The microscopic global nucleon–nucleus optical model potential(OMP)proposed by Whitehead,Lim,and Holt,the WLH potential(Whitehead et al.,Phys Rev Lett 127:182502,2021),which was constructed in the framework of many-b...The microscopic global nucleon–nucleus optical model potential(OMP)proposed by Whitehead,Lim,and Holt,the WLH potential(Whitehead et al.,Phys Rev Lett 127:182502,2021),which was constructed in the framework of many-body per-turbation theory with state-of-the-art nuclear interactions from chiral effective field theory(EFT),was tested with(p,d)transfer reactions calculated using adiabatic wave approximation.The target nuclei included both stable and unstable nuclei,and the incident energies reached 200 MeV.The results were compared with experimental data and predictions using the phenomenological global optical potential of Koning and Delaroche,the KD02 potential.Overall,we found that the micro-scopic WLH potential described the(p,d)reaction angular distributions similarly to the phenomenological KD02 potential;however,the former was slightly better than the latter for radioactive targets.On average,the obtained spectroscopic factors(SFs)using both microscopic and phenomenological potentials were similar when the incident energies were below approxi-mately 120 MeV.However,their difference tended to increase at higher incident energies,which was particularly apparent for the doubly magic target nucleus 40Ca.展开更多
The theoretical uncertainties of single proton transfer cross sections of the(^(3)He,d)and(d,^(3)He)reactions,owing to the uncertainties of the entrance-and exit-channel optical model potentials,are examined with the^...The theoretical uncertainties of single proton transfer cross sections of the(^(3)He,d)and(d,^(3)He)reactions,owing to the uncertainties of the entrance-and exit-channel optical model potentials,are examined with the^(30)Si(^(3)He,d)^(31)P,^(13)B(d,^(3)He)^(12)Be,and^(34)S(^(3)He,d)^(35)Cl reactions at incident energies of 25,46,and 25 MeV,respectively,within the framework of the distorted wave Born approximation.The differential cross sections at the first peaks in the angular distributions of these reactions are found to have uncertainties of approximately 5%,owing to the uncertainties in the optical model potentials from 20,000 calculations of randomly sampled parameters.This amount of uncertainty is found to be nearly independent of the angular momentum transfer and the target masses within the studied range of incident energies.Uncertainties in the single proton spectroscopic factors obtained by matching the theoretical and experimental cross sections at different scattering angles are also discussed.展开更多
Based on the accurate and efficient thermal injection method, we develop a fully analytical surface potential model for the heterojunction tunnel field-effect transistor(H-TFET). This model accounts for both the effec...Based on the accurate and efficient thermal injection method, we develop a fully analytical surface potential model for the heterojunction tunnel field-effect transistor(H-TFET). This model accounts for both the effects of source depletion and inversion charge, which are the key factors influencing the charge, capacitance and current in H-TFET. The accuracy of the model is validated against TCAD simulation and is greatly improved in comparison with the conventional model based on Maxwell–Boltzmann approximation. Furthermore, the dependences of the surface potential and electric field on biases are well predicted and thoroughly analyzed.展开更多
The electrostatic potential energy model of hydrotalcites was based on the theory of crystallography. The anionic potential energy of MgAl-hydrotalcites, with 20 layers and 2107 anions per layer, was calculated, and t...The electrostatic potential energy model of hydrotalcites was based on the theory of crystallography. The anionic potential energy of MgAl-hydrotalcites, with 20 layers and 2107 anions per layer, was calculated, and the anionic stability of the hydrotalcites was investigated. The charge density of the layer and the distance between the adjacent anions varied with the molar ratio of Al^3+/(Mg^2+ + Al^3+). Anionic potential energy depended on the charge and size of the anions. Calculation results remained consistent with thermal stability and the ion exchange ability reported. This model is able to predict anionic stability of the hydrotalcites.展开更多
A fully flexible potential model for carbon dioxide has been developed to predict the vapor-liquid coexistence properties using the NVT-Gibbs ensemble Monte Carlo technique(GEMC).The average absolute deviation between...A fully flexible potential model for carbon dioxide has been developed to predict the vapor-liquid coexistence properties using the NVT-Gibbs ensemble Monte Carlo technique(GEMC).The average absolute deviation between our simulation and the literature experimental data for saturated liquid and vapor densities is 0.3% and 2.0%,respectively.Compared with the experimental data,our calculated results of critical properties(7.39 MPa,304.04 K,and 0.4679 g?cm-3) are acceptable and are better than those from the rescaling the potential parameters of elementary physical model(EPM2).The agreement of our simulated densities of supercritical carbon dioxide with the experimental data is acceptable in a wide range of pressure and temperature.The radial distribution function estimated at the supercritical conditions suggests that the carbon dioxide is a nonlinear molecule with the C O bond length of 0.117 nm and the O C O bond angle of 176.4°,which are consistent with Car-Parrinello molecular-dynamics(CPMD),whereas the EPM2 model shows large deviation at supercritical state.The predicted self-diffusion coefficients are in agreement with the experiments.展开更多
