Size reduction of the gas turbines(GT)by reducing the inlet S-shaped diffuser length increases the powerto-weight ratio.It improves the techno-economic features of the GT by lesser fuel consumption.However,this Length...Size reduction of the gas turbines(GT)by reducing the inlet S-shaped diffuser length increases the powerto-weight ratio.It improves the techno-economic features of the GT by lesser fuel consumption.However,this Length reduction of a bare S-shaped diffuser to an aggressive S-shaped diffuser would risk flow separation and performance reduction of the diffuser and the air intake of the GT.The objective of this research is to propose and assess fitted energy promoters(EPs)to enhance the S-shaped diffuser performance by controlling and modifying the flow in the high bending zone of the diffuser.After experimental assessment,the work has been extended to cover more cases by numerical investigations on bare,bare aggressive,and aggressive with energy promoters S-shaped diffusers.Three types of EPs,namely co-rotating low-profile,co-rotating streamline sheet,and trapezoidal submerged EPs were tested with various combinations over a range of Reynolds numbers from 40,000 to 75,000.The respective S-shaped diffusers were simulated by computational fluid dynamics(CFD)using ANSYS software adopting a steady,3D,standard k-εturbulence model to acquire the details of the flow structure,which cannot be visualized in the experiment.The diffuser performance has been evaluated by the performance indicators of static pressure recovery coefficient,total pressure loss coefficient,and distortion coefficient(DC(45°)).The enhancements in the static pressure recovery of the S-shaped aggressive diffuser with energy promoters are 19.5%,22.2%,and 24.5%with EPs at planes 3,4 and 5,respectively,compared to the aggressive bare diffuser.In addition,the installation of the EPs resulted in a DC(45°)reduction at the outlet plane of the diffuser of about 43%at Re=40,000.The enhancements in the performance parameters confirm that aggravating the internal flow eliminates the flow separation and enhances the GT intake efficiency.展开更多
The thermocline energy storage tank(TEST)serves as a crucial component in thermal energy storage systems,utilizing the working fluid that enters through a diffuser to store and harness energy.However,the conventional ...The thermocline energy storage tank(TEST)serves as a crucial component in thermal energy storage systems,utilizing the working fluid that enters through a diffuser to store and harness energy.However,the conventional double-plate radial diffuser is ill-suited for a single-medium TEST’s full tank storage due to its unidirectional fluid inflow.There has been a notable lack of optimization analysis of diffusers.Two innovative tubular diffuser designs with reduced cross-sectional areas have been introduced:the annular-arranged diffuser(AAD)and the cross-arranged diffuser(CAD).To elucidate the impact of diffuser designs on energy storage efficiency,a 3D transient computational fluid dynamics(CFD)model was established to simulate a thermocline formation under two diffuser types.The model was validated against experimental data.Results showed that the thermocline of AAD was 11.39%thinner than that of a traditional double-plate diffuser.In the process of charging and discharging,the time-varying thermocline and factors influencing thermocline thickness were analyzed.Results indicate that in the mixed dominant region,increased turbulent kinetic energy correlates with reduced thermocline thickness.Notably,the AAD’s stable thermocline was 4.23%and 5.41%thinner than the CAD’s during charging and discharging,respectively,making the AAD preferable for engineering applications.The effects of tube diameter and orifice opening angle on temperature stratification performance were also examined.The findings suggest that an inclined impact jet and large-diameter tubes are more conducive to temperature stratification.Moreover,an orifice diameter optimization method was developed,which can decrease the thermocline by 6.78%.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 combination of dual-main-phase(DMP)(Nd,Ce)-Fe-B magnets and grain boundary diffusion process(GBDP)is currently a research topic for obtaining high-cost performance materials in rare earth permanent magnet fields.T...The combination of dual-main-phase(DMP)(Nd,Ce)-Fe-B magnets and grain boundary diffusion process(GBDP)is currently a research topic for obtaining high-cost performance materials in rare earth permanent magnet fields.The novel structural features of GBDP(Nd,Ce)-Fe-B magnets give a version of different domain reversal processes from those of non-diffused magnets.In this work,the in-situ magnetic domain evolution of the DMP magnets was observed at elevated temperatures,and the temperature demagnetization and coercivity mechanism of the GBDP dual-main-phase(Nd,Ce)-Fe-B magnets are discussed.The results show that the shell composition of different types of grains in DMP magnets is similar,while the magnetic microstructure results indicate the Ce-rich grains tend to demagnetize first.Dy-rich shell with a high anisotropic field caused by GBDP leads to an increase in the nucleation field,which enhances the coercivity.It is found that much more grains exhibit single domain characteristics in the remanent state for GBDP dual-main-phase(Nd,Ce)-Fe-B magnets.In addition,the grains that undergo demagnetization first are Ce-rich or Nd-rich grains,which is different from that of non-diffused magnets.These results were not found in previous studies but can be intuitively characterized from the perspective of magnetic domains in this work,providing a new perspective and understanding of the performance improvement of magnetic materials.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
