The basis functions of the translation invariant shell model are used to construct the ground state nuclear wave functions of <sup>3</sup>H. The used residual two-body interactions consist of central, tens...The basis functions of the translation invariant shell model are used to construct the ground state nuclear wave functions of <sup>3</sup>H. The used residual two-body interactions consist of central, tensor, spin orbit and quadratic spin orbit terms with Gaussian radial dependence. The parameters of these interactions are so chosen in such a way that they represent the long-range attraction and the short-range repulsion of the nucleon-nucleon interactions. These parameters are so chosen to reproduce good agreement between the calculated values of the binding energy, the root mean-square radius, the D-state probability, the magnetic dipole moment and the electric quadrupole moment of the deuteron nucleus. The variation method is then used to calculate the binding energy of triton by varying the oscillator parameter which exists in the nuclear wave function. The obtained nuclear wave functions are then used to calculate the root mean-square radius and the magnetic dipole moment of the triton.展开更多
The random forest algorithm was applied to study the nuclear binding energy and charge radius.The regularized root-mean-square of error(RMSE)was proposed to avoid overfitting during the training of random forest.RMSE ...The random forest algorithm was applied to study the nuclear binding energy and charge radius.The regularized root-mean-square of error(RMSE)was proposed to avoid overfitting during the training of random forest.RMSE for nuclides with Z,N>7 is reduced to 0.816 MeV and 0.0200 fm compared with the six-term liquid drop model and a three-term nuclear charge radius formula,respectively.Specific interest is in the possible(sub)shells among the superheavy region,which is important for searching for new elements and the island of stability.The significance of shell features estimated by the so-called shapely additive explanation method suggests(Z,N)=(92,142)and(98,156)as possible subshells indicated by the binding energy.Because the present observed data is far from the N=184 shell,which is suggested by mean-field investigations,its shell effect is not predicted based on present training.The significance analysis of the nuclear charge radius suggests Z=92 and N=136 as possible subshells.The effect is verified by the shell-corrected nuclear charge radius model.展开更多
Reliable calculations of nuclear binding energies are crucial for advancing the research of nuclear physics. Machine learning provides an innovative approach to exploring complex physical problems. In this study, the ...Reliable calculations of nuclear binding energies are crucial for advancing the research of nuclear physics. Machine learning provides an innovative approach to exploring complex physical problems. In this study, the nuclear binding energies are modeled directly using a machine-learning method called the Gaussian process. First, the binding energies for 2238 nuclei with Z > 20 and N > 20 are calculated using the Gaussian process in a physically motivated feature space, yielding an average deviation of 0.046 MeV and a standard deviation of 0.066 MeV. The results show the good learning ability of the Gaussian process in the studies of binding energies. Then, the predictive power of the Gaussian process is studied by calculating the binding energies for 108 nuclei newly included in AME2020. The theoretical results are in good agreement with the experimental data, reflecting the good predictive power of the Gaussian process. Moreover, the α-decay energies for 1169 nuclei with 50 ≤ Z ≤ 110 are derived from the theoretical binding energies calculated using the Gaussian process. The average deviation and the standard deviation are, respectively, 0.047 MeV and 0.070 MeV. Noticeably, the calculated α-decay energies for the two new isotopes ^ (204 )Ac(Huang et al. Phys Lett B 834, 137484(2022)) and ^ (207) Th(Yang et al. Phys Rev C 105, L051302(2022)) agree well with the latest experimental data. These results demonstrate that the Gaussian process is reliable for the calculations of nuclear binding energies. Finally, the α-decay properties of some unknown actinide nuclei are predicted using the Gaussian process. The predicted results can be useful guides for future research on binding energies and α-decay properties.展开更多
The adventitious carbon located at 284.8 eV was used to calibrate samples without the carbon themselves.When the carbon is as a major part of the inorganic material,the adventitious carbon should be identified and use...The adventitious carbon located at 284.8 eV was used to calibrate samples without the carbon themselves.When the carbon is as a major part of the inorganic material,the adventitious carbon should be identified and used as the reference.There is no adventitious carbon on the surfaces of the polymer materials,so using C1s of the carbon in the polymer itself to calibrate the charging effect is reasonable.Furthermore,compared with gold and argon,a more practical and convenient method based on C1s is proposed to get the right positions for binding energy peaks.展开更多