Potential evapotranspiration(EPET)is usually calculated by empirical methods from surface meteorological variables,such as temperature,radiation and wind speed.The in-situ measured pan evaporation(ETpan)can also be us...Potential evapotranspiration(EPET)is usually calculated by empirical methods from surface meteorological variables,such as temperature,radiation and wind speed.The in-situ measured pan evaporation(ETpan)can also be used as a proxy for EPET.In this study,EPET values computed from ten models are compared with observed ETpan data in ten Chinese river basins for the period 1961−2013.The daily observed meteorological variables at 2267 stations are used as the input to those models,and a ranking scheme is applied to rank the statistical quantities(ratio of standard deviations,correlation coefficient,and ratio of trends)between ETpan and modeled EPET in different river basins.There are large deviations between the modeled EPET and the ETpan in both the magnitude and the annual trend at most stations.In eight of the basins(except for Southeast and Southwest China),ETpan shows decreasing trends with magnitudes ranging between−0.01 mm d−1 yr−1 and−0.03 mm d−1 yr−1,while the decreasing trends in modeled EPET are less than−0.01 mm d−1 yr−1.Inter comparisons among different models in different river basins suggest that PETHam1 is the best model in the Pearl River basin,PETHam2 outperforms other models in the Huaihe River,Yangtze River and Yellow River basins,and PETFAO is the best model for the remaining basins.Sensitivity analyses reveal that wind speed and sunshine duration are two important factors for decreasing EPET in most basins except in Southeast and Southwest China.The increasing EPET trend in Southeast China is mainly attributed to the reduced relative humidity.展开更多
Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other p...Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.展开更多
From the mathematical principles, the generalized potential theory can be employed to create constitutive model of geomaterial directly. The similar Cam-clay model, which is created based on the generalized potential ...From the mathematical principles, the generalized potential theory can be employed to create constitutive model of geomaterial directly. The similar Cam-clay model, which is created based on the generalized potential theory, has less assumptions,clearer mathematical basis, and better computational accuracy. Theoretically, it is more scientific than the traditional Cam-clay models. The particle flow code PFC3 D was used to make numerical tests to verify the rationality and practicality of the similar Cam-clay model. The verification process was as follows: 1) creating the soil sample for numerical test in PFC3 D, and then simulating the conventional triaxial compression test, isotropic compression test, and isotropic unloading test by PFC3D; 2)determining the parameters of the similar Cam-clay model from the results of above tests; 3) predicting the sample's behavior in triaxial tests under different stress paths by the similar Cam-clay model, and comparing the predicting results with predictions by the Cam-clay model and the modified Cam-clay model. The analysis results show that the similar Cam-clay model has relatively high prediction accuracy, as well as good practical value.展开更多
An analytical potential for cylindrical pores has been derived by introducing a variational method into the integration for the calculation of the interaction energy between the wall molecules and a test molecule, all...An analytical potential for cylindrical pores has been derived by introducing a variational method into the integration for the calculation of the interaction energy between the wall molecules and a test molecule, all of which are represented by Lennard-Jones potential. The model proposed gives good fit to the results from the cylindrical surface model and the pseudoatom model. To test the potential proposed rigorously, we have carried out grand canonical ensemble Monte Carlo(GCMC) simulation of nitrogen in the MCM-41 pore at 77 K, and compared the simulated adsorption isotherm with the experimental data reported in the literature. The simulated isotherm from our model is in almost qualitative agreement with experiment. Consequently, the model proposed provides an explicit and accurate description of cylindrical pores represented by the Lennard-Jones potential. Moreover, the model can be easily applied to a variety of cylindrical pores, ranging from cylindrical surface to finite thickness walls, in both theoretical studies and computer simulations.展开更多
The quark potential model is used to investigate the low-energy elastic scattering of πN system. The model potential consists of the t-channel and s-channel one-gluon exchange potentials and the harmonic oscillator c...The quark potential model is used to investigate the low-energy elastic scattering of πN system. The model potential consists of the t-channel and s-channel one-gluon exchange potentials and the harmonic oscillator confining potential. By means of the resonating group method, a nonlocal effective potential for the πN system is derived from the interquark potentials and used to calculate the πN elastic scattering phase shifts. By considering the effect of QCD renormalization, the suppression of the spin-orbital coupling and the contribution of the color octet of the clusters (qq) and (qqq), the numerical results are in fairly good agreement with the experimental data. The same model and method are employed to investigate the possible πN resonances. For this purpose, the resonating group equation is transformed into a standard Schrodinger equation in which the nonlocal effective πN interaction potential is included. Solving the Schrodinger equation by the variational method, we are able to reproduce the masses of some currently concerned πN resonances.展开更多
Using the numerical solution of the time-dependent SchrSdinger equation of a one-dimensional model atom in a two-colour laser field, we have investigated the effects of the potential models on coherent control of atom...Using the numerical solution of the time-dependent SchrSdinger equation of a one-dimensional model atom in a two-colour laser field, we have investigated the effects of the potential models on coherent control of atomic multiphoton ionization. It is found that the photoelectron spectra are obviously different for the long-range (Coulomb-like) and short-range (with no excited bound states) potential model atoms, which are produced by two-colour coherent control of atomic multiphoton ionization in a few laser cycles. Our results indicate that two-colour coherent control of atomic multiphoton ionization can be observed in simulations, depending on the choice of the model potentials.展开更多
