The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La a...The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.展开更多
This paper studies the vibrational nonlinear dynamics of nitrous oxide with Fermi coupling between the symmetric stretching and bending coordinates by classical dynamical potential approach. This is a global approach ...This paper studies the vibrational nonlinear dynamics of nitrous oxide with Fermi coupling between the symmetric stretching and bending coordinates by classical dynamical potential approach. This is a global approach in the sense that the overall dynamics is evidenced by the classical nonlinear variables such as the fixed points and the focus are on a set of levels instead of individual ones. The dynamics of nitrous oxide is demonstrated to be not so much dependent on the excitation energy. Moreover, the localized bending mode is shown to be ubiquitous in all the energy range studied.展开更多
The vibrational dynamics of HOCl and HOBr between bending and OC1/OBr stretching coordinates with anharmonieity and Fermi coupling is studied with the classical dynamical potential approach. The quantal vibrational dy...The vibrational dynamics of HOCl and HOBr between bending and OC1/OBr stretching coordinates with anharmonieity and Fermi coupling is studied with the classical dynamical potential approach. The quantal vibrational dynamics is mostly mapped out by the classical nonlinear variables such as fixed points, except for the state energies, which are quantized. This approach is global in the sense that the focus is on a set of levels instead of individual ones. The dynamics of HOBr is demonstrated to be less complicated. The localized modes along the OCl/OBr stretching coordinates are also shown to have O-Br bonds more prone to dissociation.展开更多
BACKGROUND： Stathmin is a ubiquitous cytosolic regulatory phosphoprotein and is overexpressed in different human malignancies. The main physiological function of stathmin is to interfere with microtubule dynamics by ...BACKGROUND： Stathmin is a ubiquitous cytosolic regulatory phosphoprotein and is overexpressed in different human malignancies. The main physiological function of stathmin is to interfere with microtubule dynamics by promoting depolymerization of microtubules or by preventing polymerization of tubulin heterodimers. Stathmin plays important roles in regulating many cellular functions as a result of its microtubuledestabilizing activity. Currently, the critical roles of stathmin in cancer cells, as well as in lymphocytes have been valued. This review discusses stathmin and microtubule dynamics in cancer development, and hypothesizes their possible relationship with epithelial-mesenchymal transition（EMT）.DATA SOURCES： A PubMed search using such terms as ＂stathmin＂, ＂microtubule dynamics＂, ＂epithelial-mesenchymal transition＂, ＂EMT＂, ＂malignant potential＂ and ＂cancer＂ was performed to identify relevant studies published in English.More than 100 related articles were reviewed.RESULTS： The literature clearly documented the relationship between stathmin and its microtubule-destabilizing activity of cancer development. However, the particular mechanism is poorly understood. Microtubule disruption is essential for EMT, which is a crucial process during cancer development. As a microtubule-destabilizing protein, stathmin may promote malignant potential in cancer cells by initiating EMT.CONCLUSIONS： We propose that there is a stathminmicrotubule dynamics-EMT（S-M-E） axis during cancer development. By this axis, stathmin together with itsmicrotubule-destabilizing activity contributes to EMT, which stimulates the malignant potential in cancer cells.展开更多
The highly excited vibrational levels of HCO in the electronic ground state, X^1A＇, are employed to determine the coefficients of an algebraic Hamiltonian, by which the dynamical potential is derived and shown to be ...The highly excited vibrational levels of HCO in the electronic ground state, X^1A＇, are employed to determine the coefficients of an algebraic Hamiltonian, by which the dynamical potential is derived and shown to be very useful for interpreting the intramolecular vibrational relaxation （IVR） which operates via the HCO bending motion. The IVR inhibits the dissociation of H atom and enhances the stochastic degree of dynamical character. This approach is from a global viewpoint on a series of levels classified by the polyad number which is a constant of motion in a certain dynamical domain. In this way, the seemingly complicated level structure shows very regular picture, dynamically.展开更多
We theoretically and numerically study the propagation dynamics of a Gaussian beam modeled by the fractional Schrodinger equation with different dynamic linear potentials. For the limited case α = 1(α is the Lé...We theoretically and numerically study the propagation dynamics of a Gaussian beam modeled by the fractional Schrodinger equation with different dynamic linear potentials. For the limited case α = 1(α is the Lévy index) in the momentum space, the beam suffers a frequency shift which depends on the applied longitudinal modulation and the involved chirp. While in the real space, by precisely controlling the linear chirp, the beam will exhibit two different evolution characteristics: one is the zigzag trajectory propagation induced by multi-reflection occurring at the zeros of spatial spectrum,the other is diffraction-free propagation. Numerical simulations are in full accordance with the theoretical results. Increase of the Lévy index not only results in the drift of those turning points along the transverse direction, but also leads to the delocalization of the Gaussian beam.展开更多
A catastrophic landslide occurred at Xinmo village in Maoxian County, Sichuan Province,China, on June 24, 2017. A 2.87×106 m3 rock mass collapsed and entrained the surface soil layer along the landslide path. Eig...A catastrophic landslide occurred at Xinmo village in Maoxian County, Sichuan Province,China, on June 24, 2017. A 2.87×106 m3 rock mass collapsed and entrained the surface soil layer along the landslide path. Eighty-three people were killed or went missing and more than 103 houses were destroyed. In this paper, the geological conditions of the landslide are analyzed via field investigation and high-resolution imagery. The dynamic process and runout characteristics of the landslide are numerically analyzed using a depth-integrated continuum method and Mac Cormack-TVD finite difference algorithm.Computational results show that the evaluated area of the danger zone matchs well with the results of field investigation. It is worth noting that soil sprayed by the high-speed blast needs to be taken into account for such kind of large high-locality landslide. The maximum velocity is about 55 m/s, which is consistent with most cases. In addition, the potential danger zone of an unstable block is evaluated. The potential risk area evaluated by the efficient depthintegrated continuum method could play a significant role in disaster prevention and secondary hazard avoidance during rescue operations.展开更多
