(2)Fe_(14)B grains during GBDP with Tb.The theory of mixing heat and phase separation further confirms that the Nd_(2)Fe_(14)B phase dissolves to form a mixed phase of Nd and TbFe_(2),which then solidifies into the(Nd,Tb)_(2)Fe_(14)B phase.Based on the discovery of the TbFe_(2) phase,the dissolution-solidification mechanism is considered the primary mechanism for GBDP.This is supported by the elemental content of the two typical core-shell structures observed.展开更多
This study aims to develop a chloride diffusion simulation method that considers the hydration microstructure and pore solution properties during the hydration of tricalcium silicate(C3S).The method combines the hydra...This study aims to develop a chloride diffusion simulation method that considers the hydration microstructure and pore solution properties during the hydration of tricalcium silicate(C3S).The method combines the hydration simulation,thermodynamic calculation,and finite element analysis to examine the effects of pore solution,including effect of electrochemical potential,effect of chemical activity,and effect of mechanical interactions between ions,on the chloride effective diffusion coefficient of hydrated C3S paste.The results indicate that the effect of electrochemical potential on chloride diffusion becomes stronger with increasing hydration age due to the increase in the content of hydrated calcium silicate;as the hydration age increases,the effect of chemical activity on chloride diffusion weakens when the number of diffusible elements decreases;the effect of mechanical interactions between ions on chloride diffusion decreases with the increase of hydration age.展开更多
We study the two-dimensional(2D)Cauchy problem of nonhomogeneous Boussinesq system for magnetohydrodynamics convection without heat diffusion in the whole plane.Based on delicate weighted estimates,we derive the globa...We study the two-dimensional(2D)Cauchy problem of nonhomogeneous Boussinesq system for magnetohydrodynamics convection without heat diffusion in the whole plane.Based on delicate weighted estimates,we derive the global existence and uniqueness of strong solutions.In particular,the initial data can be arbitrarily large and the initial density may contain vacuum states and even have compact support.展开更多
The transient liquid-phase(TLP)diffusion bonding of GH5188 with a BNi-5 interlayer was focused on.Parameters were chosen and optimized for GH5188 alloy according to the TLP joining mechanism.The microstructure evoluti...The transient liquid-phase(TLP)diffusion bonding of GH5188 with a BNi-5 interlayer was focused on.Parameters were chosen and optimized for GH5188 alloy according to the TLP joining mechanism.The microstructure evolution and mechanical properties of the joints were studied.Results show that the relatively complete isothermal solidification zone(ISZ)ensures a reliable connection of the base metal(BM).Within the temperature range of 1110–1190°C,higher bonding temperatures can widen ISZ and promote joint composition homogenization,thus improving mechanical properties.However,the increase in precipitated phase has an adverse effect on the mechanical properties of the joint.The maximum shear strength,reaching 482 MPa,is achieved at 1130°C,representing 84.6%of BM strength.Within the pressure range of 5–15 MPa,both precipitated phases in adiabatic solidification zone(ASZ)and voids generated by partial melting increase.On the contrary,their sizes decrease significantly under higher bonding pressure,resulting in an upward trend in alloy mechanical properties.The maximum shear strength of 490 MPa is attained at a bonding pressure of 15 MPa.The joint exhibits a typical mixed fracture pattern,with the small brittle M_(23)C_(6) phase and voids significantly impacting mechanical properties.Nano-indentation tests indicate that ASZ is a potential source of cracks.展开更多
基金supported by the National University of Defense Technology Research Fund Projectthe National Natural Science Foundation of China under Grant Nos. 12047561 and 12104507+1 种基金the NSAF under Grant No. U1830206the Science and Technology Innovation Program of Hunan Province under Grant No. 2021RC4026。
文摘The dynamics of phase separation in H–He binary systems within gas giants such as Jupiter and Saturn exhibit remarkable complexity, yet lack systematic investigation. Through large-scale machine-learning-accelerated molecular dynamics simulations spanning broad temperature-pressure-composition(2000–10000 K, 1–7 Mbar,pure H to pure He) regimes, we systematically determine self and mutual diffusion coefficients in H–He systems and establish a six-dimensional framework correlating temperature, pressure, helium abundance, phase separation degree, diffusion coefficients, and anisotropy. Key findings reveal that hydrogen exhibits active directional migration with pronounced diffusion anisotropy, whereas helium passively aggregates in response. While the conventional mixing rule underestimates mutual diffusion coefficients by neglecting velocity cross-correlations,the assumption of an ideal thermodynamic factor(Q = 1) overestimates them due to unaccounted non-ideal thermodynamic effects—both particularly pronounced in strongly phase-separated regimes. Notably, hydrogen's dual role, anisotropic diffusion and bond stabilization via helium doping, modulates demixing kinetics. Large-scale simulations(216,000 atoms) propose novel phase-separation paradigms, such as “hydrogen bubble/wisp” formation, challenging the classical “helium rain” scenario, striving to bridge atomic-scale dynamics to planetary-scale phase evolution.
