In recent years, numerous theoretical tandem mass spectrometry prediction methods have been proposed, yet a systematic study and evaluation of their theoretical accuracy limits have not been conducted. If the accuracy...In recent years, numerous theoretical tandem mass spectrometry prediction methods have been proposed, yet a systematic study and evaluation of their theoretical accuracy limits have not been conducted. If the accuracy of current methods approaches this limit, further exploration of new prediction techniques may become redundant. Conversely, a need for more precise prediction methods or models may be indicated. In this study, we have experimentally analyzed the limits of accuracy at different numbers of ions and parameters using repeated spectral pairs and integrating various similarity metrics. Results show significant achievements in accuracy for backbone ion methods with room for improvement. In contrast, full-spectrum prediction methods exhibit greater potential relative to the theoretical accuracy limit. Additionally, findings highlight the significant impact of normalized collision energy and instrument type on prediction accuracy, underscoring the importance of considering these factors in future theoretical tandem mass spectrometry predictions.展开更多
A theoretical prediction on forming limit diagram（FLD） of AZ31 magnesium alloy sheet was developed at warm temperatures based on the M-K theory. Two different yield criteria of von Mises and Hill＇48 were applied in...A theoretical prediction on forming limit diagram（FLD） of AZ31 magnesium alloy sheet was developed at warm temperatures based on the M-K theory. Two different yield criteria of von Mises and Hill＇48 were applied in this model. Mechanical properties of AZ31 magnesium alloy used in the prediction were obtained by uniaxial tensile tests and the Fields-Backofen equation was incorporated in the analysis. In addition, experimental FLDs of AZ31 were acquired by conducting rigid die swell test at different temperatures to verify the prediction. It is demonstrated from a comparison between the predicted and the experimental FLDs at 473 K and 523 K that the predicted results are influenced by the type of yield criterion used in the calculation, especially at lower temperatures. Furthermore, a better agreement between the predicted results and experimental data for AZ31 magnesium alloy sheet at warm temperatures was obtained when Hill＇48 yield criterion was applied.展开更多
Urban waste solids are now becoming one of the most crucial environmental problems. There are several different kinds of technologies normally used for waste solids disposal, among which landfill is more favorable in ...Urban waste solids are now becoming one of the most crucial environmental problems. There are several different kinds of technologies normally used for waste solids disposal, among which landfill is more favorable in China than others, especially for urban waste solids. Most of the design works up to now are based on a roughly estimation of the amount of urban waste solids without any theoretical support, which lead to a series problems. To meet the basic information requirements for the design work, the amount of the urban waste solids was predicted in this research by applying the gray theoretical model GM (1,1) through non linear differential equation simulation. The model parameters were estimated with the least square method (LSM) by running a certain MATALAB program, and the hypothesis test results show that the residual between the prediction value and the actual value approximately comply with the normal distribution N (0,0 21 2), and the probability of the residual within the range (-0 17, 0 19) is more than 95%, which indicate obviously that the model can be well used for the prediction of the amount of waste solids and those had been already testified by the latest two years data about the urban waste solids from Loudi City of China. With this model, the predicted amount of the waste solids produced in Loudi City in the next 30 years is 8049000 ton in total.展开更多
In this paper,an aluminum corrugated sandwich panel with triangular core under bending loads was investigated.Firstly,the equivalent material parameters of the triangular corrugated core layer,which could be considere...In this paper,an aluminum corrugated sandwich panel with triangular core under bending loads was investigated.Firstly,the equivalent material parameters of the triangular corrugated core layer,which could be considered as an orthotropic panel,were obtained by using Castigliano's theorem and equivalent homogeneous model.Secondly,contributions of the corrugated core layer and two face panels were both considered to compute the equivalent material parameters of the whole structure through the classical lamination theory,and these equivalent material parameters were compared with finite element analysis solutions.Then,based on the Mindlin orthotropic plate theory,this study obtain the closed-form solutions of the displacement for a corrugated sandwich panel under bending loads in specified boundary conditions,and parameters study and comparison by the finite element method were executed simultaneously.展开更多
