Within the framework of the quasiharmonic approximation, the thermodynamics and elastic properties of Ta, including phonon density of states （DOS）, equation of state, linear thermal expansion coefficient, entropy, e...Within the framework of the quasiharmonic approximation, the thermodynamics and elastic properties of Ta, including phonon density of states （DOS）, equation of state, linear thermal expansion coefficient, entropy, enthalpy, heat capacity, elastic constants, bulk modulus, shear modulus, Young＇s modulus, microhardness, and sound velocity, are studied using the first-principles projector-augmented wave method. The vibrational contribution to Helmholtz free energy is evaluated from the first-principles phonon DOS and the Debye model. The thermal electronic contribution to Helmholtz free energy is estimated from the integration over the electronic DOS. By comparing the experimental results with the calculation results from the first-principles and the Debye model, it is found that the thermodynamic properties of Ta are depicted well by the first-principles. The elastic properties of Ta from the first-principles are consistent with the available experimental data.展开更多
Formation control and obstacle avoidance for multi-agent systems have attracted more and more attention. In this paper, the problems of formation control and obstacle avoidance are investigated by means of a consensus...Formation control and obstacle avoidance for multi-agent systems have attracted more and more attention. In this paper, the problems of formation control and obstacle avoidance are investigated by means of a consensus algorithm. A novel distributed control model is proposed for the multi-agent system to form the anticipated formation as well as achieve obstacle avoidance. Based on the consensus algorithm, a distributed control function consisting of three terms(formation control term, velocity matching term, and obstacle avoidance term) is presented. By establishing a novel formation control matrix, a formation control term is constructed such that the agents can converge to consensus and reach the anticipated formation. A new obstacle avoidance function is developed by using the modified potential field approach to make sure that obstacle avoidance can be achieved whether the obstacle is in a dynamic state or a stationary state. A velocity matching term is also put forward to guarantee that the velocities of all agents converge to the same value. Furthermore, stability of the control model is proven. Simulation results are provided to demonstrate the effectiveness of the proposed control.展开更多
Starting from the Rayleigh-Sommerfeld diffraction integral, this paper studies the spectral behavior in Young＇s experiment illuminated by nonparaxial partially coherent light and compares with the paraxial case, wher...Starting from the Rayleigh-Sommerfeld diffraction integral, this paper studies the spectral behavior in Young＇s experiment illuminated by nonparaxial partially coherent light and compares with the paraxial case, where the influence of nonparaxiality of partially coherent light on the spectral shifts and spectral switches is stressed. It is shown that there is a spectral shift in the nonparaxial case relative to the paraxial one and the critical position changes, at which the spectral switch occurs. The ratio of the waist width to the central wavelength ω0/λ0 and relative spatial correlation length △ affect the spectral difference. The smaller ω0/λ0 is, the larger the difference between the nonparaxial and paraxial results appears. The effect of relative spatial correlation length △ is relatively small.展开更多
We propose a novel two-dimensional photonic crystal structure consisting of two line defect waveguides and a cavity to realize mode conversion based on the coupling effect. The W1/cavity/W2 structure breaks the spatia...We propose a novel two-dimensional photonic crystal structure consisting of two line defect waveguides and a cavity to realize mode conversion based on the coupling effect. The W1/cavity/W2 structure breaks the spatial symmetry and successfully converts the even（odd） mode to the odd（even） mode in the W2 waveguide during the forward（backward）transmission. When considering the incidence of only the even mode, the optical diode effect emerges and achieves approximate 35 d B unidirectionality at the resonant frequency. Moreover, owing to the narrow bandpass feature and the flexibility of the tuning cavity, utilization of the proposed structure as a wavelength filter is demonstrated in a device with a Y-branch splitter. Here, we provide a heuristic design for a mode converter, optical diode, and wavelength filter derived from the coupling effect between a cavity and adjacent waveguides, and expect that the proposed structure can be applied as a building block in future all-optical integrated circuits.展开更多
