This research is intended to provide academic reference and design guidance for further studies to determine the most effective means to reduce a ship’s resistance through an air-cavity. On the basis of potential the...This research is intended to provide academic reference and design guidance for further studies to determine the most effective means to reduce a ship’s resistance through an air-cavity. On the basis of potential theory and on the assumption of an ideal and irrotational fluid, this paper drives a method for calculating air cavity formation using slender ship theory then points out the parameters directly related to the formation of air cavities and their interrelationships. Simulations showed that the formation of an air cavity is affected by cavitation number, velocity, groove geometry and groove size. When the ship’s velocity and groove structure are given, the cavitation number must be within range to form a steady air cavity. The interface between air and water forms a wave shape and could be adjusted by an air injection system.展开更多
The loess plateau is featured by a sharply undulated and remarkably incised surface. The sharp surface undulation means great variation of loess thickness. Since the loess layer exhibits significant density contrast w...The loess plateau is featured by a sharply undulated and remarkably incised surface. The sharp surface undulation means great variation of loess thickness. Since the loess layer exhibits significant density contrast with the underlying formation, a high frequency gravity anomaly with a certain magnitude will appear. The high frequency gravity anomaly can result in some difficulties for processing and interpreting the gravity data, thereby reducing the usefulness of gravity surveys in loess plateau areas. We carried out a high precision gravity survey in the SHJZ structural zone. During data processing, we applied terrain and loess corrections to effectively remove or suppress the gravity effect resulting from surface undulation and variation of loess thickness. We obtained high precision gravity data which matches well with other geophysical data. The comprehensive interpretation based on the final gravity data help to study local structure integrated with other published geophysical data.展开更多
Photodissociation of HOBr is an important step in the reaction network of the depletion of ozone in stratosphere.Here,we report the first three-dimensional potential energy surfaces for the lowest three singlet states...Photodissociation of HOBr is an important step in the reaction network of the depletion of ozone in stratosphere.Here,we report the first three-dimensional potential energy surfaces for the lowest three singlet states for HOBr,based on high level multi reference configuration interaction calculations.Quantum dynamics calculations are performed with a real wavepacket method,yielding not only absorption spectra but also internal state and angular distributions of the photodissociation fragments.Our results agree quantitatively with the measured total absorption cross sections of HOBr in the ultraviolet region and reproduce well the observed vibrationally cold and rotationally hot OH/OD fragments via photodissociation of HOBr/DOBr at 266 nm.In addition,we predict that the recoil anisotropy parameters for OH/OD are close to the limiting value of a parallel transition,suggesting a rapid dissociation process at 266 nm following an in-plane transition from the ground state(1^1A')to the 21A'state.This is consistent with the experimental conclusion derived from the measured rotational alignment.However,spin and electronic angular momenta need to be taken into account in the future to achieve a more quantitative agreement with experiment.Our work is expected to motivate further experimental investigations for this benchmark system.展开更多
The combined effects of vertical overturning circulation(VOC) zonal length scale and moist static energy(MSE)tendency zonal asymmetry on MJO phase speed were investigated based on diagnosis of ERA-Interim data over a ...The combined effects of vertical overturning circulation(VOC) zonal length scale and moist static energy(MSE)tendency zonal asymmetry on MJO phase speed were investigated based on diagnosis of ERA-Interim data over a 40-year period(1979-2019).In a key region(80°-100°E),128 MJO events were selected.It was found that the larger the VOC zonal length scale,the faster the MJO eastward propagation.The correlation coefficient between them was 0.52,exceeding the 99% confidence level.A significant positive correlation(0.59) was also identified between the phase speed and MSE tendency zonal asymmetry.A linear regression model based on the aforementioned two parameters was constructed,and the phase speed could be estimated based on the model.The correlation coefficient between the reconstructed phase speed and its observed counterpart was 0.73,exceeding the 99% confidence level with an F-test.A composite analysis of the fast and slow groups indicated that the VOC zonal length scale was modulated by the background state.An El Nino(La Ni?a)-like SST pattern and associated precipitation anomalies promoted a larger(smaller) VOC zonal length scale and thus a faster(slower)propagation speed.A sensitivity test with a reference point in a different longitudinal zone(120°-140°E) was conducted.Again,there were significant relationships between the MJO phase speed and the two parameters.The correlation between the reconstructed and observed phase speed was 0.67,exceeding the 99% confidence level.展开更多