Using time-dependent Ginzburg-Landau formalism,we investigate the multiple reversals of ratchet effects in an unpatterned superconducting strip by the tilted dynamic pinning potential.In the case of collinear sliding ...Using time-dependent Ginzburg-Landau formalism,we investigate the multiple reversals of ratchet effects in an unpatterned superconducting strip by the tilted dynamic pinning potential.In the case of collinear sliding potential and Lorentz force,vortices are always confined in the channels induced by sliding potential.However,due to the inclination angle of sliding pinning potential with respect to the Lorentz force,vortices could be driven out of the channels,and unexpected results with multiple reversals of vortex rectifications are observed.The mechanism of multiple reversals of vortex rectifications is explored by analyzing different vortex motion scenarios with increasing ac current amplitudes.The multiple reversals of transverse and longitudinal ratchet effects can be highly controlled by ac amplitude and dynamic pinning velocity.What's more,at certain large current the ratchet effect reaches strongest within a wide range of pinning sliding velocity.展开更多
Analysis of rotorcraft dynamics requires solution of the rotor induced flow field.Often,the appropriate model to be used for induced flow is nonlinear potential flow theory（which is the basis of vortex-lattice method...Analysis of rotorcraft dynamics requires solution of the rotor induced flow field.Often,the appropriate model to be used for induced flow is nonlinear potential flow theory（which is the basis of vortex-lattice methods）.These nonlinear potential flow equations sometimes must be solved in real time––such as for real-time flight simulation,when observers are needed for controllers,or in preliminary design computations.In this paper,the major effects of nonlinearities on induced flow are studied for lifting rotors in low-speed flight and hover.The approach is to use a nonlinear statespace model of the induced flow based on a Galerkin treatment of the potential flow equations.展开更多
A high strength chemical industry wastewater was assessed for its impact on anaerobic microbial com- munity dynamics and consequently mesophilic methane generation. Cumulative methane production was 251 mL/g total che...A high strength chemical industry wastewater was assessed for its impact on anaerobic microbial com- munity dynamics and consequently mesophilic methane generation. Cumulative methane production was 251 mL/g total chemical oxygen demand removed at standard temperature and pressure at the end of 30 days experimental period with a highest recorded methane percentage of 80.6% of total biogas volume. Volatile fatty acids （VFAs） analysis revealed that acetic acid was the major intermediate VFAs produced with propionic acid accumulating over the experimental period. Quantitative analysis of microbial communities in the test and control groups with quantitative real time polymerase chain reaction highlighted that in the test group, Eubacteria （96.3%） was dominant in comparison with methanogens （3.7%）. The latter were dominated by Methanomicrobiales and Methanobacteriales while in test groups increased over the experimental period, reaching a maximum on day 30. Denaturing gradient gel electrophoresis profile was performed, targeting the 16S rRNA gene of Eubacteria and Archaea, with the DNA samples extracted at 3 different time points from the test groups. A phylogenetic tree was constructed for the sequences using the neighborhood joining method. The analysis revealed that the presence of organisms resembling Syntrophomonadaceae could have contributed to increased production of acetic and propionic acid intermediates while decrease of organisms resembling Pelotomaculum sp. could have most likely contributed to accumulation of propionic acid. This study suggested that the degradation of organic components within the high strength industrial wastewater is closely linked with the activity of certain niche microbial communities within eubacteria and methanogens.展开更多
The interfacial proton transfer(PT)reaction on the metal oxide surface is an important step in many chemical processes including photoelectrocatalytic water splitting,dehydrogenation,and hydrogen storage.The investiga...The interfacial proton transfer(PT)reaction on the metal oxide surface is an important step in many chemical processes including photoelectrocatalytic water splitting,dehydrogenation,and hydrogen storage.The investigation of the PT process,in terms of thermodynamics and kinetics,has received considerable attention,but the individual free energy barriers and solvent effects for different PT pathways on rutile oxide are still lacking.Here,by applying a combination of ab initio and deep potential molecular dynamics methods,we have studied interfacial PT mechanisms by selecting the rutile SnO_(2)(110)/H_(2)O interface as an example of an oxide with the characteristic of frequently interfacial PT processes.Three types of PT pathways among the interfacial groups are found,i.e.,proton transfer from terminal adsorbed water to bridge oxygen directly(surface-PT)or via a solvent water(mediated-PT),and proton hopping between two terminal groups(adlayer PT).Our simulations reveal that the terminal water in mediated-PT prefers to point toward the solution and forms a shorter H-bond with the assisted solvent water,leading to the lowest energy barrier and the fastest relative PT rate.In particular,it is found that the full solvation environment plays a crucial role in water-mediated proton conduction,while having little effect on direct PT reactions.The PT mechanisms on aqueous rutile oxide interfaces are also discussed by comparing an oxide series composed of SnO_(2),TiO_(2),and IrO_(2).Consequently,this work provides valuable insights into the ability of a deep neural network to reproduce the ab initio potential energy surface,as well as the PT mechanisms at such oxide/liquid interfaces,which can help understand the important chemical processes in electrochemistry,photoelectrocatalysis,colloid science,and geochemistry.展开更多