Using the time-dependent pseudo-spectral scheme, we solve the time-dependent Schrodinger equation of a hydrogen- like atom in a strong laser field in momentum space. The intensity-resolved photoelectron energy spectru...Using the time-dependent pseudo-spectral scheme, we solve the time-dependent Schrodinger equation of a hydrogen- like atom in a strong laser field in momentum space. The intensity-resolved photoelectron energy spectrum in abovethreshold ionization is obtained and further analyzed. We find that with the increase of the laser intensity, the abovethreshold ionization emission spectrum exhibits periodic resonance structure. By analyzing the population of atomic bound states, we find that it is the multi-photon excitation of bound state that leads to the occurrence of this phenomenon, which is in fairly good agreement with the experimental results.展开更多
To study the extraction difficulty of lithium ions from various crystal planes of Li2 TiO3, according to the first principle, four representative crystal surfaces of Li2TiO3（precursor）,（-133）,（-206）,（002） and...To study the extraction difficulty of lithium ions from various crystal planes of Li2 TiO3, according to the first principle, four representative crystal surfaces of Li2TiO3（precursor）,（-133）,（-206）,（002） and（-131）, were selected to establish a model and to calculate the surface energy, bond length and population using Materials Studio 5.5（MS 5.5）. The results demonstrate that there is no direct relationship between the surface energy and the order of disappearance of the four diffraction peaks when lithium titanate is treated with hydrochloric acid, instead, the difficulty of Li~＋ extraction from various crystal faces corresponds to the Li-O bond strength. Lithium ion is easy to remove from（-133） and（-206） due to the relatively weak Li-O bond strength. In contrast, Li＋ extraction requires a longer time for（002） and（-131）.展开更多
Using first principles calculations, we investigate the structural, optical, and electronic properties of LiNbO3 （LN） and M doped LN （M=Mg, Fe）. The density of states are calculated to analyze the effect of doping...Using first principles calculations, we investigate the structural, optical, and electronic properties of LiNbO3 （LN） and M doped LN （M=Mg, Fe）. The density of states are calculated to analyze the effect of doping Mg and Fe ions on the absorption spectra and electronic properties of LN. The results show an ultraviolet shift in the optical absorption edge of Mg-doped LN compared with that of intrinsic LN. On the contrary, the absorption edge of Fe-doped LN crystal reveals a red shift. The optical absorption spectra show an improved optical response in the visible range for Mg-doped LN, which significantly differs from that obtained for Fe-doped LN. The electronic excitations from the valence band to the conduction band of LN leads to an improved optical absorption response in the visible region as observed experimentally. The obvious changes of the doped LN crystal are found in some cases, which provide a helpful guide for preparing doped LN crystal.展开更多
In the present paper, we investigate the instability, adiabaticity, and controlling effects of external fields for a dark state in a homonuclear atom-tetramer conversion that is implemented by a generalized stimulated...In the present paper, we investigate the instability, adiabaticity, and controlling effects of external fields for a dark state in a homonuclear atom-tetramer conversion that is implemented by a generalized stimulated Raman adiabatic passage. We analytically obtain the regions for the appearance of dynamical instability and study the adiabatic evolution by a newly defined adiabatic fidelity. Moreover, the effects of the external field parameters and the spontaneous emissions on the conversion efficiency are also investigated.展开更多
Based on first-principles plane-wave calculations,we firstly reconfirm that the Li+graphene complex can be taken as a hydrogen storage medium with capacity of 12.8wt%.Then metal adsorption properties of this Li+graphe...Based on first-principles plane-wave calculations,we firstly reconfirm that the Li+graphene complex can be taken as a hydrogen storage medium with capacity of 12.8wt%.Then metal adsorption properties of this Li+graphene system with different charge states are investigated.Finally,the hydrogen storage ability of the charging system is calculated.Our calculations show that adding positive charge on a Li+graphene composite results in a conspicuous reduction of Li2𝑡and Li2𝑞orbital occupation with respect to the C2𝑞state.As a result,a stronger bonding between Li and graphene is formed,and a special double-layer hydrogen adsorption structure has been found.Compared to the neutral system,utilizing the positive charged Li+graphene to store hydrogen molecules can solve the issue of clustering of metal atoms after releasing hydrogen,and can improve hydrogen storage capacity up to a gravimetric density of 20.4wt%,correspondingly one adsorbed Li atom can effectively absorb up to seven H 2 molecules.展开更多