In the present study,the modified Sverjensky-Molling equation,derived from a linear-free energy relationship,is used to predict the Gibbs free energies of formation of crystalline phases ofα-MOOH （with a goethite st...In the present study,the modified Sverjensky-Molling equation,derived from a linear-free energy relationship,is used to predict the Gibbs free energies of formation of crystalline phases ofα-MOOH （with a goethite structure）andα-M_2O_3（with a hematite structure）from the known thermodynamic properties of the corresponding aqueous trivalent cations（M^（3＋））.The modified equation is expressed asΔG_（f,M_VX）~0=a_（M_VX）ΔG_（0,M^（3＋））^（0）＋b_（M_VX）＋β_（M_VXγM^（3＋））,where the coefficients a_（M_VX）,b_（M_VX）,andβ_（M_VX） characterize a particular structural family of M_VX（M is a trivalent cation[M^（3＋）]and X represents the remainder of the composition of solid）;γ^（3＋）is the ionic radius of trivalent cations（M^（3＋））;ΔG_（f,M_VX）~0 is the standard Gibbs free energy of formation of M_vX;andΔG_（n,M^（3＋））~0 is the non-solvation energy of trivalent cations（M^（3＋））.By fitting the equation to the known experimental thermodynamic data,the coefficients for the goethite family（α-MOOH）are a_（M_VX）=0.8838,b_（M_VX）=-424.4431（kcal/mol）,andβ_（M_VX）=115（kcal/ mol.（？））,while the coefficients for the hematite family（α-M_2O_3）are a_（M_VX）=1.7468,b_（M_VX）=-814.9573（kcal/ mol）,andβ_（M_VX）=278（kcal/mol.（？））.The constrained relationship can be used to predict the standard Gibbs free energies of formation of crystalline phases and fictive phases（i.e.phases that are thermodynamically unstable and do not occur at standard conditions）within the isostructural families of goethite（α-MOOH）and hematite（α-M_2O_3）if the standard Gibbs free energies of formation of the trivalent cations are known.展开更多
In this work,the photovoltaic properties of BFBPD-PC61 BM system as a promising high-performance organic solar cell（OSC） were theoretically investigated by means of quantum chemistry and molecular dynamics calculati...In this work,the photovoltaic properties of BFBPD-PC61 BM system as a promising high-performance organic solar cell（OSC） were theoretically investigated by means of quantum chemistry and molecular dynamics calculations coupled with the incoherent charge-hopping model.Moreover,the hole carrier mobility of BFBPD thin-film was also estimated with the aid of an amorphous cell including 100 BFBPD molecules.Results revealed that the BFBPD-PC61 BM system possesses a middle-sized open-circuit voltage of 0.70 V,large short-circuit current density of 17.26 mA ·cm^-2,high fill factor of 0.846,and power conversion efficiency of 10%.With the Marcus model,in the BFBPD-PC61 BM interface,the exciton-dissociation rate,kdis,was predicted to be 2.684×10^13 s^-1,which is as 3-5 orders of magnitude large as the decay（radiative and non-radiative） one（10-8-10^10s^-1）,indicating a high exciton-dissociation efficiency of 100% in the BFBPD-PC61 BM interface.Furthermore,by the molecular dynamics simulation,the hole mobility of BFBPD thin-film was predicted to be as high as 1.265 × 10^-2 cm-2·V^-1·s^-1,which can be attributed to its dense packing in solid state.展开更多
Four isomers of the three-dimensionally connected bare boron cationic cluster B were investigated by using ab initio molecular orbital theory at the HF/6-31G level. The results show that the D5h symmetric isomer of B ...Four isomers of the three-dimensionally connected bare boron cationic cluster B were investigated by using ab initio molecular orbital theory at the HF/6-31G level. The results show that the D5h symmetric isomer of B is a possible isomer candidate of its stable geometries with closed structure.展开更多
This comparative review explores the dynamic and evolving landscape of artificial intelligence(AI)-powered innovations within high-tech research and development(R&D).It delves into both theoreticalmodels and pract...This comparative review explores the dynamic and evolving landscape of artificial intelligence(AI)-powered innovations within high-tech research and development(R&D).It delves into both theoreticalmodels and practical applications across a broad range of industries,including biotechnology,automotive,aerospace,and telecom-munications.By examining critical advancements in AI algorithms,machine learning,deep learning models,simulations,and predictive analytics,the review underscores the transformative role AI has played in advancing theoretical research and shaping cutting-edge technologies.The review integrates both qualitative and quantitative data derived from academic studies,industry reports,and real-world case studies to showcase the tangible impacts of AI on product innovation,process optimization,and strategic decision-making.Notably,it discusses the challenges of integrating AI within complex industrial systems,such as ethical concerns,technical limitations,and the need for regulatory oversight.The findings reveal a mixed landscape where AI has significantly accelerated R&D processes,reduced costs,and enabled more precise simulations and predictions,but also highlighted gaps in knowledge transfer,skills adaptation,and cross-industry standardization.By bridging the gap between AI theory and practice,the review offers insights into the effectiveness,successes,and obstacles faced by organizations as they implement AI-driven solutions.Concluding with a forward-looking perspective,the review identifies emerging trends,future challenges,and promising opportunities inAI-poweredR&D,such as the rise of autonomous systems,AI-driven drug discovery,and sustainable energy solutions.It offers a holistic understanding of how AI is shaping the future of technological innovation and provides actionable insights for researchers,engineers,and policymakers involved in high-tech Research and Development(R&D).展开更多
文摘In recent years, numerous theoretical tandem mass spectrometry prediction methods have been proposed, yet a systematic study and evaluation of their theoretical accuracy limits have not been conducted. If the accuracy of current methods approaches this limit, further exploration of new prediction techniques may become redundant. Conversely, a need for more precise prediction methods or models may be indicated. In this study, we have experimentally analyzed the limits of accuracy at different numbers of ions and parameters using repeated spectral pairs and integrating various similarity metrics. Results show significant achievements in accuracy for backbone ion methods with room for improvement. In contrast, full-spectrum prediction methods exhibit greater potential relative to the theoretical accuracy limit. Additionally, findings highlight the significant impact of normalized collision energy and instrument type on prediction accuracy, underscoring the importance of considering these factors in future theoretical tandem mass spectrometry predictions.