In a previous study [A.H.Al-Ghamdi et al.,JTUSCI 16(2022) 1026],we comprehensively analyzed elastic scattering angular distributions(ADs) for the ^(7)Li+^(^(28))Si system.This analysis aimed to identify the types of t...In a previous study [A.H.Al-Ghamdi et al.,JTUSCI 16(2022) 1026],we comprehensively analyzed elastic scattering angular distributions(ADs) for the ^(7)Li+^(^(28))Si system.This analysis aimed to identify the types of threshold anomaly,specifically normal and breakup,by examining the energy dependence of volume integrals across various interaction potentials.In the present study,we extended this previous research by investigating the effects of^(7)Li breakup into a valence particle(triton) orbiting a core(alpha) in the context of a^(28)Si target,as well as the influence of the^(28)Si(^(7)Li,α)31P triton transfer reaction on the elastic ADs of the^(7)Li+^(28)Si system.The results demonstrate the significance of coupling to the^(7)Li breakup channel and its subsequent impact on the elastic scattering channel.This strong coupling generates a dynamic polarization potential(DPP),leading to a reduction in potential strengths.A semi-microscopic DPP approach was used to model this effect,employing the continuum discretized coupled channels(CDCC) method.An effective potential(Ueff),considered as the sum of cluster folding and dynamic polarization potentials,was generated using the trivially equivalent local potential(TELP) approach and successfully employed to reproduce the^(7)Li+^(28)Si AD data.Fu rthermore,the analysis was broadened to assess the effect of the triton stripping reaction,^(28)Si(^(7)Li,α)31P,on the elastic ^(7)Li+^(28)Si scattering.展开更多
In this paper, thermoelastic problem of onedimensional copper rod under thermal shock is simulated using molecular dynamics method by adopting embedded atom method potential. The rod is on axis x, the left outermost s...In this paper, thermoelastic problem of onedimensional copper rod under thermal shock is simulated using molecular dynamics method by adopting embedded atom method potential. The rod is on axis x, the left outermost surface of which is traction free and the right outermost surface is fixed. Free boundary condition is imposed on the outermost surfaces in direction y and z. The left and right ends of the rod are subjected to hot and cold baths, respectively. Temperature, displacement and stress distributions are obtained along the rod at different moments, which are shown to be limited in the mobile region, indicating that the heat propagation speed is limited rather than infinite. This is consistent with the prediction given by generalized thermoelastic theory. From simulation results we find that the speed of heat conduction is the same as the speed of thermal stress wave. In the present paper, the simulations are conducted using the large-scale atomic/molecular massively parallel simulator and completed visualization software.展开更多
At present,shale gas exploration and development in China is faced with some problems,such as the imperfect evaluation system of reservoir effectiveness and the limitations of reservoir evaluation system on efficient d...At present,shale gas exploration and development in China is faced with some problems,such as the imperfect evaluation system of reservoir effectiveness and the limitations of reservoir evaluation system on efficient development of shale gas.In order to improve the content and the standard of reservoir evaluation,this paper analyzed the shortcomings and challenges in the static evaluation of shale gas reservoirs on the basis of existing reservoir evaluation,and established a method for evaluating shale gas reservoir effectiveness and a scheme for classifying pore systems.Then,the dynamic evaluation parameters after shale fracturing and their effects on drainage and production measures were discussed.In addition,the potential evaluation parameters of“automatic mitigating water blocking”were studied,and a comprehensive reservoir evaluation system of“staticedynamic”combination was established.And the following research results were obtained.First,new challenges to the shale gas reservoir evaluation are emerged as the lack of in-depth study on“reservoir effectiveness,dynamic evaluation parameter system after fracturing and drainage and production measures after fracturing”,which leads to the serious lag of existing shale gas reservoir evaluation system behind production.Second,the evaluation of reservoir effectiveness is mainly presented as the evaluation on the lower limit of effective porosity,and is embodied in the influence of clay bound water and unconnected pores on the development of shale gas.Third,the development of shale gas reservoir evaluation follows the trend of refining the static reservoir evaluation parameters,defining the potential evaluation indexes of“automatic mitigating water blocking”and establishing the reservoir comprehensive evaluation system of“staticedynamic”combination.Fourth,a post-frac dynamic evaluation system is determined for the potential evaluation indexes of“automatic mitigating water blocking”(e.g.,wettability,water imbibition retention capacity,water imbibition expansion mode,expansion rate,and water imbibition cracking capacity).Fifth,a reservoir evaluation idea is put forward that“static evaluation of shale gas reservoir is the foundation and postfrac dynamic evaluation is the complement”,and a comprehensive reservoir evaluation system is established of“staticedy-namic”combination suitable for the evaluation of marine shale gas reservoirs in China.展开更多
The critical lengths of an oscillator based on double-walled carbon nanotubes(DWCNTs)are studied by energy minimization and molecular dynamics simulation.Van der Waals(vdW)potential energy in DWCNTs is shown to be cha...The critical lengths of an oscillator based on double-walled carbon nanotubes(DWCNTs)are studied by energy minimization and molecular dynamics simulation.Van der Waals(vdW)potential energy in DWCNTs is shown to be changed periodically with the lattice matching of the inner and outer tubes by using atomistic models with energy minimization method.If the coincidence length between the inner and outer tubes is long enough,the restoring force cannot drive the DWCNT to slide over the vdW potential barrier to assure the DWCNT acts as an oscillator.The critical coincidence lengths of the oscillators are predicted by a very simple equation and then confirmed with energy minimization method for both the zigzag/zigzag system and the armchair/armchair system.The critical length of the armchair/armchair system is much larger than that of the zigzag/zigzag system.The vdW potential energy fluctuation of the armchair/armchair system is weaker than that of the zigzag/zigzag system.So it is easier to slide over the barrier for the armchair/armchair system.The critical lengths of zigzag/zigzag DWCNTbased oscillator are found increasing along with temperature,by molecular dynamics simulations.展开更多