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
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
Background:The prognostic significance of the chemokine receptor CCR7 in diffuse large B-cell lymphoma(DLBCL)has been reported previously.However,the detailed mechanisms of CCR7 in DLBCL,particularly regarding its int...Background:The prognostic significance of the chemokine receptor CCR7 in diffuse large B-cell lymphoma(DLBCL)has been reported previously.However,the detailed mechanisms of CCR7 in DLBCL,particularly regarding its interaction with lenalidomide treatment,are not fully understood.Methods:Our study utilized bioinformatics approaches to identify hub genes in SU-DHL-2 cell lines treated with lenalidomide compared to control groups.Immunohistochemical data and clinical information from 122 patients with DLBCL were analyzed to assess the correlation of CCR7 and p-ERK1/2 expression with the prognosis of DLBCL.Furthermore,in vitro and in vivo experiments were conducted to clarify the role of CCR7 in the response of DLBCL to lenalidomide treatment.Results:Our bioinformatics analysis pinpointed CCR7 as a hub gene in the context of lenalidomide treatment in DLBCL.Notably,31.14%and 36.0%(44/122)of DLBCL cases showed positive expression for CCR7 and ERK1/2 respectively,establishing them as independent prognostic factors for adverse outcomes in DLBCL via multivariate Cox regression analysis.Additionally,our studies demonstrated that the external application of the protein CCL21 promoted proliferation,migration,invasion,and activation of the ERK1/2 pathway in SU-DHL-2 and OCI-LY3 cell lines with high levels of CCR7 expression.This effect was mitigated by CCR7 silencing through siRNA,application of ERK inhibitors,or lenalidomide treatment.In vivo experiments reinforced the efficacy of lenalidomide,significantly reducing tumor growth rate,tumor mass,serum total LDH levels,and expression of CCR7 and p-ERK1/2 in a SUDHL-2 xenograft model in nude mice(p<0.05).Conclusion:Our study clarifies the potential role of the CCL21/CCR7/ERK1/2 axis in the therapeutic effects of lenalidomide in DLBCL treatment.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
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
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
文摘Size reduction of the gas turbines(GT)by reducing the inlet S-shaped diffuser length increases the powerto-weight ratio.It improves the techno-economic features of the GT by lesser fuel consumption.However,this Length reduction of a bare S-shaped diffuser to an aggressive S-shaped diffuser would risk flow separation and performance reduction of the diffuser and the air intake of the GT.The objective of this research is to propose and assess fitted energy promoters(EPs)to enhance the S-shaped diffuser performance by controlling and modifying the flow in the high bending zone of the diffuser.After experimental assessment,the work has been extended to cover more cases by numerical investigations on bare,bare aggressive,and aggressive with energy promoters S-shaped diffusers.Three types of EPs,namely co-rotating low-profile,co-rotating streamline sheet,and trapezoidal submerged EPs were tested with various combinations over a range of Reynolds numbers from 40,000 to 75,000.The respective S-shaped diffusers were simulated by computational fluid dynamics(CFD)using ANSYS software adopting a steady,3D,standard k-εturbulence model to acquire the details of the flow structure,which cannot be visualized in the experiment.The diffuser performance has been evaluated by the performance indicators of static pressure recovery coefficient,total pressure loss coefficient,and distortion coefficient(DC(45°)).The enhancements in the static pressure recovery of the S-shaped aggressive diffuser with energy promoters are 19.5%,22.2%,and 24.5%with EPs at planes 3,4 and 5,respectively,compared to the aggressive bare diffuser.In addition,the installation of the EPs resulted in a DC(45°)reduction at the outlet plane of the diffuser of about 43%at Re=40,000.The enhancements in the performance parameters confirm that aggravating the internal flow eliminates the flow separation and enhances the GT intake efficiency.
基金supported by the National Natural Science Foundation of China(No.52375274)the Zhejiang Provincial Natural Science Foundation of China(No.LD21E050003)+1 种基金the Key R&D Program of Zhejiang Province(No.2023C01229)the Central Government Fund for Regional Science and Technology Development of China(No.2023ZY1033).