A set of new global phenomenological optical model potential parameters has been obtained in the mass range of target nuclei 220≤A≤260 with incident energies below 300 MeV, by simultaneously fitting the experimental...A set of new global phenomenological optical model potential parameters has been obtained in the mass range of target nuclei 220≤A≤260 with incident energies below 300 MeV, by simultaneously fitting the experimental data of 232Th and 23Su, and these potential parameters are analyzed and used to calculate the reaction cross sections, energy spectra and double differ- ential cross sections for p+232Th reaction. Comparison of calculated results using these potential parameters with available experimental data shows that the present form of global optical model potential could reproduce experimental data for both the neutron and the proton.展开更多
We study radiative p^(15)N capture on the ground state of ^(16)O at stellar energies within the framework of a modified potential cluster model(MPCM)with forbidden states,including low-lying resonances.The investigati...We study radiative p^(15)N capture on the ground state of ^(16)O at stellar energies within the framework of a modified potential cluster model(MPCM)with forbidden states,including low-lying resonances.The investigation of the ^(15)N(p,γ0)^(16)O reaction includes the consideration of ^(3)S_(1) resonances due to E1 transitions and the contribution of the ^(3)P_(1) scattering wave in the p+^(15)N channel due to the ^(3)P_(1)→^(3)P_(0)M1 transition.We calculated the astrophysical low-energy S-factor,and the extrapolated S(0)turned out to be within 34.7−40.4 keV·b.The important role of the asymptotic constant(AC)for the ^(15)N(p,γ0)16O process with interfering ^(3)S_(1)(312)and ^(3)S_(1)(962)resonances is elucidated.A comparison of our calculation for the S-factor with existing experimental and theoretical data is addressed,and a reasonable agreement is found.The reaction rate is calculated and compared with the existing rates.It has negligible dependence on the variation of AC but shows a strong impact of the interference of ^(3)S_(1)(312)and ^(3)S_(1)(962)resonances in reference to the CNO Gamow windows,especially at low temperatures.We estimate the contribution of cascade transitions to the reaction rate based on the exclusive experimental data from Phys.Rev.C.85,065810(2012).The reaction rate enhancement due to the cascade transitions is observed from T_(9)>0.3 and reaches the maximum factor~1.3 at T_(9)=1.3.We present the Gamow energy window and a comparison of rates for radiative proton capture reactions ^(12)N(p,γ)^(13)O,^(13)N(p,γ)^(14)O,^(14)N(p,γ)^(15)O,and ^(15)N(p,γ)^(16)O obtained in the framework of the MPCM and provide the temperature windows,prevalence,and significance of each process.展开更多
The consistent three-body model reaction methodology(TBMRM)proposed by J.Lee et al.[Phys.Rev.C 69,064313(2004);Phys.Rev.C 73,044608(2006);Phys.Rev.C 75,064320(2007)],which includes adopting the simple zero-range adiab...The consistent three-body model reaction methodology(TBMRM)proposed by J.Lee et al.[Phys.Rev.C 69,064313(2004);Phys.Rev.C 73,044608(2006);Phys.Rev.C 75,064320(2007)],which includes adopting the simple zero-range adiabatic wave approximation,constraining the single-particle potentials using modern Hartree-Fock calculations,and using global nucleon optical model potential(OMP)geometries,are widely applied in systematic studies of transfer reactions.In this study,we investigate the influence of different nucleon OMPs in extracting spectroscopic factors(SFs)from(p,d)reactions.Our study covers 32 sets of angular distribution data of(p,d)reactions on four targets and a large range of incident energies(20-200 MeV/nucleon).This study uses two semi-microscopic nucleon OMPs,i.e.,Jeukenne,Lejeune,and Mahaux(JLM)[Phys.Rev.C 16,80(1977);Phys.Rev.C 58,1118(1998)]and CTOM[Phys.Rev.C 94,034606(2016)],and a pure microscopic nucleon potential,i.e.,WLH[Phys.Rev.Lett.127,182502(2021)].The results are compared with those using the phenomenological global optical potential KD02[Nucl.Phys.A 713,231(2003)].We find that the incident energy dependence of spectroscopic factors extracted from(p,d)reactions is evidently suppressed when microscopic OMPs are employed for ^(12)C,^(28)Si,and 40Ca.In addition,spectroscopic factors extracted using the systematic microscopic optical potential CTOM based on the Dirac-Brueckner-Hartree-Fock theory are more in line with the results obtained from(e,e′p)measurements,except for 16O and ^(40)Ca at high energies(>100 MeV),necessitating an exact treatment of double-magic nuclei.The results obtained by using the pure microscopic optical potential,WLH,based on the EFT theory show the same trend as those of CTOM but are generally higher.The JLM potential,which relies on simplified nuclear matter calculations with old-fashioned bare interactions,produces results that are very similar to those of the phenomenological potential KD02.Our results indicate that modern microscopic OMPs are reliable tools for probing the nuclear structure using transfer reactions across a wide energy range.展开更多
In this paper, we made a new breakthrough, which proposes a new recursion–transform(RT) method with potential parameters to evaluate the nodal potential in arbitrary resistor networks. For the first time, we found ...In this paper, we made a new breakthrough, which proposes a new recursion–transform(RT) method with potential parameters to evaluate the nodal potential in arbitrary resistor networks. For the first time, we found the exact potential formulae of arbitrary m × n cobweb and fan networks by the RT method, and the potential formulae of infinite and semi-infinite networks are derived. As applications, a series of interesting corollaries of potential formulae are given by using the general formula, the equivalent resistance formula is deduced by using the potential formula, and we find a new trigonometric identity by comparing two equivalence results with different forms.展开更多