The single-layer black phosphorus is characterized by its puckered configuration that pos- sesses the hinge-like behavior, which leads to the highly anisotropic in-plane Poisson＇s ratios and the negative out-of-plane...The single-layer black phosphorus is characterized by its puckered configuration that pos- sesses the hinge-like behavior, which leads to the highly anisotropic in-plane Poisson＇s ratios and the negative out-of-plane Poisson＇s ratio. We demonstrate that the hinge-like mechanism can be described by the angle-angle cross interaction, which, combined with the bond stretching and angle bending interactions, is able to provide a good description for the mechanical properties of single-layer black phosphorus. We also propose a nonlinear angle-angle cross interaction, which follows the form of Stillinger-Weber potential and can be advantageous for molecular dynamics simulations of single-layer black phosphorus under large deformation.展开更多
This study investigates the interannual relationship between El Nino-Southern Oscillation(ENSO)and tropical cyclone(TC)genesis potential(measured by the Dynamic Genesis Potential Index or DGPI)over the Southwest India...This study investigates the interannual relationship between El Nino-Southern Oscillation(ENSO)and tropical cyclone(TC)genesis potential(measured by the Dynamic Genesis Potential Index or DGPI)over the Southwest Indian Ocean(SWIO)and its modulation by the Interdecadal Pacific Oscillation(IPO)during 1959-2020 based on observation and reanalysis.Results show that DGPI can well capture the spatial distribution and seasonal cycle of TC genesis over the SWIO.A positive correlation is found between ENSO and the SWIODGPI on interannual timescales,with higher(lower)DGPI and increased(decreased)TC occurrence frequency during El Nino(La Nina)years,indicating an important role of ENSO in modulating TC activity in the SWIO.Further analyses show that ENSO favors the SWIO TC genesis primarily through modulating vertical wind shear and upward motion.Furthermore,the interannual relationship between ENSO and the SWIO DGPI also exhibits remarkable interdecadal variations that are likely modulated by the IPO with strong(weak)correlation in positive(negative)IPO phases.This is because the ENSO-driven anomalies of vertical wind shear,upward motion,and low-level vorticity are larger under positive IPO phases than its negative phases,which favor the sensitivity of the SWIO TC genesis to ENSO and thus promote a higher correlation between the two.These findings highlight the importance of considering interdecadal variability when assessing the ENSO-TC relationship over the SWIO and contribute to improving seasonal prediction of TCs in the region.展开更多
The impact of climate change on maize potential productivity and the potential productivity gap in Southwest China（SWC） are investigated in this paper.We analyze the impact of climate change on the photosynthetic,li...The impact of climate change on maize potential productivity and the potential productivity gap in Southwest China（SWC） are investigated in this paper.We analyze the impact of climate change on the photosynthetic,light-temperature,and climatic potential productivity of maize and their gaps in SWC,by using a crop growth dynamics statistical method.During the maize growing season from 1961 to 2010,minimum temperature increased by 0.20℃ per decade（p 〈 0.01） across SWC.The largest increases in average and minimum temperatures were observed mostly in areas of Yunnan Province.Growing season average sunshine hours decreased by 0.2 h day^（-1） per decade（p 〈 0.01） and total precipitation showed an insignificant decreasing trend across SWC.Photosynthetic potential productivity decreased by 298 kg ha^（-1）per decade（p 〈 0.05）.Both light-temperature and climatic potential productivity decreased（p 〈 0.05） in the northeast of SWC,whereas they increased（p 〈 0.05） in the southwest of SWC.The gap between lighttemperature and climatic potential productivity varied from 12 to 2729 kg ha^（-1）,with the high value areas centered in northern and southwestern SWC.Climatic productivity of these areas reached only 10%-24%of the light-temperature potential productivity,suggesting that there is great potential to increase the maize potential yield by improving water management in these areas.In particular,the gap has become larger in the most recent 10 years.Sensitivity analysis shows that the climatic potential productivity of maize is most sensitive to changes in temperature in SWC.The findings of this study are helpful for quantification of irrigation water requirements so as to achieve maximum yield potentials in SWC.展开更多
The effects of breakup reactions on elastic and α-production channels for the ^6Li＋^116Sn system have been investigated at energies below and near the Coulomb barrier. The angular distributions of α-particle produc...The effects of breakup reactions on elastic and α-production channels for the ^6Li＋^116Sn system have been investigated at energies below and near the Coulomb barrier. The angular distributions of α-particle production differential cross sections have been obtained at several projectile energies between 22 and 40 MeV. The measured breakup α-particle differential cross sections and elastic scattering angular distributions have been compared with the predictions of continuum-discretized coupled channels（CDCC） calculations. The influence of breakup coupling has also been investigated by extracting dynamic polarization potentials（DPP） from the CDCC calculations. From the predictions of CDCC calculations the relative importance of the nuclear, Coulomb, and total breakup contributions have also been investigated. The nuclear breakup couplings are observed to play an important role in comparison to the Coulomb breakup for the direct breakup mechanisms associated in the reaction of ~6Li projectile with ^（116）Sn target nuclei. The influence of strong nuclear breakup coupling exhibits suppression in the Coulomb-nuclear interference peak. The direct breakup cross sections from the CDCC calculations under-predict the measured α-particle differential cross sections at all energies. This suggests that the measured α particles may also have contributions from other possible breakup reaction channels.展开更多
基金financially supported by the National Key R &D Program of China (No.2022YFB3709300)。
文摘The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.
基金Project supported by the Research Foundation from Ministry of Education of China (Grant No 306020)the Specialized Research Fund for the Doctoral Program of Higher Education,China (Grant No 20060003050)the National Natural Science Foundation of China (Grant No 20773073)
文摘This paper studies the vibrational nonlinear dynamics of nitrous oxide with Fermi coupling between the symmetric stretching and bending coordinates by classical dynamical potential approach. This is a global approach in the sense that the overall dynamics is evidenced by the classical nonlinear variables such as the fixed points and the focus are on a set of levels instead of individual ones. The dynamics of nitrous oxide is demonstrated to be not so much dependent on the excitation energy. Moreover, the localized bending mode is shown to be ubiquitous in all the energy range studied.