文摘The thermocline energy storage tank(TEST)serves as a crucial component in thermal energy storage systems,utilizing the working fluid that enters through a diffuser to store and harness energy.However,the conventional double-plate radial diffuser is ill-suited for a single-medium TEST’s full tank storage due to its unidirectional fluid inflow.There has been a notable lack of optimization analysis of diffusers.Two innovative tubular diffuser designs with reduced cross-sectional areas have been introduced:the annular-arranged diffuser(AAD)and the cross-arranged diffuser(CAD).To elucidate the impact of diffuser designs on energy storage efficiency,a 3D transient computational fluid dynamics(CFD)model was established to simulate a thermocline formation under two diffuser types.The model was validated against experimental data.Results showed that the thermocline of AAD was 11.39%thinner than that of a traditional double-plate diffuser.In the process of charging and discharging,the time-varying thermocline and factors influencing thermocline thickness were analyzed.Results indicate that in the mixed dominant region,increased turbulent kinetic energy correlates with reduced thermocline thickness.Notably,the AAD’s stable thermocline was 4.23%and 5.41%thinner than the CAD’s during charging and discharging,respectively,making the AAD preferable for engineering applications.The effects of tube diameter and orifice opening angle on temperature stratification performance were also examined.The findings suggest that an inclined impact jet and large-diameter tubes are more conducive to temperature stratification.Moreover,an orifice diameter optimization method was developed,which can decrease the thermocline by 6.78%.
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 Key Research and Development Program of China(Nos.2021YFB3503003,2021YFB3503100,and 2022YFB3505401).
文摘The combination of dual-main-phase(DMP)(Nd,Ce)-Fe-B magnets and grain boundary diffusion process(GBDP)is currently a research topic for obtaining high-cost performance materials in rare earth permanent magnet fields.The novel structural features of GBDP(Nd,Ce)-Fe-B magnets give a version of different domain reversal processes from those of non-diffused magnets.In this work,the in-situ magnetic domain evolution of the DMP magnets was observed at elevated temperatures,and the temperature demagnetization and coercivity mechanism of the GBDP dual-main-phase(Nd,Ce)-Fe-B magnets are discussed.The results show that the shell composition of different types of grains in DMP magnets is similar,while the magnetic microstructure results indicate the Ce-rich grains tend to demagnetize first.Dy-rich shell with a high anisotropic field caused by GBDP leads to an increase in the nucleation field,which enhances the coercivity.It is found that much more grains exhibit single domain characteristics in the remanent state for GBDP dual-main-phase(Nd,Ce)-Fe-B magnets.In addition,the grains that undergo demagnetization first are Ce-rich or Nd-rich grains,which is different from that of non-diffused magnets.These results were not found in previous studies but can be intuitively characterized from the perspective of magnetic domains in this work,providing a new perspective and understanding of the performance improvement of magnetic materials.
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.
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supported by the Key Research and Development Program of Science and Technology Department of Guizhou Province(No.20204Y147).
文摘Background:The prognostic significance of the chemokine receptor CCR7 in diffuse large B-cell lymphoma(DLBCL)has been reported previously.However,the detailed mechanisms of CCR7 in DLBCL,particularly regarding its interaction with lenalidomide treatment,are not fully understood.Methods:Our study utilized bioinformatics approaches to identify hub genes in SU-DHL-2 cell lines treated with lenalidomide compared to control groups.Immunohistochemical data and clinical information from 122 patients with DLBCL were analyzed to assess the correlation of CCR7 and p-ERK1/2 expression with the prognosis of DLBCL.Furthermore,in vitro and in vivo experiments were conducted to clarify the role of CCR7 in the response of DLBCL to lenalidomide treatment.Results:Our bioinformatics analysis pinpointed CCR7 as a hub gene in the context of lenalidomide treatment in DLBCL.Notably,31.14%and 36.0%(44/122)of DLBCL cases showed positive expression for CCR7 and ERK1/2 respectively,establishing them as independent prognostic factors for adverse outcomes in DLBCL via multivariate Cox regression analysis.Additionally,our studies demonstrated that the external application of the protein CCL21 promoted proliferation,migration,invasion,and activation of the ERK1/2 pathway in SU-DHL-2 and OCI-LY3 cell lines with high levels of CCR7 expression.This effect was mitigated by CCR7 silencing through siRNA,application of ERK inhibitors,or lenalidomide treatment.In vivo experiments reinforced the efficacy of lenalidomide,significantly reducing tumor growth rate,tumor mass,serum total LDH levels,and expression of CCR7 and p-ERK1/2 in a SUDHL-2 xenograft model in nude mice(p<0.05).Conclusion:Our study clarifies the potential role of the CCL21/CCR7/ERK1/2 axis in the therapeutic effects of lenalidomide in DLBCL treatment.
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.
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 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.