Based on the vibrational potential curves coupled with the minimum energy reaction path, the partial potential energy surface of the reaction I+HI→IH+I was constructed at the QCISD(T)//MP4SDQ level with pseudo po...Based on the vibrational potential curves coupled with the minimum energy reaction path, the partial potential energy surface of the reaction I+HI→IH+I was constructed at the QCISD(T)//MP4SDQ level with pseudo potential method. And the formation mechanism of the scattering resonance states of this reaction was well interpreted with the partial potential energy surface. The scattering resonance states of this reaction should belong to Feshbach resonance because of the coupling of the vibrational mode and the translational mode. With the one-dimensional square potential well model, the resonance width and lifetime of the I+HI(v=0)→IH(v'=0)+I state-to-state reaction were calculated, which preferably explained the high-resolved threshold photodetachment spectroscopy of the IHI- anion performed by Neumark et al..展开更多
We systematically investigate the influence of atomic potentials on the above-threshold ionization (ATI) spectra in one-dimensional (1D) cases and compare them with the three-dimensional (3D) case by numerically...We systematically investigate the influence of atomic potentials on the above-threshold ionization (ATI) spectra in one-dimensional (1D) cases and compare them with the three-dimensional (3D) case by numerically solving the time-dependent Schrrdinger equation. It is found that the direct ionization plateau and the rescattering plateau of the ATI spectrum in the 3D case can be well reproduced by the 1D ATI spectra calculated from the supersolid-core potential and the soft-core potential, respectively. By analyzing the factors that affect the yield of the ATI spectrum, we propose a modified-potential with which we can reproduce the overall 3D ATI spectrum. In addition, the influence of the incident laser intensities and frequencies on the ATI spectra calculated from the proposed modified potential is studied.展开更多
According to climatic, hydrological, soil and vegetation data from671 stations in China, 12 temperate zones contains 45 natural regions areidentified. In this paper, methods like migration of crop distribution ,...According to climatic, hydrological, soil and vegetation data from671 stations in China, 12 temperate zones contains 45 natural regions areidentified. In this paper, methods like migration of crop distribution , potentialproductivity, and dynamic modelling are used to research changs of naturalzones and natural regions of eco-envirotunent.展开更多
Elucidation the relationship between electrode potentials and heterogeneous electrocatalytic reactions has attracted widespread attention.Herein we construct the well-defined Mn single-atom(MnSA)catalyst with four N-c...Elucidation the relationship between electrode potentials and heterogeneous electrocatalytic reactions has attracted widespread attention.Herein we construct the well-defined Mn single-atom(MnSA)catalyst with four N-coordination through a simple thermal pyrolysis preparation method to investigate the electrode potential micro-environments effect on carbon dioxide reduction reactions(CO_(2)RR)and oxygen reduction reactions(ORR).MnSA catalysts generate higher CO production Faradaic efficiency of exceeding 90%at-0.9 V for CO_(2)RR and higher H_(2)O_(2)yield from 0.1 to 0.6 V with excellent ORR activity.Density functional theory(DFT)calculations based on constant potential models were performed to study the mechanism of MnSA on CO_(2)RR.The thermodynamic energy barrier of CO_(2)RR is lowest at-0.9 V vs.reversible hydrogen electrode(RHE).Similar DFT calculations on the H_(2)O_(2)yield of ORR showed that the H_(2)O_(2)yield at 0.2 V was higher.This study provides a reasonable explanation for the role of electrode potential micro-environments.展开更多
In this study,based on the framework of the Coulomb and proximity potential model(CPPM),we systematically investigate the cluster radioactivity half-lives of 26 trans-lead nuclei by considering the cluster preformatio...In this study,based on the framework of the Coulomb and proximity potential model(CPPM),we systematically investigate the cluster radioactivity half-lives of 26 trans-lead nuclei by considering the cluster preformation probability,which possesses a simple mass dependence on the emitted cluster according to R.Blendowske and H.Walliser[Phys.Rev.Lett.61,1930(1988)].Moreover,we investigate 28 different versions of the proximity potential formalisms,which are the most complete known proximity potential formalisms proposed to describe proton radioactivity,two-proton radioactivity,αdecay,heavy-ion radioactivity,quasi-elastic scattering,fusion reactions,and other applications.The calculated results show that the modified forms of proximity potential 1977,denoted as Prox.77-12,and proximity potential 1981,denoted as Prox.81,are the most appropriate proximity potential formalisms for the study of cluster radioactivity,as the root-mean-square deviation between experimental data and relevant theoretical results obtained is the least;both values are 0.681.For comparison,the universal decay law(UDL)proposed by Qi et al.[Phys.Rev.C 80,044326(2009)],unified formula of half-lives forαdecay and cluster radioactivity proposed by Ni et al.[Phys.Rev.C 78,044310(2008)],and scaling law(SL)in cluster radioactivity proposed by Horoi et al.[J.Phys.G 30,945(2004)]are also used.In addition,utilizing CPPM with Prox.77-12,Prox.77-1,Prox.77-2,and Prox.81,we predict the half-lives of 51 potential cluster radioactive candidates whose cluster radioactivity is energetically allowed or observed but not yet quantified in NUBASE2020.The predicted results are in the same order of magnitude as those obtained using the compared semi-empirical and/or empirical formulae.At the same time,the competition betweenαdecay and cluster radioactivity of these predicted nuclei is discussed.By comparing the half-lives,this study reveals thatαdecay predominates.展开更多
基金Supported by National Natural Science Foundation of China(Nos.U2067205 and 12205098)National Key Laboratory of Computational Physics(HX02021-35).