基金Project(51375328)supported by the National Natural Science Foundation of ChinaProject(20143009)supported by Graduates Innovation Project of Shanxi Province,ChinaProject(2015-036)supported by Shanxi Scholarship Council of China
文摘A theoretical prediction on forming limit diagram（FLD） of AZ31 magnesium alloy sheet was developed at warm temperatures based on the M-K theory. Two different yield criteria of von Mises and Hill＇48 were applied in this model. Mechanical properties of AZ31 magnesium alloy used in the prediction were obtained by uniaxial tensile tests and the Fields-Backofen equation was incorporated in the analysis. In addition, experimental FLDs of AZ31 were acquired by conducting rigid die swell test at different temperatures to verify the prediction. It is demonstrated from a comparison between the predicted and the experimental FLDs at 473 K and 523 K that the predicted results are influenced by the type of yield criterion used in the calculation, especially at lower temperatures. Furthermore, a better agreement between the predicted results and experimental data for AZ31 magnesium alloy sheet at warm temperatures was obtained when Hill＇48 yield criterion was applied.
文摘Urban waste solids are now becoming one of the most crucial environmental problems. There are several different kinds of technologies normally used for waste solids disposal, among which landfill is more favorable in China than others, especially for urban waste solids. Most of the design works up to now are based on a roughly estimation of the amount of urban waste solids without any theoretical support, which lead to a series problems. To meet the basic information requirements for the design work, the amount of the urban waste solids was predicted in this research by applying the gray theoretical model GM (1,1) through non linear differential equation simulation. The model parameters were estimated with the least square method (LSM) by running a certain MATALAB program, and the hypothesis test results show that the residual between the prediction value and the actual value approximately comply with the normal distribution N (0,0 21 2), and the probability of the residual within the range (-0 17, 0 19) is more than 95%, which indicate obviously that the model can be well used for the prediction of the amount of waste solids and those had been already testified by the latest two years data about the urban waste solids from Loudi City of China. With this model, the predicted amount of the waste solids produced in Loudi City in the next 30 years is 8049000 ton in total.
基金the National Natural Science Foundation of China(Grant 11572122)the Scientific Research Foundation of Huaihua University(Grant HHUY2017-02)+2 种基金111 Project(Grant B16015)Stake Key Laboratory of Mechanical Structural Strength and Vibration(Grant SV2017-KF-20)Joint Centre for Intelligent New Energy Vehicle.
文摘In this paper,an aluminum corrugated sandwich panel with triangular core under bending loads was investigated.Firstly,the equivalent material parameters of the triangular corrugated core layer,which could be considered as an orthotropic panel,were obtained by using Castigliano's theorem and equivalent homogeneous model.Secondly,contributions of the corrugated core layer and two face panels were both considered to compute the equivalent material parameters of the whole structure through the classical lamination theory,and these equivalent material parameters were compared with finite element analysis solutions.Then,based on the Mindlin orthotropic plate theory,this study obtain the closed-form solutions of the displacement for a corrugated sandwich panel under bending loads in specified boundary conditions,and parameters study and comparison by the finite element method were executed simultaneously.