The influence of the confining potential strength and temperature on the structures and dynamics of a two-dimensional (2D) dusty plasma system is investigated through molecular dynamic (MD) simulation. The circular sy...The influence of the confining potential strength and temperature on the structures and dynamics of a two-dimensional (2D) dusty plasma system is investigated through molecular dynamic (MD) simulation. The circular symmetric confining potential leads to the nonuniform packing of particles, that is, an inner core with a hexagon lattice surrounded by a few outer circular shells. Under the appropriate confining potential and temperature, the particle trajectories on middle shells form a series of concentric and nested hexagons due to tangential movements of particles.Mean square displacement, self-diffusion constant, pair correlation function, and the nearest bond are used to characterize the structural and dynamical properties of the system. With the increase of the confining potential, the radial and tangential movements of particles have different behaviors. With the increase of temperature, the radial and tangential motions strengthen, particle trajectories gradually become disordered, and the system gradually changes from a crystal or liquid state to a gas state.展开更多
A statistical mechanics method is proposed for calculation of potential ofmean force (PMF). In the case of solvophobic or solvophilic macroparticles immersed in solvent bathof soft sphere or Lennard-Jones particles, p...A statistical mechanics method is proposed for calculation of potential ofmean force (PMF). In the case of solvophobic or solvophilic macroparticles immersed in solvent bathof soft sphere or Lennard-Jones particles, prediction accuracy for the PMF and MF from the simplestimplementation of the proposed method, where hypernetted chain approximation is adopted forcorrelation of the macroparticle-macroparticle at infinitely dilute limit, is comparable to that ofa recent more sophisticated approach based on mixture Ornstein—Zernike integral equation / bridgefunction from fundamental measure functional. Adaptation of the present method for general complexQuids is discussed, and method for improving the accuracy is suggested. Differences and relativemerits of the present recipe compared with that based on potential distribution theory is discussed.展开更多
The reaction H+SO_(2)→OH+SO is important in the combustion and atmospheric chemistry,as well as the interstellar medium.It also represents a typical complex-forming reaction with deep complexes,serving as an ideal ca...The reaction H+SO_(2)→OH+SO is important in the combustion and atmospheric chemistry,as well as the interstellar medium.It also represents a typical complex-forming reaction with deep complexes,serving as an ideal candidate for testing various kinetics theories and providing interesting reaction dynamical phenomena.In this work,we reported a quasiclassical trajectory study of this reaction on our previously developed accurate full-dimensional potential energy surface.The experimental thermal rate coefficients over the temperature range 1400 K≤T≤2200 K were well reproduced.For the reactant SO_(2)being sampled at the ground ro-vibrational state,the calculated integral cross sections increased slightly along the collision energy ranging from 31.0 kcal/mol to 40.0 kcal/mol,and then became essentially flat at the collision energy within 40.0−55.0 kcal/mol.The product angular distributions are almost symmetric with nearly identical backward-forward double peak structure.The products OH and SO vibrational state distributions were also analyzed.展开更多
In this paper, we study the dynamic behavior and quasi-energy spectrum of multiband superlattice Bloch electrons in quantum kicked potential. We show analytically and numerically the avoided crossing and band suppress...In this paper, we study the dynamic behavior and quasi-energy spectrum of multiband superlattice Bloch electrons in quantum kicked potential. We show analytically and numerically the avoided crossing and band suppression about the quasi-energy spectrum, the dynamic nonlocalization, and the electron oscillation behavior between two bands.展开更多