To tailor properties of polymer composites are very important for their applications.Very small concentrations of nanoparticles can significantly alter their physical characteristics.In this work,molecular dynamics si...To tailor properties of polymer composites are very important for their applications.Very small concentrations of nanoparticles can significantly alter their physical characteristics.In this work,molecular dynamics simulations are performed to study the thermodynamic and structural properties of polystyrene/C60(PS/C60)composites.The calculated densities,glass transition temperatures,and coefficient of thermal expansion of the bulk PS are in agreement with the experimental data available,implying that our calculations are reasonable.We find that the glass transition temperature Tg increases accordingly with an added concentration of C60 for PS/C60 composites.However,the self-diffusion coefficient D decreases with increase of addition of C60.For the volumetric coefficients of thermal expansion(CTE)of bulk PS and PS/C60 composites,it can be seen that the CTE increases with increasing content of C60 above Tg(rubbery region).However,the CTE decreases with increasing content of C60 below Tg(glassy region).展开更多
The present work is devoted to a study of the molecular mechanisms of the crystallization of polymer chains induced by graphene by using molecular dynamics （MD） simulations. From the atomic configuration translation...The present work is devoted to a study of the molecular mechanisms of the crystallization of polymer chains induced by graphene by using molecular dynamics （MD） simulations. From the atomic configuration translation, the number distri- bution of the atoms, and the order parameter S, the crystallization process can be summarized in two steps, the adsorption and the orientation. By analyzing the diffusion properties of the polymer chains, we find that a graphene substrate has a great adsorption for the polymer molecules and the polymer molecules need more time to adjust their configurations. Therefore, the adsorption step and the orientation step are highly cooperative.展开更多
In this paper, we investigate the dynamical instability of the dark state in the conversion of Bose-Fermi mixtures into stable molecules through a stimulated Raman adiabatic passage aided by Feshbach resonance. We ana...In this paper, we investigate the dynamical instability of the dark state in the conversion of Bose-Fermi mixtures into stable molecules through a stimulated Raman adiabatic passage aided by Feshbach resonance. We analytically obtain the regions where the dynamical instability appears and find that such instability in the Bose-Fermi mixture system is caused not only by bosonic interparticle interactions but also by Pauli blocking terms, which is different from the scenario of a pure bosonic system where instability is induced by nonlinear interparticle collisions. Taking a 40K-87Rb mixture as an example, we give the unstable regions numerically.展开更多
We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe ...We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe the strong correlation between 5 f electrons of a uranium atom, we employ the on-site Hubbard U correction term and optimize the correlation parameter of the bulk uranium dioxide. Then we give the structural and electronic properties of the ground state of uranium dioxide. Based on the accurate electronic structure, we calculate the complex dielectric function of UO2 and the related optieM properties, such as reflectivity, refractive index, extinction index, energy loss spectra, and absorption coefficient.展开更多
In the present paper, we investigate the linear instability and adiabaticity of a dark state during conversion of two species of fermionic atoms to stable molecules through the stimulated Raman adiabatic passage aided...In the present paper, we investigate the linear instability and adiabaticity of a dark state during conversion of two species of fermionic atoms to stable molecules through the stimulated Raman adiabatic passage aided by Feshbach resonance. We analytically obtain the regions for the appearance of linear instability. Moreover, taking 40K and 6Li atom molecule conversion systems as examples, we give the unstable regions numerically. We also attempt to obtain the adiabatic criterion for this nonlinear system with classical adiabatic dynamics and study the adibaticity of the dark state with the adiabatic condition.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