基金supported by the NSFC(no 40473024 and 40343019)Project of the 11th and 10th Five-Year Research and Development of International Seabed(noDYXM-115-02-1-11,PY105-01-04-13 and DY 105-01-02-1)+2 种基金Project of Key Laboratory of Marginal Sea Geology,Guangzhou Institute of Geochemistry and South China Sea Institute of Oceanology,CAS(no MSGL08-01,MSGLCAS03-4)Specialized Research Fund for the Doctoral Program of Higher Education(no 20040558049)the Fundamental Research Funds for the Central Universities
文摘In the present study,the modified Sverjensky-Molling equation,derived from a linear-free energy relationship,is used to predict the Gibbs free energies of formation of crystalline phases ofα-MOOH （with a goethite structure）andα-M_2O_3（with a hematite structure）from the known thermodynamic properties of the corresponding aqueous trivalent cations（M^（3＋））.The modified equation is expressed asΔG_（f,M_VX）~0=a_（M_VX）ΔG_（0,M^（3＋））^（0）＋b_（M_VX）＋β_（M_VXγM^（3＋））,where the coefficients a_（M_VX）,b_（M_VX）,andβ_（M_VX） characterize a particular structural family of M_VX（M is a trivalent cation[M^（3＋）]and X represents the remainder of the composition of solid）;γ^（3＋）is the ionic radius of trivalent cations（M^（3＋））;ΔG_（f,M_VX）~0 is the standard Gibbs free energy of formation of M_vX;andΔG_（n,M^（3＋））~0 is the non-solvation energy of trivalent cations（M^（3＋））.By fitting the equation to the known experimental thermodynamic data,the coefficients for the goethite family（α-MOOH）are a_（M_VX）=0.8838,b_（M_VX）=-424.4431（kcal/mol）,andβ_（M_VX）=115（kcal/ mol.（？））,while the coefficients for the hematite family（α-M_2O_3）are a_（M_VX）=1.7468,b_（M_VX）=-814.9573（kcal/ mol）,andβ_（M_VX）=278（kcal/mol.（？））.The constrained relationship can be used to predict the standard Gibbs free energies of formation of crystalline phases and fictive phases（i.e.phases that are thermodynamically unstable and do not occur at standard conditions）within the isostructural families of goethite（α-MOOH）and hematite（α-M_2O_3）if the standard Gibbs free energies of formation of the trivalent cations are known.
基金supported by the National Natural Science Foundation of China(No.21373132,No.21603133)the Education Department of Shaanxi Provincial Government Research Projects(No.16JK1142,No.16JK1134)the Scientific Research Foundation of Shaanxi University of Technology for Recruited Talents(No.SLGKYQD2-13,No.SLGKYQD2-10,No.SLGQD14-10)
文摘In this work,the photovoltaic properties of BFBPD-PC61 BM system as a promising high-performance organic solar cell（OSC） were theoretically investigated by means of quantum chemistry and molecular dynamics calculations coupled with the incoherent charge-hopping model.Moreover,the hole carrier mobility of BFBPD thin-film was also estimated with the aid of an amorphous cell including 100 BFBPD molecules.Results revealed that the BFBPD-PC61 BM system possesses a middle-sized open-circuit voltage of 0.70 V,large short-circuit current density of 17.26 mA ·cm^-2,high fill factor of 0.846,and power conversion efficiency of 10%.With the Marcus model,in the BFBPD-PC61 BM interface,the exciton-dissociation rate,kdis,was predicted to be 2.684×10^13 s^-1,which is as 3-5 orders of magnitude large as the decay（radiative and non-radiative） one（10-8-10^10s^-1）,indicating a high exciton-dissociation efficiency of 100% in the BFBPD-PC61 BM interface.Furthermore,by the molecular dynamics simulation,the hole mobility of BFBPD thin-film was predicted to be as high as 1.265 × 10^-2 cm-2·V^-1·s^-1,which can be attributed to its dense packing in solid state.
文摘Four isomers of the three-dimensionally connected bare boron cationic cluster B were investigated by using ab initio molecular orbital theory at the HF/6-31G level. The results show that the D5h symmetric isomer of B is a possible isomer candidate of its stable geometries with closed structure.
文摘This comparative review explores the dynamic and evolving landscape of artificial intelligence(AI)-powered innovations within high-tech research and development(R&D).It delves into both theoreticalmodels and practical applications across a broad range of industries,including biotechnology,automotive,aerospace,and telecom-munications.By examining critical advancements in AI algorithms,machine learning,deep learning models,simulations,and predictive analytics,the review underscores the transformative role AI has played in advancing theoretical research and shaping cutting-edge technologies.The review integrates both qualitative and quantitative data derived from academic studies,industry reports,and real-world case studies to showcase the tangible impacts of AI on product innovation,process optimization,and strategic decision-making.Notably,it discusses the challenges of integrating AI within complex industrial systems,such as ethical concerns,technical limitations,and the need for regulatory oversight.The findings reveal a mixed landscape where AI has significantly accelerated R&D processes,reduced costs,and enabled more precise simulations and predictions,but also highlighted gaps in knowledge transfer,skills adaptation,and cross-industry standardization.By bridging the gap between AI theory and practice,the review offers insights into the effectiveness,successes,and obstacles faced by organizations as they implement AI-driven solutions.Concluding with a forward-looking perspective,the review identifies emerging trends,future challenges,and promising opportunities inAI-poweredR&D,such as the rise of autonomous systems,AI-driven drug discovery,and sustainable energy solutions.It offers a holistic understanding of how AI is shaping the future of technological innovation and provides actionable insights for researchers,engineers,and policymakers involved in high-tech Research and Development(R&D).