The binding energy of a hydrogenic impurity in self-assembled double quantum dots is calculated via the finitedifference method. The variation in binding energy with donor position, structure parameters and external m...The binding energy of a hydrogenic impurity in self-assembled double quantum dots is calculated via the finitedifference method. The variation in binding energy with donor position, structure parameters and external magnetic field is studied in detail. The results found are: (i) the binding energy has a complex behaviour due to coupling between the two dots; (ii) the binding energy is much larger when the donor is placed in the centre of one dot than in other positions; and (iii) the external magnetic field has different effects on the binding energy for different quantum-dot sizes or lateral confinements.展开更多
In this article, we study the generalized Riemann problem for a scalar non- convex Chapman-Jouguet combustion model in a neighborhood of the origin (t 〉 0) on the (x, t) plane. We focus our attention to the pertu...In this article, we study the generalized Riemann problem for a scalar non- convex Chapman-Jouguet combustion model in a neighborhood of the origin (t 〉 0) on the (x, t) plane. We focus our attention to the perturbation on initial binding energy. The solutions are obtained constructively under the entropy conditions. It can be found that the solutions are essentially different from the corresponding Riemann solutions for some cases. Especially, two important phenomena are observed: the transition from detonation to deflagration followed by a shock, which appears in the numerical simulations [7, 27]; the transition from deflagration to detonation (DDT), which is one of the core problems in gas dynamic combustion.展开更多
The effect of the dielectric mismatch between the well and the barrier materials on the binding energies of shallow donor has been investigated in Inx Ga1-xAs/GaAsstrained quantum well. The binding energies as a funct...The effect of the dielectric mismatch between the well and the barrier materials on the binding energies of shallow donor has been investigated in Inx Ga1-xAs/GaAsstrained quantum well. The binding energies as a function of the well widths and impurity positions in the well and the barriers are obtained by using a variational method. Calculation results show that the effect of the dielectric mismatch is quite sizable and such effect is larger for off-center impurity positions,but the effect of the lattice mismatch is small in general.展开更多
In this paper the binding energy of the shallow.donor in CdTe/ZnTe strained double quantum well was calculated.The effect of the finite well potential and strain,resulting from the lattice mismatch,on the binding ener...In this paper the binding energy of the shallow.donor in CdTe/ZnTe strained double quantum well was calculated.The effect of the finite well potential and strain,resulting from the lattice mismatch,on the binding energy of the impurity is included in a variational framework.The binding energy is obtained as a function of the well width,barrier width,and impurity position in the barrier by using a variational method.The result of the present calculation shows that the variational law of the binding energy is similar to that of unstrained materials.展开更多
This paper studies the size dependence of biexciton binding energy in single quantum dots (QDs) by using atomic force microscopy and micro-photoluminescence measurements. It finds that the biexciton binding energies...This paper studies the size dependence of biexciton binding energy in single quantum dots (QDs) by using atomic force microscopy and micro-photoluminescence measurements. It finds that the biexciton binding energies in the QDs show "binding" and "antibinding" properties which correspond to the large and small sizes of QDs, respectively. The experimental results can be well interpreted by the biexciton potential curve, calculated from the exciton molecular model and the Heitler London method.展开更多
Coiled-coils are well known protein–protein interaction motifs,with the leucine zipper region of activator protein-1(AP-1)consisting of the c-Jun and c-Fos proteins being a typical example.Molecular dynamics(MD)simul...Coiled-coils are well known protein–protein interaction motifs,with the leucine zipper region of activator protein-1(AP-1)consisting of the c-Jun and c-Fos proteins being a typical example.Molecular dynamics(MD)simulations using the MM/GBSA method have been used to predict the free energy of interaction of these proteins.The influence of force field polarisation and capping on the predicted free energy of binding of complexes with different electrostatic environments(net charge)were investigated.Although both force field polarisation and peptide capping are important for the prediction of the absolute free energy of binding,peptide capping has the largest influence on the predicted free energy of binding.Polarisable simulations appear better suited to determine structural properties of the complexes of these proteins while non-polarisable simulations seem to give better predictions of the associated free energies of binding.展开更多