文摘The microscopic global nucleon–nucleus optical model potential(OMP)proposed by Whitehead,Lim,and Holt,the WLH potential(Whitehead et al.,Phys Rev Lett 127:182502,2021),which was constructed in the framework of many-body per-turbation theory with state-of-the-art nuclear interactions from chiral effective field theory(EFT),was tested with(p,d)transfer reactions calculated using adiabatic wave approximation.The target nuclei included both stable and unstable nuclei,and the incident energies reached 200 MeV.The results were compared with experimental data and predictions using the phenomenological global optical potential of Koning and Delaroche,the KD02 potential.Overall,we found that the micro-scopic WLH potential described the(p,d)reaction angular distributions similarly to the phenomenological KD02 potential;however,the former was slightly better than the latter for radioactive targets.On average,the obtained spectroscopic factors(SFs)using both microscopic and phenomenological potentials were similar when the incident energies were below approxi-mately 120 MeV.However,their difference tended to increase at higher incident energies,which was particularly apparent for the doubly magic target nucleus 40Ca.
基金supported by the National Natural Science Foundation of China(No.U2067205).
文摘The theoretical uncertainties of single proton transfer cross sections of the(^(3)He,d)and(d,^(3)He)reactions,owing to the uncertainties of the entrance-and exit-channel optical model potentials,are examined with the^(30)Si(^(3)He,d)^(31)P,^(13)B(d,^(3)He)^(12)Be,and^(34)S(^(3)He,d)^(35)Cl reactions at incident energies of 25,46,and 25 MeV,respectively,within the framework of the distorted wave Born approximation.The differential cross sections at the first peaks in the angular distributions of these reactions are found to have uncertainties of approximately 5%,owing to the uncertainties in the optical model potentials from 20,000 calculations of randomly sampled parameters.This amount of uncertainty is found to be nearly independent of the angular momentum transfer and the target masses within the studied range of incident energies.Uncertainties in the single proton spectroscopic factors obtained by matching the theoretical and experimental cross sections at different scattering angles are also discussed.
基金Project supported in part by the National Natural Science Foundation of China (Grant No. 62104192)in part by the Natural Science Basic Research Program of Shaanxi Province (Grant No. 2021JQ-717)。
文摘Based on the accurate and efficient thermal injection method, we develop a fully analytical surface potential model for the heterojunction tunnel field-effect transistor(H-TFET). This model accounts for both the effects of source depletion and inversion charge, which are the key factors influencing the charge, capacitance and current in H-TFET. The accuracy of the model is validated against TCAD simulation and is greatly improved in comparison with the conventional model based on Maxwell–Boltzmann approximation. Furthermore, the dependences of the surface potential and electric field on biases are well predicted and thoroughly analyzed.
文摘The electrostatic potential energy model of hydrotalcites was based on the theory of crystallography. The anionic potential energy of MgAl-hydrotalcites, with 20 layers and 2107 anions per layer, was calculated, and the anionic stability of the hydrotalcites was investigated. The charge density of the layer and the distance between the adjacent anions varied with the molar ratio of Al^3+/(Mg^2+ + Al^3+). Anionic potential energy depended on the charge and size of the anions. Calculation results remained consistent with thermal stability and the ion exchange ability reported. This model is able to predict anionic stability of the hydrotalcites.
基金Supported by the National Natural Science Foundation of China (50573063), the Program for New Century Excellent Talents in University of the State Ministry of Education (NCET-05-0566) and the Specialized Research Fund for the Doctoral Program of Higher Education of China (2005038401).
文摘A fully flexible potential model for carbon dioxide has been developed to predict the vapor-liquid coexistence properties using the NVT-Gibbs ensemble Monte Carlo technique(GEMC).The average absolute deviation between our simulation and the literature experimental data for saturated liquid and vapor densities is 0.3% and 2.0%,respectively.Compared with the experimental data,our calculated results of critical properties(7.39 MPa,304.04 K,and 0.4679 g?cm-3) are acceptable and are better than those from the rescaling the potential parameters of elementary physical model(EPM2).The agreement of our simulated densities of supercritical carbon dioxide with the experimental data is acceptable in a wide range of pressure and temperature.The radial distribution function estimated at the supercritical conditions suggests that the carbon dioxide is a nonlinear molecule with the C O bond length of 0.117 nm and the O C O bond angle of 176.4°,which are consistent with Car-Parrinello molecular-dynamics(CPMD),whereas the EPM2 model shows large deviation at supercritical state.The predicted self-diffusion coefficients are in agreement with the experiments.