Language, reading, and reading-related tasks were administered to 148 children from lower primary (Standard 1, 2, and 3) in Kenyan schools. The aim was to investigate the literacy developmental trends across the yea...Language, reading, and reading-related tasks were administered to 148 children from lower primary (Standard 1, 2, and 3) in Kenyan schools. The aim was to investigate the literacy developmental trends across the years and establish which of the two variables, word identification skills or target language oral proficiency influenced reading comprehension performance. The results indicated that word identification skills independently influenced reading comprehension performance in both standard 2 and standard 3 classes, but target language oral skills did not. Further, the analysis of invented spelling task performance revealed evidence of transfer of alphabetic coding skills of first language to English orthography. The spelling errors reflected letter-sound patterns not found in English orthography. Analysis of the miscues in the spelling task revealed that children rely on first language phonological processes to spell target language unfamiliar words as long the languages have a common alphabetic system.展开更多
The revised new iterative method for solving the ground state of Schroedingerequation is deduced. Based on Green functions defined by quadratures along a single trajectory thisiterative method is applied to solve the ...The revised new iterative method for solving the ground state of Schroedingerequation is deduced. Based on Green functions defined by quadratures along a single trajectory thisiterative method is applied to solve the ground state of the double-well potential. The result iscompared to the one based on the original iterative method. The limitation of the asymptoticexpansion is also discussed.展开更多
Complex-forming reactions widely exist in gas-phase chemical reactions. Various complexforming bimolecular reactions have been investigated and interesting phenomena have been discovered. The complex-forming reactions...Complex-forming reactions widely exist in gas-phase chemical reactions. Various complexforming bimolecular reactions have been investigated and interesting phenomena have been discovered. The complex-forming reactions usually have small or no barrier in the entrance channel, which leads to obvious differences in kinetic and dynamic characteristics compared with direct reactions. Theoretically, quantum state-resolved reaction dynamics can provide the most detailed microscopic dynamic mechanisms and is now feasible for a direct reaction with only one potential barrier. However, it is of great challenge to construct accurate potential energy surfaces and perform accurate quantum dynamics calculations for a complex polyatomic reaction involving deep potential wells and multi-channels. This paper reviews the most recent progress in two prototypical oxyhydrogen complex-forming reaction systems, HO2 and HO3, which are significant in combustion, atmospheric, and interstellar chemistry. We will present a brief survey of both computational and experimental work and emphasize on some unsolved problems existing in these systems.展开更多
A new diabatic potential energy matrix(PEM)of the coupled~^(1)ππ^(*)and~1πσ*states for the~1πσ*-mediated photodissociation of thiophenol was constructed using a neural network(NN)approach.The diabatization of th...A new diabatic potential energy matrix(PEM)of the coupled~^(1)ππ^(*)and~1πσ*states for the~1πσ*-mediated photodissociation of thiophenol was constructed using a neural network(NN)approach.The diabatization of the PEM was specifically achieved by our recent method[Chin.J.Chem.Phys.34,825(2021)],which was based on adiabatic energies without the associated costly derivative couplings.The equation of motion coupled cluster with single and double excitations(EOM-CCSD)method was employed to compute adiabatic energies of two excited states in this work due to its high accuracy,simplicity,and efficiency.The PEM includes three dimensionalities,namely the S-H stretch,C-S-H bend,and C-C-S-H torsional coordinates.The root mean square errors of the NN fitting for the S1 and S2 states are 0.89 and 1.33 me V,respectively,suggesting the high accuracy of the NN method as expected.The calculated lifetimes of the S1 vibronic 00 and31 states are found to be in reasonably good agreement with available theoretical and experimental results,which validates the new EOM-CCSD-based PEM fitted by the NN approach.The combination of the diabatization scheme solely based on the adiabatic energies and the use of EOM-CCSD method makes the construction of reliable diabatic PEM quite simple and efficient.展开更多
Chemical potentials of charged hard-dumbbell fluids are obtained by Monte Carlo simulations using Widom's test-particle method, corresponding compressibility factors are achieved by integration of chemical potenti...Chemical potentials of charged hard-dumbbell fluids are obtained by Monte Carlo simulations using Widom's test-particle method, corresponding compressibility factors are achieved by integration of chemical potentials at different densities. A molecular thermodynamic model is also developed for these charged hard-dumbbell fluids where the residual Helmholtz function is composed of two terms: a reference term responsible for the charged hard spheres and a bonding contribution measuring the sticky interactions between positive and negative hard ions.Model predictions are in good agreement with simulation results.展开更多
基金the Sustention of the Ministry of Education for Excellent Homecoming Researchers.