Owing to the large exciton binding energy(>100 meV)of most organic materials,the process of exciton dissociation into free electrons and holes is seriously hindered,which plays a key role in the photocatalytic syst...Owing to the large exciton binding energy(>100 meV)of most organic materials,the process of exciton dissociation into free electrons and holes is seriously hindered,which plays a key role in the photocatalytic system.In this study,a series of chalcogen(S,Se)-substituted mesoporous covalent organic frameworks(COFs)have been synthesized for enhanced photocatalytic organic transformations.Photoelectrochemical measurements indicate that the introduction of semi-metallic Se atom and the enlargement of conjugation degree can not only reduce the exciton binding energy accelerating the charge separation,but also reduce the band gap of COFs.As a result,the COF-NUST-36 with the lowest exciton binding energy(39.5 meV)shows the highest photocatalytic performance for selective oxidation of amines(up to 98%Conv.and 97.5%Sel.).This work provides a feasible method for designing COFs with high photocatalytic activity by adjusting exciton binding energy.展开更多
Electroless deposition has been used to deposit Ni-P films on glass slides using the reducing agent sodium hypophosphite. This has been done with a purpose to use Ni-P films as back contact for silicon carbide radiati...Electroless deposition has been used to deposit Ni-P films on glass slides using the reducing agent sodium hypophosphite. This has been done with a purpose to use Ni-P films as back contact for silicon carbide radiation detectors. By keeping deposition time, temperature, pH and concentration of the precursor solution constant, the film deposition has been done. XPS studies were done to analyze the composition and stoichiometry of Ni-P thin films.展开更多
The tensor parts of Skyrme interactions are constrained from the collective charge-exchange spin-dipole and Gamow-Teller excitation energies in 90Zr and 208Pb,together with the isotopic dependence of energy splitting ...The tensor parts of Skyrme interactions are constrained from the collective charge-exchange spin-dipole and Gamow-Teller excitation energies in 90Zr and 208Pb,together with the isotopic dependence of energy splitting between proton h11=2 and g7=2 single-particle orbits along the Z=50 isotopes.With the optimized tensor interactions,the binding energies of spherical or weakly deformed nuclei with A=54-228 are studied systematically.The present results show that the global effect of tensor interaction is attractive and systematically increases the binding energies of all these nuclei and makes the nuclei more bound.The root mean squared deviation of the calculated binding energies from the experimental values is significantly improved by the optimized tensor interactions,and the contribution of the tensor interaction to the binding energy is estimated.展开更多
The geometry and binding interaction of M+CO2 (M represents the firstrow transition metals) were studied using ab initio methods. In some cases the frequency calculations and basis set superposition error corrections ...The geometry and binding interaction of M+CO2 (M represents the firstrow transition metals) were studied using ab initio methods. In some cases the frequency calculations and basis set superposition error corrections were included. For all the complexes under the study, the linear structures were found to be the equilibrium structure. The distances of M+—O in R(M+—O) in which M has 4s electrons are obvious longer than those in which M has no 4s electrons, and from Sc to Zn the change trend is decreased, accompanied with some oscillation. The binding energy has an opposite change trend to that of the R(M+—O). Linear M+CO2 has the same spin as M+, while Tshape structures may have different spins. The static electronic interaction was found to be about 80% of the total binding energy.展开更多
Ground state binding energies of donor impurities in a strained wurtzite GaN/AlxGal_xN heterojunction with a po- tential barrier of finite thickness are investigated using a variational approach combined with a numeri...Ground state binding energies of donor impurities in a strained wurtzite GaN/AlxGal_xN heterojunction with a po- tential barrier of finite thickness are investigated using a variational approach combined with a numerical computation. The built-in electric field due to the spontaneous and piezoelectric polarization, the strain modification due to the lattice mismatch near the interfaces, and the effects of ternary mixed crystals are all taken into account. It is found that the binding energies by using numerical wave functions are obviously greater than those by using variational wave functions when impurities are located in the channel near the interface of a heterojunction. Nevertheless, the binding energies using the former functions are obviously less than using the later functions when impurities are located in the channel far from an interface. The difference between our numerical method and the previous variational method is huge, showing that the former should be adopted in further work for the relevant problems. The binding energies each as a function of hydrostatic pressure are also calculated. But the change is unobvious in comparison with that obtained by the variational method.展开更多