文摘A medical image encryption is proposed based on the Fisher-Yates scrambling,filter diffusion and S-box substitution.First,chaotic sequence associated with the plaintext is generated by logistic-sine-cosine system,which is used for the scrambling,substitution and diffusion processes.The three-dimensional Fisher-Yates scrambling,S-box substitution and diffusion are employed for the first round of encryption.The chaotic sequence is adopted for secondary encryption to scramble the ciphertext obtained in the first round.Then,three-dimensional filter is applied to diffusion for further useful information hiding.The key to the algorithm is generated by the combination of hash value of plaintext image and the input parameters.It improves resisting ability of plaintext attacks.The security analysis shows that the algorithm is effective and efficient.It can resist common attacks.In addition,the good diffusion effect shows that the scheme can solve the differential attacks encountered in the transmission of medical images and has positive implications for future research.
基金supported by the National Natural Science Foundation of China(No.52374372)the Natural Science Foundation of the Jiangsu Higher Education Institutions of China(No.23KJB430042)+3 种基金the Jiangsu Province Large Scientific Instruments Open Sharing Autonomous Research Filing Project,China(No.TC2023A037)the Yangzhou City−Yangzhou University Cooperation Foundation,China(No.YZ2022183)High-end Talent Support Program of Yangzhou University,China,Qinglan Project of Yangzhou University,ChinaLvyangjinfeng Talent program of Yangzhou,China.
文摘The interdiffusion coefficients in Al_(0.2)CoCrFeNi,CoCrCu_(0.2)FeNi,and CoCrFeMn_(0.2)Ni high-entropy alloys were efficiently determined by combining diffusion couple experiments and high-throughput determination of interdiffusion coefficients(HitDIC)software at 1273−1373 K.The results show that the addition of Al,Cu,and Mn to CoCrFeNi high-entropy alloys promotes the diffusion of Co,Cr,and Fe atoms.The comparison of tracer diffusion coefficients indicates that there is no sluggish diffusion in tracer diffusion on the thermodynamic temperature scale for the present Al_(0.2)CoCrFeNi,CoCrCu_(0.2)FeNi,and CoCrFeMn_(0.2)Ni high-entropy alloys.The linear relationship between diffusion entropy and activation energy reveals that the diffusion process of atoms is unaffected by an increase in the number of components as long as the crystal structure remains unchanged.
基金supported by the National Natural Science Foundation of China(Grant No.62202210).
文摘The application of generative artificial intelligence(AI)is bringing about notable changes in anime creation.This paper surveys recent advancements and applications of diffusion and language models in anime generation,focusing on their demonstrated potential to enhance production efficiency through automation and personalization.Despite these benefits,it is crucial to acknowledge the substantial initial computational investments required for training and deploying these models.We conduct an in-depth survey of cutting-edge generative AI technologies,encompassing models such as Stable Diffusion and GPT,and appraise pivotal large-scale datasets alongside quantifiable evaluation metrics.Review of the surveyed literature indicates the achievement of considerable maturity in the capacity of AI models to synthesize high-quality,aesthetically compelling anime visual images from textual prompts,alongside discernible progress in the generation of coherent narratives.However,achieving perfect long-form consistency,mitigating artifacts like flickering in video sequences,and enabling fine-grained artistic control remain critical ongoing challenges.Building upon these advancements,research efforts have increasingly pivoted towards the synthesis of higher-dimensional content,such as video and three-dimensional assets,with recent studies demonstrating significant progress in this burgeoning field.Nevertheless,formidable challenges endure amidst these advancements.Foremost among these are the substantial computational exigencies requisite for training and deploying these sophisticated models,particularly pronounced in the realm of high-dimensional generation such as video synthesis.Additional persistent hurdles include maintaining spatial-temporal consistency across complex scenes and mitigating ethical considerations surrounding bias and the preservation of human creative autonomy.This research underscores the transformative potential and inherent complexities of AI-driven synergy within the creative industries.We posit that future research should be dedicated to the synergistic fusion of diffusion and autoregressive models,the integration of multimodal inputs,and the balanced consideration of ethical implications,particularly regarding bias and the preservation of human creative autonomy,thereby establishing a robust foundation for the advancement of anime creation and the broader landscape of AI-driven content generation.