文摘This research is intended to provide academic reference and design guidance for further studies to determine the most effective means to reduce a ship’s resistance through an air-cavity. On the basis of potential theory and on the assumption of an ideal and irrotational fluid, this paper drives a method for calculating air cavity formation using slender ship theory then points out the parameters directly related to the formation of air cavities and their interrelationships. Simulations showed that the formation of an air cavity is affected by cavitation number, velocity, groove geometry and groove size. When the ship’s velocity and groove structure are given, the cavitation number must be within range to form a steady air cavity. The interface between air and water forms a wave shape and could be adjusted by an air injection system.
文摘The loess plateau is featured by a sharply undulated and remarkably incised surface. The sharp surface undulation means great variation of loess thickness. Since the loess layer exhibits significant density contrast with the underlying formation, a high frequency gravity anomaly with a certain magnitude will appear. The high frequency gravity anomaly can result in some difficulties for processing and interpreting the gravity data, thereby reducing the usefulness of gravity surveys in loess plateau areas. We carried out a high precision gravity survey in the SHJZ structural zone. During data processing, we applied terrain and loess corrections to effectively remove or suppress the gravity effect resulting from surface undulation and variation of loess thickness. We obtained high precision gravity data which matches well with other geophysical data. The comprehensive interpretation based on the final gravity data help to study local structure integrated with other published geophysical data.
基金supported by the National Key R&D Program of China (2017YFA0303500)Anhui Initiative in Quantum Information Technologies(AHY090200).
文摘Photodissociation of HOBr is an important step in the reaction network of the depletion of ozone in stratosphere.Here,we report the first three-dimensional potential energy surfaces for the lowest three singlet states for HOBr,based on high level multi reference configuration interaction calculations.Quantum dynamics calculations are performed with a real wavepacket method,yielding not only absorption spectra but also internal state and angular distributions of the photodissociation fragments.Our results agree quantitatively with the measured total absorption cross sections of HOBr in the ultraviolet region and reproduce well the observed vibrationally cold and rotationally hot OH/OD fragments via photodissociation of HOBr/DOBr at 266 nm.In addition,we predict that the recoil anisotropy parameters for OH/OD are close to the limiting value of a parallel transition,suggesting a rapid dissociation process at 266 nm following an in-plane transition from the ground state(1^1A')to the 21A'state.This is consistent with the experimental conclusion derived from the measured rotational alignment.However,spin and electronic angular momenta need to be taken into account in the future to achieve a more quantitative agreement with experiment.Our work is expected to motivate further experimental investigations for this benchmark system.