The binding energy of the deuteron is estimated from the scalar strong interaction hadron theory SSI. The predicted value is 7.7% lower than the measured value. Existence of a spin 1 dineutron with a binding energy 4/...The binding energy of the deuteron is estimated from the scalar strong interaction hadron theory SSI. The predicted value is 7.7% lower than the measured value. Existence of a spin 1 dineutron with a binding energy 4/5 that of the deuteron or 1.78 MeV is predicted. This is verified by the dineutron, first observed in 2012, in <sup>16</sup>Be decay. No free dineutrons are expected to exist in nature as they can decay into deuterons. These binding energies are limited by short range strong interaction internucleon forces but consist of long range electrostatic energies from quark charges.展开更多
This article proposes the potential energy function of nucleon in nucleus, derives the expression equation of nuclear force, shows that nucleus has the shell structure by the solving the Schr?dinger equation of nucleo...This article proposes the potential energy function of nucleon in nucleus, derives the expression equation of nuclear force, shows that nucleus has the shell structure by the solving the Schr?dinger equation of nucleon, obtains the magic numbers, and interprets the past experimental results in theory;for example the radius of nucleus is proportional to the cubic root of nucleon number, the nuclear force is repulsive in the depths of nucleus and attractive in the surface layer, and the variation of average binding energy of nucleons with the nucleon number.展开更多
Breast cancer is a common malignancy in female,which seriously endangers women’s health.Chinese medicine believed that the incidence of breast cancer is related to“Stagnation of Liver-Qi”and“Phlegm,Disharmony of T...Breast cancer is a common malignancy in female,which seriously endangers women’s health.Chinese medicine believed that the incidence of breast cancer is related to“Stagnation of Liver-Qi”and“Phlegm,Disharmony of Thoroughfare and Conception Vessels”,“Stagnation of Qi and Blood Stasis”,constitution and other characteristics.Modern research believed that phlegm is related to abnormal energy metabolism of tumor cells,and stasis is the pathological change of tumor angiogenesis.How to combine tumor angiogenesis and energy replacement abnormality with the theory of“Binding of Phlegm and Stasis”has become a new direction of traditional Chinese medicine anti-tumor research.The drugs of“Activating Blood Circulation”and“Removing Blood Stasis”,“Resolving Phlegm”and“Dispersing Constipation”have a wide range of pharmacological effects and definite curative effect.They have the functions of anti-inflammatory,anti-tumor,anti-pathogenic microorganism and improving the immune ability of the body.In this paper,the effects and mechanisms of phlegm-reducing and stasis dispersing active ingredients and compound preparations in regulating angiogenesis and energy metabolism of breast cancer were reviewed,and the differences in efficacy,targets and pathways of Phlegm-Reducing and Stasis Dispersing drugs were summarized,so as to provide some reference for the research and development of traditional Chinese medicine for breast cancer.展开更多
The kinetics of hydrogen oxidation reaction(HOR)declines with orders of magnitude when the electrolyte varies from acid to base.Therefore,unveiling the mechanism of pH-dependent HOR and narrowing the acid-base kinetic...The kinetics of hydrogen oxidation reaction(HOR)declines with orders of magnitude when the electrolyte varies from acid to base.Therefore,unveiling the mechanism of pH-dependent HOR and narrowing the acid-base kinetic gap are indispensable and challenging.Here,the HOR behaviors of palladium phosphides and their counterpart(PdP_2/C,Pd_5P_2/C,Pd_3P/C,and Pd/C)in the whole pH region(from pH 1 to 13)are explored.Unexpectedly,there are non-monotonous relationships between their HOR kinetics and varied pHs,showing distinct inflection-point behaviors(inflection points and acid-base kinetic gaps).We find the inflection-point behaviors can be explained by the discrepant role of pH-dependent hydroxyl binding energy(OHBE)and hydrogen binding energy(HBE)induced HOR kinetics under the entire pH range.We further reveal that the strengthened OHBE is responsible for the earlier appearance of the inflection point and much narrower acid-base kinetic gap.These findings are conducive to understanding the mechanism of the pH-targeted HOR process,and provide a new strategy for rational designing advanced HOR electrocatalysts under alkaline electrolyte.展开更多