基金supported by the National Natural Science Foundation of China(No.12475340 and 12375350)Special Branch project of South Taihu Lakethe Scientific Research Fund of Zhejiang Provincial Education Department(No.Y202456326).
文摘Missing values in radionuclide diffusion datasets can undermine the predictive accuracy and robustness of the machine learning(ML)models.In this study,regression-based missing data imputation method using a light gradient boosting machine(LGBM)algorithm was employed to impute more than 60%of the missing data,establishing a radionuclide diffusion dataset containing 16 input features and 813 instances.The effective diffusion coefficient(D_(e))was predicted using ten ML models.The predictive accuracy of the ensemble meta-models,namely LGBM-extreme gradient boosting(XGB)and LGBM-categorical boosting(CatB),surpassed that of the other ML models,with R^(2)values of 0.94.The models were applied to predict the D_(e)values of EuEDTA^(−)and HCrO_(4)^(−)in saturated compacted bentonites at compactions ranging from 1200 to 1800 kg/m^(3),which were measured using a through-diffusion method.The generalization ability of the LGBM-XGB model surpassed that of LGB-CatB in predicting the D_(e)of HCrO_(4)^(−).Shapley additive explanations identified total porosity as the most significant influencing factor.Additionally,the partial dependence plot analysis technique yielded clearer results in the univariate correlation analysis.This study provides a regression imputation technique to refine radionuclide diffusion datasets,offering deeper insights into analyzing the diffusion mechanism of radionuclides and supporting the safety assessment of the geological disposal of high-level radioactive waste.
基金supported by the National Natural Science Foundation of China(Nos.61906168,62202429 and 62272267)the Zhejiang Provincial Natural Science Foundation of China(No.LY23F020023)the Construction of Hubei Provincial Key Laboratory for Intelligent Visual Monitoring of Hydropower Projects(No.2022SDSJ01)。
文摘Accurately identifying building distribution from remote sensing images with complex background information is challenging.The emergence of diffusion models has prompted the innovative idea of employing the reverse denoising process to distill building distribution from these complex backgrounds.Building on this concept,we propose a novel framework,building extraction diffusion model(BEDiff),which meticulously refines the extraction of building footprints from remote sensing images in a stepwise fashion.Our approach begins with the design of booster guidance,a mechanism that extracts structural and semantic features from remote sensing images to serve as priors,thereby providing targeted guidance for the diffusion process.Additionally,we introduce a cross-feature fusion module(CFM)that bridges the semantic gap between different types of features,facilitating the integration of the attributes extracted by booster guidance into the diffusion process more effectively.Our proposed BEDiff marks the first application of diffusion models to the task of building extraction.Empirical evidence from extensive experiments on the Beijing building dataset demonstrates the superior performance of BEDiff,affirming its effectiveness and potential for enhancing the accuracy of building extraction in complex urban landscapes.
基金supported by the National Natural Science Foundation of China(52361033)National Key Research and Development Program(2022YFB3505400)+1 种基金the Main Discipline and Technology Leaders Training Plan of Jiangxi Province(2022BCJ23007)the Jiangxi Province Postgraduate Innovation Project(YC2022-S693)。
文摘In this study,DyF_(3)powder was sprayed onto the polar and side surfaces of the magnets to determine the anisotropic diffusion mechanism of Dy in the sintered Nd-Fe-B magnet.The coercivity and squareness of the magnet in which the diffusion of Dy is perpendicular to the c-axis(a-magnet)are lower than those of the magnet with the diffusion of Dy parallel to the c-axis(c-magnet).Compared with the c-magnet,the a-magnet has a longer Dy-enrichment region from the diffusion surface,where Dy is enriched in the 2:14:1 grain.By contrast,the Dy concentration in the grain boundaries beyond the Dy enrichment region is lower in the a-magnet.Moreover,the Dy shells beyond the Dy enrichment region in the a-magnet are distributed on the side surfaces of the 2:14:1 grains but not on the polar surfaces.Based on the micromagnetic simulation,the Dy shells on the polar surfaces of the grains are more effective in enhancing coercivity.According to first-principle calculations,Dy migrating through 001 into the Nd vacancy in the Nd_(2)Fe_(14)B crystal has a higher diffusion barrier,thus indicating that the lattice diffusion of Dy parallel to the c-axis is more difficult.