基金Project supported by the Research Foundation from Ministry of Education of China (Grant No. 306020)the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20060003050)the National Natural Science Foundation of China (Grant No. 20373030)
文摘The vibrational dynamics of HOCl and HOBr between bending and OC1/OBr stretching coordinates with anharmonieity and Fermi coupling is studied with the classical dynamical potential approach. The quantal vibrational dynamics is mostly mapped out by the classical nonlinear variables such as fixed points, except for the state energies, which are quantized. This approach is global in the sense that the focus is on a set of levels instead of individual ones. The dynamics of HOBr is demonstrated to be less complicated. The localized modes along the OCl/OBr stretching coordinates are also shown to have O-Br bonds more prone to dissociation.
基金supported by grants from the National Natural Science Foundation of China(81172276,81001058,8110156,Sino-German GZ857)the Shanghai Committee of Science and Technology,China(11JC1402500)
文摘BACKGROUND： Stathmin is a ubiquitous cytosolic regulatory phosphoprotein and is overexpressed in different human malignancies. The main physiological function of stathmin is to interfere with microtubule dynamics by promoting depolymerization of microtubules or by preventing polymerization of tubulin heterodimers. Stathmin plays important roles in regulating many cellular functions as a result of its microtubuledestabilizing activity. Currently, the critical roles of stathmin in cancer cells, as well as in lymphocytes have been valued. This review discusses stathmin and microtubule dynamics in cancer development, and hypothesizes their possible relationship with epithelial-mesenchymal transition（EMT）.DATA SOURCES： A PubMed search using such terms as ＂stathmin＂, ＂microtubule dynamics＂, ＂epithelial-mesenchymal transition＂, ＂EMT＂, ＂malignant potential＂ and ＂cancer＂ was performed to identify relevant studies published in English.More than 100 related articles were reviewed.RESULTS： The literature clearly documented the relationship between stathmin and its microtubule-destabilizing activity of cancer development. However, the particular mechanism is poorly understood. Microtubule disruption is essential for EMT, which is a crucial process during cancer development. As a microtubule-destabilizing protein, stathmin may promote malignant potential in cancer cells by initiating EMT.CONCLUSIONS： We propose that there is a stathminmicrotubule dynamics-EMT（S-M-E） axis during cancer development. By this axis, stathmin together with itsmicrotubule-destabilizing activity contributes to EMT, which stimulates the malignant potential in cancer cells.
基金Project supported by the Research Foundation from Ministry of Education of China (Grant No 306020)the Specialized Research Fund for the Doctoral Program of Higher Education,China (Grant No 20060003050)the National Natural Science Foundation of China (Grant No 20773073)
文摘The highly excited vibrational levels of HCO in the electronic ground state, X^1A＇, are employed to determine the coefficients of an algebraic Hamiltonian, by which the dynamical potential is derived and shown to be very useful for interpreting the intramolecular vibrational relaxation （IVR） which operates via the HCO bending motion. The IVR inhibits the dissociation of H atom and enhances the stochastic degree of dynamical character. This approach is from a global viewpoint on a series of levels classified by the polyad number which is a constant of motion in a certain dynamical domain. In this way, the seemingly complicated level structure shows very regular picture, dynamically.
基金Project supported by the Natural Science Research Project of Anhui Provincal Education Department of China(Grant Nos.KJHS2018B01 and KJ2018A0407)the National Natural Science Foundation of China(Grant No.11804112)+1 种基金the Natural Science Foundation of Anhui Province of China(Grant No.1808085QA22)Start-up Fund of Huangshan University,China(Grant No.2015xkjq001).
文摘We theoretically and numerically study the propagation dynamics of a Gaussian beam modeled by the fractional Schrodinger equation with different dynamic linear potentials. For the limited case α = 1(α is the Lévy index) in the momentum space, the beam suffers a frequency shift which depends on the applied longitudinal modulation and the involved chirp. While in the real space, by precisely controlling the linear chirp, the beam will exhibit two different evolution characteristics: one is the zigzag trajectory propagation induced by multi-reflection occurring at the zeros of spatial spectrum,the other is diffraction-free propagation. Numerical simulations are in full accordance with the theoretical results. Increase of the Lévy index not only results in the drift of those turning points along the transverse direction, but also leads to the delocalization of the Gaussian beam.
基金Financial support from National Nature Science Foundation of China (Grant No. 41572303, 41520104002)Chinese Academy of Sciences “Light of West China” Program and Youth Innovation Promotion Association
文摘A catastrophic landslide occurred at Xinmo village in Maoxian County, Sichuan Province,China, on June 24, 2017. A 2.87×106 m3 rock mass collapsed and entrained the surface soil layer along the landslide path. Eighty-three people were killed or went missing and more than 103 houses were destroyed. In this paper, the geological conditions of the landslide are analyzed via field investigation and high-resolution imagery. The dynamic process and runout characteristics of the landslide are numerically analyzed using a depth-integrated continuum method and Mac Cormack-TVD finite difference algorithm.Computational results show that the evaluated area of the danger zone matchs well with the results of field investigation. It is worth noting that soil sprayed by the high-speed blast needs to be taken into account for such kind of large high-locality landslide. The maximum velocity is about 55 m/s, which is consistent with most cases. In addition, the potential danger zone of an unstable block is evaluated. The potential risk area evaluated by the efficient depthintegrated continuum method could play a significant role in disaster prevention and secondary hazard avoidance during rescue operations.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11702034,11972298,and 11702218)the China Postdoctoral Science Foundation(Grant No.2019M663812)+1 种基金the Fundamental Research Funds for the Central Universities,China(Grant Nos.300102129104,3102018zy013,and 3102017jc01003)the Young Talent Fund of University Association for Science and Technology in Shaanxi,China(Grant Nos.20180503 and 20180501).