The role and implication of binding energy through the accretion-induced collapse(AIC)of accreting white dwarfs(WDs)for the production of millisecond pulsars(MSPs)are investigated.The binding energy model is examined ...The role and implication of binding energy through the accretion-induced collapse(AIC)of accreting white dwarfs(WDs)for the production of millisecond pulsars(MSPs)are investigated.The binding energy model is examined due to the dynamic process in closed binary systems,and the possible mass of the companion sufficient to induce their orbital parameters is investigated.The deterministic nature of this interaction has a strong sensitivity to the equation of state of the binary systems(where the compactness of a neutron star is proportional to the amount of binding energy)associated with their initial conditions.This behavior mimics the commonly assumed mass and amount of accreted matter under the instantaneous mass loss(ΔM~0.18M_(⊙)).As a result,this indicates an increase in the MSP’s gravitational mass due to angular momentum losses.The outcome of such a system is then a circular binary MSP in which the companion is a low-mass WD,thus distinguishing the binary formation scenarios.In addition,the results of this work could provide constraints on the expected mass and binding energy of a neutron star based on the accretion rate.展开更多
文摘The basis functions of the translation invariant shell model are used to construct the ground state nuclear wave functions of <sup>3</sup>H. The used residual two-body interactions consist of central, tensor, spin orbit and quadratic spin orbit terms with Gaussian radial dependence. The parameters of these interactions are so chosen in such a way that they represent the long-range attraction and the short-range repulsion of the nucleon-nucleon interactions. These parameters are so chosen to reproduce good agreement between the calculated values of the binding energy, the root mean-square radius, the D-state probability, the magnetic dipole moment and the electric quadrupole moment of the deuteron nucleus. The variation method is then used to calculate the binding energy of triton by varying the oscillator parameter which exists in the nuclear wave function. The obtained nuclear wave functions are then used to calculate the root mean-square radius and the magnetic dipole moment of the triton.
基金Supported by Basic and Applied Basic Research Project of Guangdong Province(2021B0301030006)。
文摘The random forest algorithm was applied to study the nuclear binding energy and charge radius.The regularized root-mean-square of error(RMSE)was proposed to avoid overfitting during the training of random forest.RMSE for nuclides with Z,N>7 is reduced to 0.816 MeV and 0.0200 fm compared with the six-term liquid drop model and a three-term nuclear charge radius formula,respectively.Specific interest is in the possible(sub)shells among the superheavy region,which is important for searching for new elements and the island of stability.The significance of shell features estimated by the so-called shapely additive explanation method suggests(Z,N)=(92,142)and(98,156)as possible subshells indicated by the binding energy.Because the present observed data is far from the N=184 shell,which is suggested by mean-field investigations,its shell effect is not predicted based on present training.The significance analysis of the nuclear charge radius suggests Z=92 and N=136 as possible subshells.The effect is verified by the shell-corrected nuclear charge radius model.
基金the National Key R&D Program of China(No.2023YFA1606503)the National Natural Science Foundation of China(Nos.12035011,11975167,11947211,11905103,11881240623,and 11961141003).
文摘Reliable calculations of nuclear binding energies are crucial for advancing the research of nuclear physics. Machine learning provides an innovative approach to exploring complex physical problems. In this study, the nuclear binding energies are modeled directly using a machine-learning method called the Gaussian process. First, the binding energies for 2238 nuclei with Z > 20 and N > 20 are calculated using the Gaussian process in a physically motivated feature space, yielding an average deviation of 0.046 MeV and a standard deviation of 0.066 MeV. The results show the good learning ability of the Gaussian process in the studies of binding energies. Then, the predictive power of the Gaussian process is studied by calculating the binding energies for 108 nuclei newly included in AME2020. The theoretical results are in good agreement with the experimental data, reflecting the good predictive power of the Gaussian process. Moreover, the α-decay energies for 1169 nuclei with 50 ≤ Z ≤ 110 are derived from the theoretical binding energies calculated using the Gaussian process. The average deviation and the standard deviation are, respectively, 0.047 MeV and 0.070 MeV. Noticeably, the calculated α-decay energies for the two new isotopes ^ (204 )Ac(Huang et al. Phys Lett B 834, 137484(2022)) and ^ (207) Th(Yang et al. Phys Rev C 105, L051302(2022)) agree well with the latest experimental data. These results demonstrate that the Gaussian process is reliable for the calculations of nuclear binding energies. Finally, the α-decay properties of some unknown actinide nuclei are predicted using the Gaussian process. The predicted results can be useful guides for future research on binding energies and α-decay properties.