基金National Key R&D Program of China (2021YFA1201503)National Natural Science Foundation of China (21972164, 22279161, 12264038, 22309144)+4 种基金Natural Science Foundation of Jiangsu Province (BK. 20210130)China Postdoctoral Science Foundation (2023M733189)Jiangsu Double-Innovation PhD Program in 2022 (JSSCBS20221241)Senior Talents Fund of Jiangsu University (5501220014)fellowship funding provided by the Alexander von Humboldt Foundation。
文摘Rechargeable aqueous zinc-metal batteries (AZMBs) are promising candidates for large-scale energy storage systems due to their low cost and high safety.However,their performance and sustainability are significantly hindered by the sluggish desolvation kinetics at the electrode/electrolyte interface and the corresponding hydrogen evolution reaction where active water molecules tightly participate in the Zn(H_(2)O)_(6)^(2+)solvation shell.Herein,learnt from self-generated solid electrolyte interphase (SEI) in anodes,the dielectric but ion-conductive zinc niobate nanoparticles artificial layer is constructed on metallic Zn surface (ZNB@Zn),acting as a rapid desolvation promotor.The zincophilic and dielectric-conductive properties of ZNB layer accelerate interfacial desolvation/diffusion and suppress surface corrosion or dendrite formation,achieving uniform Zn plating/stripping behavior,as confirmed by electronic/optical microscopies and interface spectroscopical measurements together with theoretical calculations.Consequently,the as-prepared ZNB@Zn electrode exhibits excellent cycling stability of over 2000 h and robust reversibility (99.54%) even under high current density and depth of discharge conditions.Meanwhile,the assembled ZNB@Zn-based full cell displays high capacity-retention rate of 80.21%after 3000 cycles at 5 A g^(-1)and outstanding rate performance up to 10 A g^(-1).The large-areal pouch cell is stabilized for hundreds of cycles,highlighting the bright prospects of the dielectric but ion-conductive layer in further application of AZMBs.
基金financially supported by the National Natural Science Foundation of China(Grant Nos.51991392 and 42293355).
文摘Despite extensive research on computational geomechanics and fluid dynamics,accurately simulating convection-diffusion(CD)processes in complex fractured systems remains a significant challenge.This study develops a 3D numerical framework for modelling CD processes in fractured geological media.The framework integrates Darcy's law and Fick's law,considering flux interactions between the matrix and fractures.The meshing strategy generates high-quality grids even in scenarios involving intersecting fractures.Then,a unified numerical scheme for solving the CD system is proposed.The novelties of this work include:(1)The proposed framework enables effective simulation of 3D fractured media,including more complex fractured vuggy media;(2)The numerical method precisely discretizes the CD terms in governing equations;(3)A Non-Orthogonal Correction(NOC)method,combined with an adaptive time integration scheme,is proposed for eliminating errors induced by skewed grids;and(4)The effects of fracture patterns and heterogeneity on flow are thoroughly analysed.The proposed method is validated through benchmark tests,demonstrating the superiority of the NOC method compared to classical methods.Further analysis reveals the evolution characteristics of pressure and concentration,offering insights into the effects of fracture patterns and heterogeneity on flow and diffusion processes.
基金supported by the Yonsei University graduate school Department of Integrative Biotechnology.
文摘Recently,diffusion models have emerged as a promising paradigm for molecular design and optimization.However,most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geom-etries,with limited research on molecular sequence diffusion models.The International Union of Pure and Applied Chemistry(IUPAC)names are more akin to chemical natural language than the simplified molecular input line entry system(SMILES)for organic compounds.In this work,we apply an IUPAC-guided conditional diffusion model to facilitate molecular editing from chemical natural language to chemical language(SMILES)and explore whether the pre-trained generative performance of diffusion models can be transferred to chemical natural language.We propose DiffIUPAC,a controllable molecular editing diffusion model that converts IUPAC names to SMILES strings.Evaluation results demonstrate that our model out-performs existing methods and successfully captures the semantic rules of both chemical languages.Chemical space and scaffold analysis show that the model can generate similar compounds with diverse scaffolds within the specified constraints.Additionally,to illustrate the model’s applicability in drug design,we conducted case studies in functional group editing,analogue design and linker design.
基金support from National Natural Science Foundation of China(NSFC,Grant numbers U22A20185,U21A20128,52175302 and 52305353)Aeronautical Science Foundation(ASFC-20230036077001)Fundamental Research Funds for the Central Universities(2022FRFK060009,HIT.DZI1.2023012).
