Machine learning methodologies have been extensively leveraged across diverse domains of chemical research,yielding remarkable outcomes,and exhibit substantial potential for impactful future applications within the fi...Machine learning methodologies have been extensively leveraged across diverse domains of chemical research,yielding remarkable outcomes,and exhibit substantial potential for impactful future applications within the field of supramolecular chemistry.The recognition of alkali metal ions by crown ethers is one of the most classic and widely applied host-vip interactions in supramolecular chemistry.Due to the numerous factors affecting the host-vip interaction,it remains a great challenge to achieve fast and accurate prediction of the binding constants between crown ethers and alkali metal ions.Herein,we report a highly accurate machine learning model that can effectively predict the binding constants between crown ethers and alkali metal ions,i.e.,CrownBind-IA,with a low RMSE of 0.68 logK units.Moreover,this model proves robust extrapolative capabilities by accurately predicting out-of-sample data.The establishment of CrownBind-IA demonstrates the promising application potentials of data-driven machine learning methods in supramolecular chemistry,and it will substantially reduce the time and expense of experimental trials and characterizations,promote the exploration of the mechanism of host-vip interactions,as well as the rational design of novel functional supramolecular host molecules.展开更多
The interstellar medium molecule thiocarbonyl thioketen,H_(2)CCS,has several stable isomers and has received considerable attention of as-tronomical observation in recent years.The positions of H,C,and S atoms of thre...The interstellar medium molecule thiocarbonyl thioketen,H_(2)CCS,has several stable isomers and has received considerable attention of as-tronomical observation in recent years.The positions of H,C,and S atoms of three isomers lead to di-verse dipole moments and spectro-scopic constants.The anharmonic force field and spectroscopic con-stants of thiocarbonyl thioketen and its isomers are calculated using MP2,B3LYP,and CCSD(T)methods employing correlation consistent basis sets.Molecule structures,rotational spectroscopic constants,and fundamental frequencies are compared with the available experimental data for thiocarbonyl thioketen.Ro-vibrational interaction constants,anharmonic constants,cubic and quartic force constants are predicted for thiocarbonyl thioketen.In addition,some rotational and vibrational spectroscopic parameters are predict-ed with the same level of theory for thioacetylene,HCCSH,and thiirene,(CH)_(2)S.The predic-tions of these spectroscopic constants are expected to guide the future astronomical observa-tion and high resolution experimental work for C_(2)H_(2)S isomers.展开更多
Poly(m-phenylene isophthalamide)(PMIA),a key aromatic polyamide,is widely used for its outstanding mechanical strength,high thermal stability,and excellent insulation properties.However,different applications demand v...Poly(m-phenylene isophthalamide)(PMIA),a key aromatic polyamide,is widely used for its outstanding mechanical strength,high thermal stability,and excellent insulation properties.However,different applications demand varying dielectric properties,so tailoring its dielectric per-formance is essential.PMIA was first synthesized in this study,followed by introducing pores and developing porous PMIA films and PMIA-based composites with reduced dielectric constants.Porous PMIA films were fabricated using the wet phase inversion process with N,N-dimethylac-etamide(DMAC)solvent and water as the non-solvent.The impact of casting solution composi-tion and coagulation bath temperature on pore structures was analyzed.A film produced with 18%PMIA and 5%LiCl in a 35℃coagulation bath achieved the lowest dielectric constant of 1.76 at 1 Hz,48%lower than the standard PMIA film,which had a tensile strength of 18.5 MPa and an initial degradation temperature of 320℃.展开更多
Effects of initial δ phase（Ni_3Nb） on the hot tensile deformation behaviors and material constants of a Ni-based superalloy were investigated over wide ranges of strain rate and deformation temperature. It is found...Effects of initial δ phase（Ni_3Nb） on the hot tensile deformation behaviors and material constants of a Ni-based superalloy were investigated over wide ranges of strain rate and deformation temperature. It is found that the true stress-true strain curves exhibit peak stress at a small strain, and the peak stress increases with the increase of initial δ phase. After the peak stress, initial δ phase promotes the dynamic softening behaviors, resulting in the decreased flow stress. An improved Arrhenius constitutive model is proposed to consider the synthetical effects of initial δ phase, deformation temperature, strain rate, and strain on hot deformation behaviors. In the improved model, material constants are expressed as the functions of the content of initial δ phase and strain. A good agreement between the predicted and measured results indicates that the improved Arrhenius constitutive model can well describe hot deformation behaviors of the studied Ni-based superalloy.展开更多