基金Funded by the National Key R&D Program of China(2017YFC0210802)the Fundamental Research Funds for the Central Universities(WUT 2019III015GX)。
文摘The adventitious carbon located at 284.8 eV was used to calibrate samples without the carbon themselves.When the carbon is as a major part of the inorganic material,the adventitious carbon should be identified and used as the reference.There is no adventitious carbon on the surfaces of the polymer materials,so using C1s of the carbon in the polymer itself to calibrate the charging effect is reasonable.Furthermore,compared with gold and argon,a more practical and convenient method based on C1s is proposed to get the right positions for binding energy peaks.
基金Project supported by the National Natural Science Foundation of China (Grant No. 10674040)the Natural Science Foundation of Hebei Province of China (Grant No. A2011205092)the Scientific and Technological Research and Development Projects of Handan City (Grant No. 1128120063-3)
文摘The binding energy of a hydrogenic impurity in self-assembled double quantum dots is calculated via the finitedifference method. The variation in binding energy with donor position, structure parameters and external magnetic field is studied in detail. The results found are: (i) the binding energy has a complex behaviour due to coupling between the two dots; (ii) the binding energy is much larger when the donor is placed in the centre of one dot than in other positions; and (iii) the external magnetic field has different effects on the binding energy for different quantum-dot sizes or lateral confinements.
基金Supported by NUAA Research Funding (NS2011001)NUAA’S Scientific Fund forthe Introduction of Qualified Personal,NSFC grant 10971130+1 种基金Shanghai Leading Academic Discipline ProjectJ 50101Shanghai Municipal Education Commission of Scientific Research Innovation Project 112284
文摘In this article, we study the generalized Riemann problem for a scalar non- convex Chapman-Jouguet combustion model in a neighborhood of the origin (t 〉 0) on the (x, t) plane. We focus our attention to the perturbation on initial binding energy. The solutions are obtained constructively under the entropy conditions. It can be found that the solutions are essentially different from the corresponding Riemann solutions for some cases. Especially, two important phenomena are observed: the transition from detonation to deflagration followed by a shock, which appears in the numerical simulations [7, 27]; the transition from deflagration to detonation (DDT), which is one of the core problems in gas dynamic combustion.
文摘The effect of the dielectric mismatch between the well and the barrier materials on the binding energies of shallow donor has been investigated in Inx Ga1-xAs/GaAsstrained quantum well. The binding energies as a function of the well widths and impurity positions in the well and the barriers are obtained by using a variational method. Calculation results show that the effect of the dielectric mismatch is quite sizable and such effect is larger for off-center impurity positions,but the effect of the lattice mismatch is small in general.
文摘In this paper the binding energy of the shallow.donor in CdTe/ZnTe strained double quantum well was calculated.The effect of the finite well potential and strain,resulting from the lattice mismatch,on the binding energy of the impurity is included in a variational framework.The binding energy is obtained as a function of the well width,barrier width,and impurity position in the barrier by using a variational method.The result of the present calculation shows that the variational law of the binding energy is similar to that of unstrained materials.
基金Project supported by the National Natural Science Foundations of China (Grant Nos O69C041001 and 2007CB924904)
文摘This paper studies the size dependence of biexciton binding energy in single quantum dots (QDs) by using atomic force microscopy and micro-photoluminescence measurements. It finds that the biexciton binding energies in the QDs show "binding" and "antibinding" properties which correspond to the large and small sizes of QDs, respectively. The experimental results can be well interpreted by the biexciton potential curve, calculated from the exciton molecular model and the Heitler London method.
基金the State Key Laboratory of Phytochemistry and Plant Resources in West China,Kunming Institute of Botany,Chinese Academy of Sciences(P2013-ZZ05).
文摘Coiled-coils are well known protein–protein interaction motifs,with the leucine zipper region of activator protein-1(AP-1)consisting of the c-Jun and c-Fos proteins being a typical example.Molecular dynamics(MD)simulations using the MM/GBSA method have been used to predict the free energy of interaction of these proteins.The influence of force field polarisation and capping on the predicted free energy of binding of complexes with different electrostatic environments(net charge)were investigated.Although both force field polarisation and peptide capping are important for the prediction of the absolute free energy of binding,peptide capping has the largest influence on the predicted free energy of binding.Polarisable simulations appear better suited to determine structural properties of the complexes of these proteins while non-polarisable simulations seem to give better predictions of the associated free energies of binding.