基金supported by the National Natural Science Foundation of China(Grant No.41875106)the National Key R&D Program of China(Grant No.2016YFA0602401)。
文摘Potential evapotranspiration(EPET)is usually calculated by empirical methods from surface meteorological variables,such as temperature,radiation and wind speed.The in-situ measured pan evaporation(ETpan)can also be used as a proxy for EPET.In this study,EPET values computed from ten models are compared with observed ETpan data in ten Chinese river basins for the period 1961−2013.The daily observed meteorological variables at 2267 stations are used as the input to those models,and a ranking scheme is applied to rank the statistical quantities(ratio of standard deviations,correlation coefficient,and ratio of trends)between ETpan and modeled EPET in different river basins.There are large deviations between the modeled EPET and the ETpan in both the magnitude and the annual trend at most stations.In eight of the basins(except for Southeast and Southwest China),ETpan shows decreasing trends with magnitudes ranging between−0.01 mm d−1 yr−1 and−0.03 mm d−1 yr−1,while the decreasing trends in modeled EPET are less than−0.01 mm d−1 yr−1.Inter comparisons among different models in different river basins suggest that PETHam1 is the best model in the Pearl River basin,PETHam2 outperforms other models in the Huaihe River,Yangtze River and Yellow River basins,and PETFAO is the best model for the remaining basins.Sensitivity analyses reveal that wind speed and sunshine duration are two important factors for decreasing EPET in most basins except in Southeast and Southwest China.The increasing EPET trend in Southeast China is mainly attributed to the reduced relative humidity.
基金Project supported by the National Natural Science Foundation of China(Grand Nos.11147158 and 11264020)the Natural Science Foundation of Jiangxi Province,China(Grand No.2010GQW0031)the Scientific Research Program of the Education Bureau of Jiangxi Province,China(Grand No.GJJ12483)
文摘Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.
基金Projects(51378131,51378403)supported by the National Natural Science Foundation of ChinaProject(2012210020203)supported by the Fundamental Research Funds for the Central Universities,China
文摘From the mathematical principles, the generalized potential theory can be employed to create constitutive model of geomaterial directly. The similar Cam-clay model, which is created based on the generalized potential theory, has less assumptions,clearer mathematical basis, and better computational accuracy. Theoretically, it is more scientific than the traditional Cam-clay models. The particle flow code PFC3 D was used to make numerical tests to verify the rationality and practicality of the similar Cam-clay model. The verification process was as follows: 1) creating the soil sample for numerical test in PFC3 D, and then simulating the conventional triaxial compression test, isotropic compression test, and isotropic unloading test by PFC3D; 2)determining the parameters of the similar Cam-clay model from the results of above tests; 3) predicting the sample's behavior in triaxial tests under different stress paths by the similar Cam-clay model, and comparing the predicting results with predictions by the Cam-clay model and the modified Cam-clay model. The analysis results show that the similar Cam-clay model has relatively high prediction accuracy, as well as good practical value.
基金Supported by the National Natural Science Foundation of China (No. 29776004) and the National High Performance Computing Center of China for providing the Dawning 1000A computer (No. 99118).
文摘An analytical potential for cylindrical pores has been derived by introducing a variational method into the integration for the calculation of the interaction energy between the wall molecules and a test molecule, all of which are represented by Lennard-Jones potential. The model proposed gives good fit to the results from the cylindrical surface model and the pseudoatom model. To test the potential proposed rigorously, we have carried out grand canonical ensemble Monte Carlo(GCMC) simulation of nitrogen in the MCM-41 pore at 77 K, and compared the simulated adsorption isotherm with the experimental data reported in the literature. The simulated isotherm from our model is in almost qualitative agreement with experiment. Consequently, the model proposed provides an explicit and accurate description of cylindrical pores represented by the Lennard-Jones potential. Moreover, the model can be easily applied to a variety of cylindrical pores, ranging from cylindrical surface to finite thickness walls, in both theoretical studies and computer simulations.
基金The project supported by National Natural Science Foundation of China under Grant No.10675054
文摘The quark potential model is used to investigate the low-energy elastic scattering of πN system. The model potential consists of the t-channel and s-channel one-gluon exchange potentials and the harmonic oscillator confining potential. By means of the resonating group method, a nonlocal effective potential for the πN system is derived from the interquark potentials and used to calculate the πN elastic scattering phase shifts. By considering the effect of QCD renormalization, the suppression of the spin-orbital coupling and the contribution of the color octet of the clusters (qq) and (qqq), the numerical results are in fairly good agreement with the experimental data. The same model and method are employed to investigate the possible πN resonances. For this purpose, the resonating group equation is transformed into a standard Schrodinger equation in which the nonlocal effective πN interaction potential is included. Solving the Schrodinger equation by the variational method, we are able to reproduce the masses of some currently concerned πN resonances.
基金Project supported by the National Natural Science Foundation of China (Grant No 10674112) and the Young Teachers Foundation of Northwest Normal University (Grant No NWNU-QN-04-25).
文摘Using the numerical solution of the time-dependent SchrSdinger equation of a one-dimensional model atom in a two-colour laser field, we have investigated the effects of the potential models on coherent control of atomic multiphoton ionization. It is found that the photoelectron spectra are obviously different for the long-range (Coulomb-like) and short-range (with no excited bound states) potential model atoms, which are produced by two-colour coherent control of atomic multiphoton ionization in a few laser cycles. Our results indicate that two-colour coherent control of atomic multiphoton ionization can be observed in simulations, depending on the choice of the model potentials.
基金supported by the China Ministry of Science and Technology (No. 2007CB209903)National Basic Research Program of China(973 Program)
文摘A set of new global phenomenological optical model potential parameters has been obtained in the mass range of target nuclei 220≤A≤260 with incident energies below 300 MeV, by simultaneously fitting the experimental data of 232Th and 23Su, and these potential parameters are analyzed and used to calculate the reaction cross sections, energy spectra and double differ- ential cross sections for p+232Th reaction. Comparison of calculated results using these potential parameters with available experimental data shows that the present form of global optical model potential could reproduce experimental data for both the neutron and the proton.