This paper presents an experimental study to determine the tensile properties of the envelope fabric Uretek3216L under biaxial cyclic loading.First the biaxial cyclic tests were carefully carried out on the envelope m...This paper presents an experimental study to determine the tensile properties of the envelope fabric Uretek3216L under biaxial cyclic loading.First the biaxial cyclic tests were carefully carried out on the envelope material to obtain the stress-strain data and the corresponding nonlinearity and orthotropy of the material were analyzed. Then for some determination options with different stress ratios the least squares method minimizing the strain terms was used to calculate the elastic constants from the experimental data.Finally the influences of the determination options with different stress ratios and the reciprocal relationship on the elastic constants were discussed.Results show that the orthotropy of the envelope material can be attributed to the unbalanced crimp of their constitutive yarns in warp and weft directions and the elastic constants vary noticeably with the determination options as well as the normalized stress ratios.In real design practice it is more reasonable to use constants determined for specific stress states in particular stress ratios depending on the project＆#39;s needs.Also calculating the structures with two limitative sets of elastic constants instead of using only one set is recommendable in light of the great variety of the constant＆#39;s values.展开更多
The positive and negative difference of deep and shallow resisitivity in formation without invasion is caused mainly by the fixed two tool constants from numerical simulations. A dynamic calibration method for tool co...The positive and negative difference of deep and shallow resisitivity in formation without invasion is caused mainly by the fixed two tool constants from numerical simulations. A dynamic calibration method for tool constants is proposed based on the effects of the mud and formation resisitivity ratio on the two constants calculated using the finite element method （FEM）. Finally, four specific examples are given to validate the dynamic calibration method. It is an automatic borehole correction method and can give more accurate formation resistivity. The method is useful for dual laterolog logging.展开更多
Rate constants for the reactions of NO3 and SO4 radicals with oxalic acid and oxalate anions in aqueous solution have been measured using pulse radiolysis and laser flash photolysis.
Based on previous laser-induced fluorescence excitation spectroscopy work, the vibrational constants of neutral FeS in the X5 △ electronic state were obtained by directly mapping the ground-state vibrational levels u...Based on previous laser-induced fluorescence excitation spectroscopy work, the vibrational constants of neutral FeS in the X5 △ electronic state were obtained by directly mapping the ground-state vibrational levels up to v＂=3 using conventional laser-induced dispersed fluorescence spectroscopy. The vibrational frequency of FeS（X5 △） （518±5 cm-1） agrees well with that reported in a recent PES measurement （520±30 cm-1） [J. Phys. Chem. A 107, 2821 （2003）] which is the only one prior experimental vibrational frequency value for the 5 △ state of FeS. Careful comparisons of our experimental results and those documented in the literature （mainly from theoretical predictions） suggest that the ground state of FeS is 5 △ state.展开更多
基金the financial support of the National Natural Science Foundation of China(Nos.22193020 and 22193022)the financial support of the National Natural Science Foundation of China(No.32301691)+4 种基金Tsinghua University Initiative Scientific Research Programthe financial support of the Science and Technology Innovation Program of Hunan Province(No.2023RC3188)the financial support of the Science and Technology Innovation Program of Hunan Province(No.2022RC1112)the Elite Youth Program by the Department of Education of Hunan Province(No.21B0666)the financial support of the Scientific Research Foundation of Hunan Provincial Education Department(No.24C0380)。
文摘Machine learning methodologies have been extensively leveraged across diverse domains of chemical research,yielding remarkable outcomes,and exhibit substantial potential for impactful future applications within the field of supramolecular chemistry.The recognition of alkali metal ions by crown ethers is one of the most classic and widely applied host-vip interactions in supramolecular chemistry.Due to the numerous factors affecting the host-vip interaction,it remains a great challenge to achieve fast and accurate prediction of the binding constants between crown ethers and alkali metal ions.Herein,we report a highly accurate machine learning model that can effectively predict the binding constants between crown ethers and alkali metal ions,i.e.,CrownBind-IA,with a low RMSE of 0.68 logK units.Moreover,this model proves robust extrapolative capabilities by accurately predicting out-of-sample data.The establishment of CrownBind-IA demonstrates the promising application potentials of data-driven machine learning methods in supramolecular chemistry,and it will substantially reduce the time and expense of experimental trials and characterizations,promote the exploration of the mechanism of host-vip interactions,as well as the rational design of novel functional supramolecular host molecules.
基金supported by the Natural Science Foundation of Inner Mongolia(No.2020MS01023).
文摘The interstellar medium molecule thiocarbonyl thioketen,H_(2)CCS,has several stable isomers and has received considerable attention of as-tronomical observation in recent years.The positions of H,C,and S atoms of three isomers lead to di-verse dipole moments and spectro-scopic constants.The anharmonic force field and spectroscopic con-stants of thiocarbonyl thioketen and its isomers are calculated using MP2,B3LYP,and CCSD(T)methods employing correlation consistent basis sets.Molecule structures,rotational spectroscopic constants,and fundamental frequencies are compared with the available experimental data for thiocarbonyl thioketen.Ro-vibrational interaction constants,anharmonic constants,cubic and quartic force constants are predicted for thiocarbonyl thioketen.In addition,some rotational and vibrational spectroscopic parameters are predict-ed with the same level of theory for thioacetylene,HCCSH,and thiirene,(CH)_(2)S.The predic-tions of these spectroscopic constants are expected to guide the future astronomical observa-tion and high resolution experimental work for C_(2)H_(2)S isomers.