基金financially supported by the National Natural Science Foundation of China(No.22171136)the Natural Science Foundation of Jiangsu Province(Nos.BK20220928,BK20220079)+4 种基金the Fundamental Research Funds for the Central Universities(Nos.30921011102,30922010902)the Medical Innovation and Development Project of Lanzhou University(No.lzuyxcx-2022-156)CAMS Innovation Fund for Medical Sciences(CIFMS,Nos.2019-I2M-5-074,2021-I2M-1-026,2021-I2M-3-001)the Startup Funding from Nanjing University of Science and Technology(Nos.AE89990,AE89991/376)G.Zhang acknowledges the support of the Thousand Young Talent Plan.
文摘Owing to the large exciton binding energy(>100 meV)of most organic materials,the process of exciton dissociation into free electrons and holes is seriously hindered,which plays a key role in the photocatalytic system.In this study,a series of chalcogen(S,Se)-substituted mesoporous covalent organic frameworks(COFs)have been synthesized for enhanced photocatalytic organic transformations.Photoelectrochemical measurements indicate that the introduction of semi-metallic Se atom and the enlargement of conjugation degree can not only reduce the exciton binding energy accelerating the charge separation,but also reduce the band gap of COFs.As a result,the COF-NUST-36 with the lowest exciton binding energy(39.5 meV)shows the highest photocatalytic performance for selective oxidation of amines(up to 98%Conv.and 97.5%Sel.).This work provides a feasible method for designing COFs with high photocatalytic activity by adjusting exciton binding energy.
文摘Electroless deposition has been used to deposit Ni-P films on glass slides using the reducing agent sodium hypophosphite. This has been done with a purpose to use Ni-P films as back contact for silicon carbide radiation detectors. By keeping deposition time, temperature, pH and concentration of the precursor solution constant, the film deposition has been done. XPS studies were done to analyze the composition and stoichiometry of Ni-P thin films.
基金supported by the National Natural Science Foundation of China(Nos.11575120 and 11822504)JSPS KAKENHI(No.JP19K03858)
文摘The tensor parts of Skyrme interactions are constrained from the collective charge-exchange spin-dipole and Gamow-Teller excitation energies in 90Zr and 208Pb,together with the isotopic dependence of energy splitting between proton h11=2 and g7=2 single-particle orbits along the Z=50 isotopes.With the optimized tensor interactions,the binding energies of spherical or weakly deformed nuclei with A=54-228 are studied systematically.The present results show that the global effect of tensor interaction is attractive and systematically increases the binding energies of all these nuclei and makes the nuclei more bound.The root mean squared deviation of the calculated binding energies from the experimental values is significantly improved by the optimized tensor interactions,and the contribution of the tensor interaction to the binding energy is estimated.
文摘The geometry and binding interaction of M+CO2 (M represents the firstrow transition metals) were studied using ab initio methods. In some cases the frequency calculations and basis set superposition error corrections were included. For all the complexes under the study, the linear structures were found to be the equilibrium structure. The distances of M+—O in R(M+—O) in which M has 4s electrons are obvious longer than those in which M has no 4s electrons, and from Sc to Zn the change trend is decreased, accompanied with some oscillation. The binding energy has an opposite change trend to that of the R(M+—O). Linear M+CO2 has the same spin as M+, while Tshape structures may have different spins. The static electronic interaction was found to be about 80% of the total binding energy.
基金supported by the National Natural Science Foundation of China(Grant No.60966001)the Key Project of the Natural Science Foundation of Inner Mongolia Autonomous Region,China(Grant Nos.20080404Zd02 and 2013ZD02)
文摘Ground state binding energies of donor impurities in a strained wurtzite GaN/AlxGal_xN heterojunction with a po- tential barrier of finite thickness are investigated using a variational approach combined with a numerical computation. The built-in electric field due to the spontaneous and piezoelectric polarization, the strain modification due to the lattice mismatch near the interfaces, and the effects of ternary mixed crystals are all taken into account. It is found that the binding energies by using numerical wave functions are obviously greater than those by using variational wave functions when impurities are located in the channel near the interface of a heterojunction. Nevertheless, the binding energies using the former functions are obviously less than using the later functions when impurities are located in the channel far from an interface. The difference between our numerical method and the previous variational method is huge, showing that the former should be adopted in further work for the relevant problems. The binding energies each as a function of hydrostatic pressure are also calculated. But the change is unobvious in comparison with that obtained by the variational method.