基金jointly supported by the National Nature Science Foundation of China [grant number 42088101]NOAA [grant number NA18OAR4310298]+2 种基金the National Science Foundation (United States)[grant number AGS-2006553]the Educational Commission of Anhui Province of China [grant numbers KJ2021A1079 and KJ2021A1078]the Science and technology project of Chuzhou City of China [grant number 2021ZD007]。
文摘The combined effects of vertical overturning circulation(VOC) zonal length scale and moist static energy(MSE)tendency zonal asymmetry on MJO phase speed were investigated based on diagnosis of ERA-Interim data over a 40-year period(1979-2019).In a key region(80°-100°E),128 MJO events were selected.It was found that the larger the VOC zonal length scale,the faster the MJO eastward propagation.The correlation coefficient between them was 0.52,exceeding the 99% confidence level.A significant positive correlation(0.59) was also identified between the phase speed and MSE tendency zonal asymmetry.A linear regression model based on the aforementioned two parameters was constructed,and the phase speed could be estimated based on the model.The correlation coefficient between the reconstructed phase speed and its observed counterpart was 0.73,exceeding the 99% confidence level with an F-test.A composite analysis of the fast and slow groups indicated that the VOC zonal length scale was modulated by the background state.An El Nino(La Ni?a)-like SST pattern and associated precipitation anomalies promoted a larger(smaller) VOC zonal length scale and thus a faster(slower)propagation speed.A sensitivity test with a reference point in a different longitudinal zone(120°-140°E) was conducted.Again,there were significant relationships between the MJO phase speed and the two parameters.The correlation between the reconstructed and observed phase speed was 0.67,exceeding the 99% confidence level.
基金the National Natural Science Foundation of China under
文摘The influence of the confining potential strength and temperature on the structures and dynamics of a two-dimensional (2D) dusty plasma system is investigated through molecular dynamic (MD) simulation. The circular symmetric confining potential leads to the nonuniform packing of particles, that is, an inner core with a hexagon lattice surrounded by a few outer circular shells. Under the appropriate confining potential and temperature, the particle trajectories on middle shells form a series of concentric and nested hexagons due to tangential movements of particles.Mean square displacement, self-diffusion constant, pair correlation function, and the nearest bond are used to characterize the structural and dynamical properties of the system. With the increase of the confining potential, the radial and tangential movements of particles have different behaviors. With the increase of temperature, the radial and tangential motions strengthen, particle trajectories gradually become disordered, and the system gradually changes from a crystal or liquid state to a gas state.
文摘A statistical mechanics method is proposed for calculation of potential ofmean force (PMF). In the case of solvophobic or solvophilic macroparticles immersed in solvent bathof soft sphere or Lennard-Jones particles, prediction accuracy for the PMF and MF from the simplestimplementation of the proposed method, where hypernetted chain approximation is adopted forcorrelation of the macroparticle-macroparticle at infinitely dilute limit, is comparable to that ofa recent more sophisticated approach based on mixture Ornstein—Zernike integral equation / bridgefunction from fundamental measure functional. Adaptation of the present method for general complexQuids is discussed, and method for improving the accuracy is suggested. Differences and relativemerits of the present recipe compared with that based on potential distribution theory is discussed.
基金supported by the National Natural Science Foundation of China(No.21973009)Chongqing Municipal Natural Science Foundation(No.cstc2019jcyj-msxm X0087)。
文摘The reaction H+SO_(2)→OH+SO is important in the combustion and atmospheric chemistry,as well as the interstellar medium.It also represents a typical complex-forming reaction with deep complexes,serving as an ideal candidate for testing various kinetics theories and providing interesting reaction dynamical phenomena.In this work,we reported a quasiclassical trajectory study of this reaction on our previously developed accurate full-dimensional potential energy surface.The experimental thermal rate coefficients over the temperature range 1400 K≤T≤2200 K were well reproduced.For the reactant SO_(2)being sampled at the ground ro-vibrational state,the calculated integral cross sections increased slightly along the collision energy ranging from 31.0 kcal/mol to 40.0 kcal/mol,and then became essentially flat at the collision energy within 40.0−55.0 kcal/mol.The product angular distributions are almost symmetric with nearly identical backward-forward double peak structure.The products OH and SO vibrational state distributions were also analyzed.
文摘In this paper, we study the dynamic behavior and quasi-energy spectrum of multiband superlattice Bloch electrons in quantum kicked potential. We show analytically and numerically the avoided crossing and band suppression about the quasi-energy spectrum, the dynamic nonlocalization, and the electron oscillation behavior between two bands.