基金the Ministry of Science and Higher Education of the Republic of Kazakhstan(AP09259174)。
文摘We study radiative p^(15)N capture on the ground state of ^(16)O at stellar energies within the framework of a modified potential cluster model(MPCM)with forbidden states,including low-lying resonances.The investigation of the ^(15)N(p,γ0)^(16)O reaction includes the consideration of ^(3)S_(1) resonances due to E1 transitions and the contribution of the ^(3)P_(1) scattering wave in the p+^(15)N channel due to the ^(3)P_(1)→^(3)P_(0)M1 transition.We calculated the astrophysical low-energy S-factor,and the extrapolated S(0)turned out to be within 34.7−40.4 keV·b.The important role of the asymptotic constant(AC)for the ^(15)N(p,γ0)16O process with interfering ^(3)S_(1)(312)and ^(3)S_(1)(962)resonances is elucidated.A comparison of our calculation for the S-factor with existing experimental and theoretical data is addressed,and a reasonable agreement is found.The reaction rate is calculated and compared with the existing rates.It has negligible dependence on the variation of AC but shows a strong impact of the interference of ^(3)S_(1)(312)and ^(3)S_(1)(962)resonances in reference to the CNO Gamow windows,especially at low temperatures.We estimate the contribution of cascade transitions to the reaction rate based on the exclusive experimental data from Phys.Rev.C.85,065810(2012).The reaction rate enhancement due to the cascade transitions is observed from T_(9)>0.3 and reaches the maximum factor~1.3 at T_(9)=1.3.We present the Gamow energy window and a comparison of rates for radiative proton capture reactions ^(12)N(p,γ)^(13)O,^(13)N(p,γ)^(14)O,^(14)N(p,γ)^(15)O,and ^(15)N(p,γ)^(16)O obtained in the framework of the MPCM and provide the temperature windows,prevalence,and significance of each process.
基金Supported by the National Natural Science Foundation of China(U2067205,12205098)the National Key Research and Development Program of China(2022YFA1602403)。
文摘The consistent three-body model reaction methodology(TBMRM)proposed by J.Lee et al.[Phys.Rev.C 69,064313(2004);Phys.Rev.C 73,044608(2006);Phys.Rev.C 75,064320(2007)],which includes adopting the simple zero-range adiabatic wave approximation,constraining the single-particle potentials using modern Hartree-Fock calculations,and using global nucleon optical model potential(OMP)geometries,are widely applied in systematic studies of transfer reactions.In this study,we investigate the influence of different nucleon OMPs in extracting spectroscopic factors(SFs)from(p,d)reactions.Our study covers 32 sets of angular distribution data of(p,d)reactions on four targets and a large range of incident energies(20-200 MeV/nucleon).This study uses two semi-microscopic nucleon OMPs,i.e.,Jeukenne,Lejeune,and Mahaux(JLM)[Phys.Rev.C 16,80(1977);Phys.Rev.C 58,1118(1998)]and CTOM[Phys.Rev.C 94,034606(2016)],and a pure microscopic nucleon potential,i.e.,WLH[Phys.Rev.Lett.127,182502(2021)].The results are compared with those using the phenomenological global optical potential KD02[Nucl.Phys.A 713,231(2003)].We find that the incident energy dependence of spectroscopic factors extracted from(p,d)reactions is evidently suppressed when microscopic OMPs are employed for ^(12)C,^(28)Si,and 40Ca.In addition,spectroscopic factors extracted using the systematic microscopic optical potential CTOM based on the Dirac-Brueckner-Hartree-Fock theory are more in line with the results obtained from(e,e′p)measurements,except for 16O and ^(40)Ca at high energies(>100 MeV),necessitating an exact treatment of double-magic nuclei.The results obtained by using the pure microscopic optical potential,WLH,based on the EFT theory show the same trend as those of CTOM but are generally higher.The JLM potential,which relies on simplified nuclear matter calculations with old-fashioned bare interactions,produces results that are very similar to those of the phenomenological potential KD02.Our results indicate that modern microscopic OMPs are reliable tools for probing the nuclear structure using transfer reactions across a wide energy range.
基金Project supported by the Natural Science Foundation of Jiangsu Province,China(Grant No.BK20161278)
文摘In this paper, we made a new breakthrough, which proposes a new recursion–transform(RT) method with potential parameters to evaluate the nodal potential in arbitrary resistor networks. For the first time, we found the exact potential formulae of arbitrary m × n cobweb and fan networks by the RT method, and the potential formulae of infinite and semi-infinite networks are derived. As applications, a series of interesting corollaries of potential formulae are given by using the general formula, the equivalent resistance formula is deduced by using the potential formula, and we find a new trigonometric identity by comparing two equivalence results with different forms.
基金Ⅴ. ACKN0WLEDGMENTS This work was supported by the National Natural Science Foundation of China (No.20573064) and Ph.D. Special Research Foundation of Chinese Education Department.