文摘The binding energy of the deuteron is estimated from the scalar strong interaction hadron theory SSI. The predicted value is 7.7% lower than the measured value. Existence of a spin 1 dineutron with a binding energy 4/5 that of the deuteron or 1.78 MeV is predicted. This is verified by the dineutron, first observed in 2012, in <sup>16</sup>Be decay. No free dineutrons are expected to exist in nature as they can decay into deuterons. These binding energies are limited by short range strong interaction internucleon forces but consist of long range electrostatic energies from quark charges.
文摘This article proposes the potential energy function of nucleon in nucleus, derives the expression equation of nuclear force, shows that nucleus has the shell structure by the solving the Schr?dinger equation of nucleon, obtains the magic numbers, and interprets the past experimental results in theory;for example the radius of nucleus is proportional to the cubic root of nucleon number, the nuclear force is repulsive in the depths of nucleus and attractive in the surface layer, and the variation of average binding energy of nucleons with the nucleon number.
文摘Breast cancer is a common malignancy in female,which seriously endangers women’s health.Chinese medicine believed that the incidence of breast cancer is related to“Stagnation of Liver-Qi”and“Phlegm,Disharmony of Thoroughfare and Conception Vessels”,“Stagnation of Qi and Blood Stasis”,constitution and other characteristics.Modern research believed that phlegm is related to abnormal energy metabolism of tumor cells,and stasis is the pathological change of tumor angiogenesis.How to combine tumor angiogenesis and energy replacement abnormality with the theory of“Binding of Phlegm and Stasis”has become a new direction of traditional Chinese medicine anti-tumor research.The drugs of“Activating Blood Circulation”and“Removing Blood Stasis”,“Resolving Phlegm”and“Dispersing Constipation”have a wide range of pharmacological effects and definite curative effect.They have the functions of anti-inflammatory,anti-tumor,anti-pathogenic microorganism and improving the immune ability of the body.In this paper,the effects and mechanisms of phlegm-reducing and stasis dispersing active ingredients and compound preparations in regulating angiogenesis and energy metabolism of breast cancer were reviewed,and the differences in efficacy,targets and pathways of Phlegm-Reducing and Stasis Dispersing drugs were summarized,so as to provide some reference for the research and development of traditional Chinese medicine for breast cancer.
基金supported by the National Key Research and Development Program of China(2021YFB4001200)the National Natural Science Foundation of China(22272121,21972107)the Natural Science Foundation of Hubei Province(2020CFA095)。
文摘The kinetics of hydrogen oxidation reaction(HOR)declines with orders of magnitude when the electrolyte varies from acid to base.Therefore,unveiling the mechanism of pH-dependent HOR and narrowing the acid-base kinetic gap are indispensable and challenging.Here,the HOR behaviors of palladium phosphides and their counterpart(PdP_2/C,Pd_5P_2/C,Pd_3P/C,and Pd/C)in the whole pH region(from pH 1 to 13)are explored.Unexpectedly,there are non-monotonous relationships between their HOR kinetics and varied pHs,showing distinct inflection-point behaviors(inflection points and acid-base kinetic gaps).We find the inflection-point behaviors can be explained by the discrepant role of pH-dependent hydroxyl binding energy(OHBE)and hydrogen binding energy(HBE)induced HOR kinetics under the entire pH range.We further reveal that the strengthened OHBE is responsible for the earlier appearance of the inflection point and much narrower acid-base kinetic gap.These findings are conducive to understanding the mechanism of the pH-targeted HOR process,and provide a new strategy for rational designing advanced HOR electrocatalysts under alkaline electrolyte.
文摘The role and implication of binding energy through the accretion-induced collapse(AIC)of accreting white dwarfs(WDs)for the production of millisecond pulsars(MSPs)are investigated.The binding energy model is examined due to the dynamic process in closed binary systems,and the possible mass of the companion sufficient to induce their orbital parameters is investigated.The deterministic nature of this interaction has a strong sensitivity to the equation of state of the binary systems(where the compactness of a neutron star is proportional to the amount of binding energy)associated with their initial conditions.This behavior mimics the commonly assumed mass and amount of accreted matter under the instantaneous mass loss(ΔM~0.18M_(⊙)).As a result,this indicates an increase in the MSP’s gravitational mass due to angular momentum losses.The outcome of such a system is then a circular binary MSP in which the companion is a low-mass WD,thus distinguishing the binary formation scenarios.In addition,the results of this work could provide constraints on the expected mass and binding energy of a neutron star based on the accretion rate.