文摘Language, reading, and reading-related tasks were administered to 148 children from lower primary (Standard 1, 2, and 3) in Kenyan schools. The aim was to investigate the literacy developmental trends across the years and establish which of the two variables, word identification skills or target language oral proficiency influenced reading comprehension performance. The results indicated that word identification skills independently influenced reading comprehension performance in both standard 2 and standard 3 classes, but target language oral skills did not. Further, the analysis of invented spelling task performance revealed evidence of transfer of alphabetic coding skills of first language to English orthography. The spelling errors reflected letter-sound patterns not found in English orthography. Analysis of the miscues in the spelling task revealed that children rely on first language phonological processes to spell target language unfamiliar words as long the languages have a common alphabetic system.
文摘The revised new iterative method for solving the ground state of Schroedingerequation is deduced. Based on Green functions defined by quadratures along a single trajectory thisiterative method is applied to solve the ground state of the double-well potential. The result iscompared to the one based on the original iterative method. The limitation of the asymptoticexpansion is also discussed.
基金supported by the National Natural Science Foundation of China (No.91641104, No.21733006, and No.21590802)
文摘Complex-forming reactions widely exist in gas-phase chemical reactions. Various complexforming bimolecular reactions have been investigated and interesting phenomena have been discovered. The complex-forming reactions usually have small or no barrier in the entrance channel, which leads to obvious differences in kinetic and dynamic characteristics compared with direct reactions. Theoretically, quantum state-resolved reaction dynamics can provide the most detailed microscopic dynamic mechanisms and is now feasible for a direct reaction with only one potential barrier. However, it is of great challenge to construct accurate potential energy surfaces and perform accurate quantum dynamics calculations for a complex polyatomic reaction involving deep potential wells and multi-channels. This paper reviews the most recent progress in two prototypical oxyhydrogen complex-forming reaction systems, HO2 and HO3, which are significant in combustion, atmospheric, and interstellar chemistry. We will present a brief survey of both computational and experimental work and emphasize on some unsolved problems existing in these systems.
基金supported by the National Natural Science Foundation of China(No.22073073)the Startup Foundation of Northwest UniversityThe Double First-Class University Construction Project of Northwest University。
文摘A new diabatic potential energy matrix(PEM)of the coupled~^(1)ππ^(*)and~1πσ*states for the~1πσ*-mediated photodissociation of thiophenol was constructed using a neural network(NN)approach.The diabatization of the PEM was specifically achieved by our recent method[Chin.J.Chem.Phys.34,825(2021)],which was based on adiabatic energies without the associated costly derivative couplings.The equation of motion coupled cluster with single and double excitations(EOM-CCSD)method was employed to compute adiabatic energies of two excited states in this work due to its high accuracy,simplicity,and efficiency.The PEM includes three dimensionalities,namely the S-H stretch,C-S-H bend,and C-C-S-H torsional coordinates.The root mean square errors of the NN fitting for the S1 and S2 states are 0.89 and 1.33 me V,respectively,suggesting the high accuracy of the NN method as expected.The calculated lifetimes of the S1 vibronic 00 and31 states are found to be in reasonably good agreement with available theoretical and experimental results,which validates the new EOM-CCSD-based PEM fitted by the NN approach.The combination of the diabatization scheme solely based on the adiabatic energies and the use of EOM-CCSD method makes the construction of reliable diabatic PEM quite simple and efficient.
基金Supported bv the National Natural Science Foundation of China (No.29736170, 29876006).
文摘Chemical potentials of charged hard-dumbbell fluids are obtained by Monte Carlo simulations using Widom's test-particle method, corresponding compressibility factors are achieved by integration of chemical potentials at different densities. A molecular thermodynamic model is also developed for these charged hard-dumbbell fluids where the residual Helmholtz function is composed of two terms: a reference term responsible for the charged hard spheres and a bonding contribution measuring the sticky interactions between positive and negative hard ions.Model predictions are in good agreement with simulation results.