文摘Poly(m-phenylene isophthalamide)(PMIA),a key aromatic polyamide,is widely used for its outstanding mechanical strength,high thermal stability,and excellent insulation properties.However,different applications demand varying dielectric properties,so tailoring its dielectric per-formance is essential.PMIA was first synthesized in this study,followed by introducing pores and developing porous PMIA films and PMIA-based composites with reduced dielectric constants.Porous PMIA films were fabricated using the wet phase inversion process with N,N-dimethylac-etamide(DMAC)solvent and water as the non-solvent.The impact of casting solution composi-tion and coagulation bath temperature on pore structures was analyzed.A film produced with 18%PMIA and 5%LiCl in a 35℃coagulation bath achieved the lowest dielectric constant of 1.76 at 1 Hz,48%lower than the standard PMIA film,which had a tensile strength of 18.5 MPa and an initial degradation temperature of 320℃.
基金Projects(5137550251305466) supported by the National Natural Science Foundation of China+2 种基金Project(2015CX002) supported by the Innovation-driven Plan in Central South University,ChinaProject(2013CB035801) supported by the National Basic Research Program of ChinaProject(2015NGQ001) supported by Key Laboratory of Efficient&Clean Energy Utilization,College of Hunan Province,China
文摘Effects of initial δ phase（Ni_3Nb） on the hot tensile deformation behaviors and material constants of a Ni-based superalloy were investigated over wide ranges of strain rate and deformation temperature. It is found that the true stress-true strain curves exhibit peak stress at a small strain, and the peak stress increases with the increase of initial δ phase. After the peak stress, initial δ phase promotes the dynamic softening behaviors, resulting in the decreased flow stress. An improved Arrhenius constitutive model is proposed to consider the synthetical effects of initial δ phase, deformation temperature, strain rate, and strain on hot deformation behaviors. In the improved model, material constants are expressed as the functions of the content of initial δ phase and strain. A good agreement between the predicted and measured results indicates that the improved Arrhenius constitutive model can well describe hot deformation behaviors of the studied Ni-based superalloy.
基金The National Natural Science Foundation of China(No.51278299,50878128)
文摘This paper presents an experimental study to determine the tensile properties of the envelope fabric Uretek3216L under biaxial cyclic loading.First the biaxial cyclic tests were carefully carried out on the envelope material to obtain the stress-strain data and the corresponding nonlinearity and orthotropy of the material were analyzed. Then for some determination options with different stress ratios the least squares method minimizing the strain terms was used to calculate the elastic constants from the experimental data.Finally the influences of the determination options with different stress ratios and the reciprocal relationship on the elastic constants were discussed.Results show that the orthotropy of the envelope material can be attributed to the unbalanced crimp of their constitutive yarns in warp and weft directions and the elastic constants vary noticeably with the determination options as well as the normalized stress ratios.In real design practice it is more reasonable to use constants determined for specific stress states in particular stress ratios depending on the project＆#39;s needs.Also calculating the structures with two limitative sets of elastic constants instead of using only one set is recommendable in light of the great variety of the constant＆#39;s values.
基金supported by the National Natural Science Foundation of China(Grant No.11134011)
文摘The positive and negative difference of deep and shallow resisitivity in formation without invasion is caused mainly by the fixed two tool constants from numerical simulations. A dynamic calibration method for tool constants is proposed based on the effects of the mud and formation resisitivity ratio on the two constants calculated using the finite element method （FEM）. Finally, four specific examples are given to validate the dynamic calibration method. It is an automatic borehole correction method and can give more accurate formation resistivity. The method is useful for dual laterolog logging.
文摘Rate constants for the reactions of NO3 and SO4 radicals with oxalic acid and oxalate anions in aqueous solution have been measured using pulse radiolysis and laser flash photolysis.
基金Acknowledgment： This work was supported by the National Natural Science Foundation of China （No.20673107 and No.20873133）, the National Basic Research Program of China （No.2007CB815203 and No.2010CB923302）, the Chinese Academy of Sciences （No.KJCX2-YW-N24）, and the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China.
文摘Based on previous laser-induced fluorescence excitation spectroscopy work, the vibrational constants of neutral FeS in the X5 △ electronic state were obtained by directly mapping the ground-state vibrational levels up to v＂=3 using conventional laser-induced dispersed fluorescence spectroscopy. The vibrational frequency of FeS（X5 △） （518±5 cm-1） agrees well with that reported in a recent PES measurement （520±30 cm-1） [J. Phys. Chem. A 107, 2821 （2003）] which is the only one prior experimental vibrational frequency value for the 5 △ state of FeS. Careful comparisons of our experimental results and those documented in the literature （mainly from theoretical predictions） suggest that the ground state of FeS is 5 △ state.