文摘Based on the vibrational potential curves coupled with the minimum energy reaction path, the partial potential energy surface of the reaction I+HI→IH+I was constructed at the QCISD(T)//MP4SDQ level with pseudo potential method. And the formation mechanism of the scattering resonance states of this reaction was well interpreted with the partial potential energy surface. The scattering resonance states of this reaction should belong to Feshbach resonance because of the coupling of the vibrational mode and the translational mode. With the one-dimensional square potential well model, the resonance width and lifetime of the I+HI(v=0)→IH(v'=0)+I state-to-state reaction were calculated, which preferably explained the high-resolved threshold photodetachment spectroscopy of the IHI- anion performed by Neumark et al..
基金Project supported by the National Basic Research Program of China(Grant No.2013CB922200)the National Natural Science Foundation of China(Grant Nos.11274141,11034003,11304116,11274001,and 11247024)the Jilin Provincial Research Foundation for Basic Research,China(Grant No.20140101168JC)
文摘We systematically investigate the influence of atomic potentials on the above-threshold ionization (ATI) spectra in one-dimensional (1D) cases and compare them with the three-dimensional (3D) case by numerically solving the time-dependent Schrrdinger equation. It is found that the direct ionization plateau and the rescattering plateau of the ATI spectrum in the 3D case can be well reproduced by the 1D ATI spectra calculated from the supersolid-core potential and the soft-core potential, respectively. By analyzing the factors that affect the yield of the ATI spectrum, we propose a modified-potential with which we can reproduce the overall 3D ATI spectrum. In addition, the influence of the incident laser intensities and frequencies on the ATI spectra calculated from the proposed modified potential is studied.
文摘According to climatic, hydrological, soil and vegetation data from671 stations in China, 12 temperate zones contains 45 natural regions areidentified. In this paper, methods like migration of crop distribution , potentialproductivity, and dynamic modelling are used to research changs of naturalzones and natural regions of eco-envirotunent.
基金supported by the National Natural Science Foundation of China(Nos.52073214 and 22075211)Guangxi Natural Science Fund for Distinguished Young Scholars(No.2024GXNSFFA010008).
文摘Elucidation the relationship between electrode potentials and heterogeneous electrocatalytic reactions has attracted widespread attention.Herein we construct the well-defined Mn single-atom(MnSA)catalyst with four N-coordination through a simple thermal pyrolysis preparation method to investigate the electrode potential micro-environments effect on carbon dioxide reduction reactions(CO_(2)RR)and oxygen reduction reactions(ORR).MnSA catalysts generate higher CO production Faradaic efficiency of exceeding 90%at-0.9 V for CO_(2)RR and higher H_(2)O_(2)yield from 0.1 to 0.6 V with excellent ORR activity.Density functional theory(DFT)calculations based on constant potential models were performed to study the mechanism of MnSA on CO_(2)RR.The thermodynamic energy barrier of CO_(2)RR is lowest at-0.9 V vs.reversible hydrogen electrode(RHE).Similar DFT calculations on the H_(2)O_(2)yield of ORR showed that the H_(2)O_(2)yield at 0.2 V was higher.This study provides a reasonable explanation for the role of electrode potential micro-environments.
基金Supported in part by the National Natural Science Foundation of China(12175100,11975132)the construct program of the key discipline in Hunan province,the Research Foundation of Education Bureau of Hunan Province,China(18A237,22A0305)+4 种基金Hunan Provincial Department of Education Scientific Research Project(19A440)the Shandong Province Natural Science Foundation,China(ZR2022JQ04)the Opening Project of Cooperative Innovation Center for Nuclear Fuel Cycle Technology and Equipment,University of South China(2019KFZ10)the Innovation Group of Nuclear and Particle Physics in USC,Hunan Provincial Innovation Foundation for Postgraduate(CX20230962)Science and technology plan project of Hengyang City(202150063428).
文摘In this study,based on the framework of the Coulomb and proximity potential model(CPPM),we systematically investigate the cluster radioactivity half-lives of 26 trans-lead nuclei by considering the cluster preformation probability,which possesses a simple mass dependence on the emitted cluster according to R.Blendowske and H.Walliser[Phys.Rev.Lett.61,1930(1988)].Moreover,we investigate 28 different versions of the proximity potential formalisms,which are the most complete known proximity potential formalisms proposed to describe proton radioactivity,two-proton radioactivity,αdecay,heavy-ion radioactivity,quasi-elastic scattering,fusion reactions,and other applications.The calculated results show that the modified forms of proximity potential 1977,denoted as Prox.77-12,and proximity potential 1981,denoted as Prox.81,are the most appropriate proximity potential formalisms for the study of cluster radioactivity,as the root-mean-square deviation between experimental data and relevant theoretical results obtained is the least;both values are 0.681.For comparison,the universal decay law(UDL)proposed by Qi et al.[Phys.Rev.C 80,044326(2009)],unified formula of half-lives forαdecay and cluster radioactivity proposed by Ni et al.[Phys.Rev.C 78,044310(2008)],and scaling law(SL)in cluster radioactivity proposed by Horoi et al.[J.Phys.G 30,945(2004)]are also used.In addition,utilizing CPPM with Prox.77-12,Prox.77-1,Prox.77-2,and Prox.81,we predict the half-lives of 51 potential cluster radioactive candidates whose cluster radioactivity is energetically allowed or observed but not yet quantified in NUBASE2020.The predicted results are in the same order of magnitude as those obtained using the compared semi-empirical and/or empirical formulae.At the same time,the competition betweenαdecay and cluster radioactivity of these predicted nuclei is discussed.By comparing the half-lives,this study reveals thatαdecay predominates.