文摘Using time-dependent Ginzburg-Landau formalism,we investigate the multiple reversals of ratchet effects in an unpatterned superconducting strip by the tilted dynamic pinning potential.In the case of collinear sliding potential and Lorentz force,vortices are always confined in the channels induced by sliding potential.However,due to the inclination angle of sliding pinning potential with respect to the Lorentz force,vortices could be driven out of the channels,and unexpected results with multiple reversals of vortex rectifications are observed.The mechanism of multiple reversals of vortex rectifications is explored by analyzing different vortex motion scenarios with increasing ac current amplitudes.The multiple reversals of transverse and longitudinal ratchet effects can be highly controlled by ac amplitude and dynamic pinning velocity.What's more,at certain large current the ratchet effect reaches strongest within a wide range of pinning sliding velocity.
基金co-supported by the National Natural Science Foundation of China(No.51375104)the Heilongjiang Province Funds for Distinguished Young Scientists(No.JC201405)+1 种基金the China Postdoctoral Science Foundation(No.2015M581433)the Postdoctoral Science Foundation of Heilongjiang Province(No.LBH-Z15038)
文摘Analysis of rotorcraft dynamics requires solution of the rotor induced flow field.Often,the appropriate model to be used for induced flow is nonlinear potential flow theory（which is the basis of vortex-lattice methods）.These nonlinear potential flow equations sometimes must be solved in real time––such as for real-time flight simulation,when observers are needed for controllers,or in preliminary design computations.In this paper,the major effects of nonlinearities on induced flow are studied for lifting rotors in low-speed flight and hover.The approach is to use a nonlinear statespace model of the induced flow based on a Galerkin treatment of the potential flow equations.
基金supported by the Energy Market Authority,Singapore through Smart Energy Challenge research funding
文摘A high strength chemical industry wastewater was assessed for its impact on anaerobic microbial com- munity dynamics and consequently mesophilic methane generation. Cumulative methane production was 251 mL/g total chemical oxygen demand removed at standard temperature and pressure at the end of 30 days experimental period with a highest recorded methane percentage of 80.6% of total biogas volume. Volatile fatty acids （VFAs） analysis revealed that acetic acid was the major intermediate VFAs produced with propionic acid accumulating over the experimental period. Quantitative analysis of microbial communities in the test and control groups with quantitative real time polymerase chain reaction highlighted that in the test group, Eubacteria （96.3%） was dominant in comparison with methanogens （3.7%）. The latter were dominated by Methanomicrobiales and Methanobacteriales while in test groups increased over the experimental period, reaching a maximum on day 30. Denaturing gradient gel electrophoresis profile was performed, targeting the 16S rRNA gene of Eubacteria and Archaea, with the DNA samples extracted at 3 different time points from the test groups. A phylogenetic tree was constructed for the sequences using the neighborhood joining method. The analysis revealed that the presence of organisms resembling Syntrophomonadaceae could have contributed to increased production of acetic and propionic acid intermediates while decrease of organisms resembling Pelotomaculum sp. could have most likely contributed to accumulation of propionic acid. This study suggested that the degradation of organic components within the high strength industrial wastewater is closely linked with the activity of certain niche microbial communities within eubacteria and methanogens.
基金funding from the National Science Fund for Distinguished Young Scholars(Grant No.22225302)the National Natural Science Foundation of China(Grant Nos.92161113,21991151,21991150,and 22021001)+5 种基金the Fundamental Research Funds for the Central Universities(Grant Nos.20720220008,20720220009,20720220010)Laboratory of AI for Electrochemistry(AI4EC)IKKEM(Grant Nos.RD2023100101 and RD2022070501)M.J.greatly appreciates the financial support from the Natural Science Foundation of Henan Province(Grant No.242300420420570)the Key Scientific Research Projects of Colleges and Universities in Henan Province(No.24A150031)the International Scientific and Technological Cooperation Projects in Henan Province(No.232102520020)。
文摘The interfacial proton transfer(PT)reaction on the metal oxide surface is an important step in many chemical processes including photoelectrocatalytic water splitting,dehydrogenation,and hydrogen storage.The investigation of the PT process,in terms of thermodynamics and kinetics,has received considerable attention,but the individual free energy barriers and solvent effects for different PT pathways on rutile oxide are still lacking.Here,by applying a combination of ab initio and deep potential molecular dynamics methods,we have studied interfacial PT mechanisms by selecting the rutile SnO_(2)(110)/H_(2)O interface as an example of an oxide with the characteristic of frequently interfacial PT processes.Three types of PT pathways among the interfacial groups are found,i.e.,proton transfer from terminal adsorbed water to bridge oxygen directly(surface-PT)or via a solvent water(mediated-PT),and proton hopping between two terminal groups(adlayer PT).Our simulations reveal that the terminal water in mediated-PT prefers to point toward the solution and forms a shorter H-bond with the assisted solvent water,leading to the lowest energy barrier and the fastest relative PT rate.In particular,it is found that the full solvation environment plays a crucial role in water-mediated proton conduction,while having little effect on direct PT reactions.The PT mechanisms on aqueous rutile oxide interfaces are also discussed by comparing an oxide series composed of SnO_(2),TiO_(2),and IrO_(2).Consequently,this work provides valuable insights into the ability of a deep neural network to reproduce the ab initio potential energy surface,as well as the PT mechanisms at such oxide/liquid interfaces,which can help understand the important chemical processes in electrochemistry,photoelectrocatalysis,colloid science,and geochemistry.