文摘The excellent irradiation resistance,high strength and plasticity exhibited by high-entropy alloys(HEAs)make it candidate for engin-eering applications.Diffusion bonding of Al_(0.3)CoCrFeNi single-phase HEAs was carried out using electric-assisted diffusion bonding(EADB),and the effect of bonding temperature on the evolution of the interfacial microstructure and the mechanical properties was investigated.The results indicate that as the bonding temperature increases,the pores at the interface gradually decrease in size and undergo closure.The electric current significantly promotes the pore closure mechanism dominated by plastic deformation at the diffusion interface and promotes the recrystallisation behavior at the interface,and the fracture mode changes from intergranular fracture at the interface to jagged fracture along the grains spanning the weld parent material.Due to the activation effect of EADB,higher-strength diffusion bonding of high-entropy alloys can be achieved at the same temperature compared with the conventional hot-pressure diffusion bonding(HPDB)process.
基金supported by the National Key Research and Development Program of China(2022YFB3505503)the National Natural Science Foundation of China(52201230)+2 种基金the Key R&D Program of Shandong Province(2022CXGC020307)the China Postdoctoral Science Foundation(2022M71204)the Beijing NOVA Program(Z211100002121092).
文摘The grain boundary diffusion process(GBDP)has proven to be an effective method for enhancing the coercivity of sintered Nd-Fe-B magnets.However,the limited diffusion depth and thicker shell struc-ture have impeded the further development of magnetic properties.Currently,the primary debates re-garding the mechanism of GBDP with Tb revolve around the dissolution-solidification mechanism and the atomic substitution mechanism.To clarify this mechanism,the microstructure evolution of sintered Nd-Fe-B magnets during the heating process of GBDP has been systematically studied by quenching at different tem peratures.In this study,it was found that the formation of TbFe_(2) phase is related to the dis-solution of _(2)Fe_(14)B grains during GBDP with Tb.The theory of mixing heat and phase separation further confirms that the Nd_(2)Fe_(14)B phase dissolves to form a mixed phase of Nd and TbFe_(2),which then solidifies into the(Nd,Tb)_(2)Fe_(14)B phase.Based on the discovery of the TbFe_(2) phase,the dissolution-solidification mechanism is considered the primary mechanism for GBDP.This is supported by the elemental content of the two typical core-shell structures observed.
基金Funded by the Natural Science Foundation of Jiangsu Province(No.BK20241529)China Postdoctoral Science Foundation(No.2024M750736)。
文摘This study aims to develop a chloride diffusion simulation method that considers the hydration microstructure and pore solution properties during the hydration of tricalcium silicate(C3S).The method combines the hydration simulation,thermodynamic calculation,and finite element analysis to examine the effects of pore solution,including effect of electrochemical potential,effect of chemical activity,and effect of mechanical interactions between ions,on the chloride effective diffusion coefficient of hydrated C3S paste.The results indicate that the effect of electrochemical potential on chloride diffusion becomes stronger with increasing hydration age due to the increase in the content of hydrated calcium silicate;as the hydration age increases,the effect of chemical activity on chloride diffusion weakens when the number of diffusible elements decreases;the effect of mechanical interactions between ions on chloride diffusion decreases with the increase of hydration age.
文摘We study the two-dimensional(2D)Cauchy problem of nonhomogeneous Boussinesq system for magnetohydrodynamics convection without heat diffusion in the whole plane.Based on delicate weighted estimates,we derive the global existence and uniqueness of strong solutions.In particular,the initial data can be arbitrarily large and the initial density may contain vacuum states and even have compact support.
基金National Natural Science Foundation of China(52075449,5197052086)。
文摘The transient liquid-phase(TLP)diffusion bonding of GH5188 with a BNi-5 interlayer was focused on.Parameters were chosen and optimized for GH5188 alloy according to the TLP joining mechanism.The microstructure evolution and mechanical properties of the joints were studied.Results show that the relatively complete isothermal solidification zone(ISZ)ensures a reliable connection of the base metal(BM).Within the temperature range of 1110–1190°C,higher bonding temperatures can widen ISZ and promote joint composition homogenization,thus improving mechanical properties.However,the increase in precipitated phase has an adverse effect on the mechanical properties of the joint.The maximum shear strength,reaching 482 MPa,is achieved at 1130°C,representing 84.6%of BM strength.Within the pressure range of 5–15 MPa,both precipitated phases in adiabatic solidification zone(ASZ)and voids generated by partial melting increase.On the contrary,their sizes decrease significantly under higher bonding pressure,resulting in an upward trend in alloy mechanical properties.The maximum shear strength of 490 MPa is attained at a bonding pressure of 15 MPa.The joint exhibits a typical mixed fracture pattern,with the small brittle M_(23)C_(6) phase and voids significantly impacting mechanical properties.Nano-indentation tests indicate that ASZ is a potential source of cracks.