基金Funded by the University of Jeddah, Saudi Arabia (UJ-24-DR-3076-1)。
文摘In a previous study [A.H.Al-Ghamdi et al.,JTUSCI 16(2022) 1026],we comprehensively analyzed elastic scattering angular distributions(ADs) for the ^(7)Li+^(^(28))Si system.This analysis aimed to identify the types of threshold anomaly,specifically normal and breakup,by examining the energy dependence of volume integrals across various interaction potentials.In the present study,we extended this previous research by investigating the effects of^(7)Li breakup into a valence particle(triton) orbiting a core(alpha) in the context of a^(28)Si target,as well as the influence of the^(28)Si(^(7)Li,α)31P triton transfer reaction on the elastic ADs of the^(7)Li+^(28)Si system.The results demonstrate the significance of coupling to the^(7)Li breakup channel and its subsequent impact on the elastic scattering channel.This strong coupling generates a dynamic polarization potential(DPP),leading to a reduction in potential strengths.A semi-microscopic DPP approach was used to model this effect,employing the continuum discretized coupled channels(CDCC) method.An effective potential(Ueff),considered as the sum of cluster folding and dynamic polarization potentials,was generated using the trivially equivalent local potential(TELP) approach and successfully employed to reproduce the^(7)Li+^(28)Si AD data.Fu rthermore,the analysis was broadened to assess the effect of the triton stripping reaction,^(28)Si(^(7)Li,α)31P,on the elastic ^(7)Li+^(28)Si scattering.
基金supported by the National Natural Science Foundation of China (10872158)
文摘In this paper, thermoelastic problem of onedimensional copper rod under thermal shock is simulated using molecular dynamics method by adopting embedded atom method potential. The rod is on axis x, the left outermost surface of which is traction free and the right outermost surface is fixed. Free boundary condition is imposed on the outermost surfaces in direction y and z. The left and right ends of the rod are subjected to hot and cold baths, respectively. Temperature, displacement and stress distributions are obtained along the rod at different moments, which are shown to be limited in the mobile region, indicating that the heat propagation speed is limited rather than infinite. This is consistent with the prediction given by generalized thermoelastic theory. From simulation results we find that the speed of heat conduction is the same as the speed of thermal stress wave. In the present paper, the simulations are conducted using the large-scale atomic/molecular massively parallel simulator and completed visualization software.
基金supported by the National Natural Science Foundation of China"Characterization of the Nanopore Structure and Research on Seepage in Shale Reservoir"(No.:51674044)the Applied Basic Research Project of the Sichuan Province"Research on Intelligent Evaluation System for Key Production Zone of Marine Shale Gas(Provincial Significant Project)"(No.:2019YJ0346)+1 种基金the Significant Emerging Enginecring Project of the Sichuan Province"Research on the method of evaluating the effectiveness of fracturing the shak gas reservoir on the basis of fracturing fluid flow-back law"(No.:2019JDRC0095)the Overseas Expertise Introduction Project for Discipline Innovation(111 project)"Base of Overseas Expertise Introduction for Discipline Innovation of High-Efficiency Development of Deep-Layer Marine Shale Gas"(No.:D18016).
文摘At present,shale gas exploration and development in China is faced with some problems,such as the imperfect evaluation system of reservoir effectiveness and the limitations of reservoir evaluation system on efficient development of shale gas.In order to improve the content and the standard of reservoir evaluation,this paper analyzed the shortcomings and challenges in the static evaluation of shale gas reservoirs on the basis of existing reservoir evaluation,and established a method for evaluating shale gas reservoir effectiveness and a scheme for classifying pore systems.Then,the dynamic evaluation parameters after shale fracturing and their effects on drainage and production measures were discussed.In addition,the potential evaluation parameters of“automatic mitigating water blocking”were studied,and a comprehensive reservoir evaluation system of“staticedynamic”combination was established.And the following research results were obtained.First,new challenges to the shale gas reservoir evaluation are emerged as the lack of in-depth study on“reservoir effectiveness,dynamic evaluation parameter system after fracturing and drainage and production measures after fracturing”,which leads to the serious lag of existing shale gas reservoir evaluation system behind production.Second,the evaluation of reservoir effectiveness is mainly presented as the evaluation on the lower limit of effective porosity,and is embodied in the influence of clay bound water and unconnected pores on the development of shale gas.Third,the development of shale gas reservoir evaluation follows the trend of refining the static reservoir evaluation parameters,defining the potential evaluation indexes of“automatic mitigating water blocking”and establishing the reservoir comprehensive evaluation system of“staticedynamic”combination.Fourth,a post-frac dynamic evaluation system is determined for the potential evaluation indexes of“automatic mitigating water blocking”(e.g.,wettability,water imbibition retention capacity,water imbibition expansion mode,expansion rate,and water imbibition cracking capacity).Fifth,a reservoir evaluation idea is put forward that“static evaluation of shale gas reservoir is the foundation and postfrac dynamic evaluation is the complement”,and a comprehensive reservoir evaluation system is established of“staticedy-namic”combination suitable for the evaluation of marine shale gas reservoirs in China.
基金Supported in part by the National Natural Science Foundation of China(11072108)the Foundation for the Author of National Excellent Doctoral Dissertation of China(201028)+3 种基金the Program for New Century Excellent Talents in University(NCET-11-0832)the Funding of Jiangsu Innovation Program for Graduate Education(CXZZ13-0144)the Funding for Outstanding Doctoral Dissertation in NUAA(BCXJ13-03)the Fundamental Research Funds for the Central Universities of China
文摘The critical lengths of an oscillator based on double-walled carbon nanotubes(DWCNTs)are studied by energy minimization and molecular dynamics simulation.Van der Waals(vdW)potential energy in DWCNTs is shown to be changed periodically with the lattice matching of the inner and outer tubes by using atomistic models with energy minimization method.If the coincidence length between the inner and outer tubes is long enough,the restoring force cannot drive the DWCNT to slide over the vdW potential barrier to assure the DWCNT acts as an oscillator.The critical coincidence lengths of the oscillators are predicted by a very simple equation and then confirmed with energy minimization method for both the zigzag/zigzag system and the armchair/armchair system.The critical length of the armchair/armchair system is much larger than that of the zigzag/zigzag system.The vdW potential energy fluctuation of the armchair/armchair system is weaker than that of the zigzag/zigzag system.So it is easier to slide over the barrier for the armchair/armchair system.The critical lengths of zigzag/zigzag DWCNTbased oscillator are found increasing along with temperature,by molecular dynamics simulations.
基金supported by the Recruitment Program of Global Youth Experts of Chinathe National Natural Science Foundation of China (NNSFC) under grant no. 11504225the startup funding from Shanghai University
文摘The single-layer black phosphorus is characterized by its puckered configuration that pos- sesses the hinge-like behavior, which leads to the highly anisotropic in-plane Poisson＇s ratios and the negative out-of-plane Poisson＇s ratio. We demonstrate that the hinge-like mechanism can be described by the angle-angle cross interaction, which, combined with the bond stretching and angle bending interactions, is able to provide a good description for the mechanical properties of single-layer black phosphorus. We also propose a nonlinear angle-angle cross interaction, which follows the form of Stillinger-Weber potential and can be advantageous for molecular dynamics simulations of single-layer black phosphorus under large deformation.
文摘This study investigates the interannual relationship between El Nino-Southern Oscillation(ENSO)and tropical cyclone(TC)genesis potential(measured by the Dynamic Genesis Potential Index or DGPI)over the Southwest Indian Ocean(SWIO)and its modulation by the Interdecadal Pacific Oscillation(IPO)during 1959-2020 based on observation and reanalysis.Results show that DGPI can well capture the spatial distribution and seasonal cycle of TC genesis over the SWIO.A positive correlation is found between ENSO and the SWIODGPI on interannual timescales,with higher(lower)DGPI and increased(decreased)TC occurrence frequency during El Nino(La Nina)years,indicating an important role of ENSO in modulating TC activity in the SWIO.Further analyses show that ENSO favors the SWIO TC genesis primarily through modulating vertical wind shear and upward motion.Furthermore,the interannual relationship between ENSO and the SWIO DGPI also exhibits remarkable interdecadal variations that are likely modulated by the IPO with strong(weak)correlation in positive(negative)IPO phases.This is because the ENSO-driven anomalies of vertical wind shear,upward motion,and low-level vorticity are larger under positive IPO phases than its negative phases,which favor the sensitivity of the SWIO TC genesis to ENSO and thus promote a higher correlation between the two.These findings highlight the importance of considering interdecadal variability when assessing the ENSO-TC relationship over the SWIO and contribute to improving seasonal prediction of TCs in the region.
基金Supported by the National Basic Research and Development (973) Program of China(2013CB430205)
文摘The impact of climate change on maize potential productivity and the potential productivity gap in Southwest China（SWC） are investigated in this paper.We analyze the impact of climate change on the photosynthetic,light-temperature,and climatic potential productivity of maize and their gaps in SWC,by using a crop growth dynamics statistical method.During the maize growing season from 1961 to 2010,minimum temperature increased by 0.20℃ per decade（p 〈 0.01） across SWC.The largest increases in average and minimum temperatures were observed mostly in areas of Yunnan Province.Growing season average sunshine hours decreased by 0.2 h day^（-1） per decade（p 〈 0.01） and total precipitation showed an insignificant decreasing trend across SWC.Photosynthetic potential productivity decreased by 298 kg ha^（-1）per decade（p 〈 0.05）.Both light-temperature and climatic potential productivity decreased（p 〈 0.05） in the northeast of SWC,whereas they increased（p 〈 0.05） in the southwest of SWC.The gap between lighttemperature and climatic potential productivity varied from 12 to 2729 kg ha^（-1）,with the high value areas centered in northern and southwestern SWC.Climatic productivity of these areas reached only 10%-24%of the light-temperature potential productivity,suggesting that there is great potential to increase the maize potential yield by improving water management in these areas.In particular,the gap has become larger in the most recent 10 years.Sensitivity analysis shows that the climatic potential productivity of maize is most sensitive to changes in temperature in SWC.The findings of this study are helpful for quantification of irrigation water requirements so as to achieve maximum yield potentials in SWC.
基金DAE-BRNS for financial assistance through a major research projectsupported by National Natural Science Foundation of China (U1432247,11575256,U1632138,11605253)+2 种基金China Postdoctoral Science Foundation (2016M602906)CNPqFAPERJ for partial financial support
文摘The effects of breakup reactions on elastic and α-production channels for the ^6Li＋^116Sn system have been investigated at energies below and near the Coulomb barrier. The angular distributions of α-particle production differential cross sections have been obtained at several projectile energies between 22 and 40 MeV. The measured breakup α-particle differential cross sections and elastic scattering angular distributions have been compared with the predictions of continuum-discretized coupled channels（CDCC） calculations. The influence of breakup coupling has also been investigated by extracting dynamic polarization potentials（DPP） from the CDCC calculations. From the predictions of CDCC calculations the relative importance of the nuclear, Coulomb, and total breakup contributions have also been investigated. The nuclear breakup couplings are observed to play an important role in comparison to the Coulomb breakup for the direct breakup mechanisms associated in the reaction of ~6Li projectile with ^（116）Sn target nuclei. The influence of strong nuclear breakup coupling exhibits suppression in the Coulomb-nuclear interference peak. The direct breakup cross sections from the CDCC calculations under-predict the measured α-particle differential cross sections at all energies. This suggests that the measured α particles may also have contributions from other possible breakup reaction channels.