Using Bohmlan trajectory （151） method, we investigate the dynamic interference in nlgn-orcter narmonlc generauon from diatomic molecular ions. It is demonstrated that the main characteristics of the molecular harmon...Using Bohmlan trajectory （151） method, we investigate the dynamic interference in nlgn-orcter narmonlc generauon from diatomic molecular ions. It is demonstrated that the main characteristics of the molecular harmonic spectrum can be well reproduced by only two BTs which are located at the two ions. This haiapens because these two localized trajectories can receive and store the whole collision information coming from all of the other re-collision trajectories. Therefore, the amplitudes and frequencies of these two trajectories represent the intensity and frequency distribution of the harmonic generation. Moreover, the interference between these two trajectories shows a dip in the harmonic spectrum, which reveals the molecular structure information.展开更多
We investigate bright,dark and two rogue waves in two-component Bose–Einstein condensates.It is found that one rogue wave of a new structure that contains two humps and two valleys around one center in the temporal-s...We investigate bright,dark and two rogue waves in two-component Bose–Einstein condensates.It is found that one rogue wave of a new structure that contains two humps and two valleys around one center in the temporal-spatial distribution interacts with the conventional rogue wave.We present an effective way to obtain long-lived rogue waves through managing the nonlinear interaction with modulating trapping frequency and interchange atoms between thermal clouds and condensates.The results provide many possibilities to manipulate rogue waves experimentally in the condensate system.展开更多
An ab initio calculations on the ground and low-lying excited statesX2∑＋,2^2∑＋,3^2∑＋,1^4∏,2^4∏,1^4∑＋,2^4∑＋,and 3^4∑＋of KBe molecule have been performed using multireference configuration interaction （M...An ab initio calculations on the ground and low-lying excited statesX2∑＋,2^2∑＋,3^2∑＋,1^4∏,2^4∏,1^4∑＋,2^4∑＋,and 3^4∑＋of KBe molecule have been performed using multireference configuration interaction （MRCI） plus Davidsoncorrections （MRCI＋Q） approach with all electron basis set aug-cc-pCV5Z-DK for Be and def2-AQZVPP-JKFI for K.3^2∑＋,1^4∏,2^4∏,1^4∑＋,2^4∑＋and3^4∑＋states are investigated for the first time. Inner shell electron correlations are computed on the potential energy curves （PECs） calculations. The spectroscopic and molecular parameters are also predicted. In addition, The transition properties including transition dipole moment, Franck-Condon factors qv′v″, Einstein coefficients Av′v″, and the radiative lifetimesτ′for the2^2∑＋-X2∑＋,3^2∑＋-X2∑＋,and 2^4∏-1^4∏ transitions are predictedat the same time.展开更多
Nested in the environment of the nucleus of the cell, the 23 sets of chromosomes that comprise the human genome function as one integrated whole system, orchestrating the expression of thousands of genes underlying th...Nested in the environment of the nucleus of the cell, the 23 sets of chromosomes that comprise the human genome function as one integrated whole system, orchestrating the expression of thousands of genes underlying the biological characteristics of the cell, individual and the species. The extraction of meaningful information from this complex data set depends crucially upon the lens through which the data are examined. We present a biophysical perspective on genomic information encoded in single nucleotide polymorphisms (SNPs), and introduce metrics for modeling information encoded in the genome. Information, like energy, is considered to be a conserved physical property of the universe. The information structured in SNPs describes the adaptation of a human population to a given environment. The maintained order measured by the information content is associated with entropies, energies, and other state variables for a dynamic system in homeostasis. “Genodynamics” characterizes the state variables for genomic populations that are stable under stochastic environmental stresses. The determination of allelic energies allows the parameterization of specific environmental influences upon individual alleles across populations. The environment drives population-based genome variation. From this vantage point, the genome is modeled as a complex, dynamic information system defined by patterns of SNP alleles and SNP haplotypes.展开更多
The human genome is a complex, dynamic information system that encodes principles of life and living systems. These principles are incorporated in the structure of human genome sequence variation and are foundational ...The human genome is a complex, dynamic information system that encodes principles of life and living systems. These principles are incorporated in the structure of human genome sequence variation and are foundational for the continuity of life and human survival. Using first principles of thermodynamics and statistical physics, we have developed analogous “genodynamic tools” for population genomic studies. Characterizing genomic information through the lens of physics has allowed us to develop energy measures for modeling genome-environment interactions. In developing biophysical parameters for genome-environment homeostasis, we found that stable genomic free energy trades off low genomic energy (genomic conservation and increased order) and high genomic entropy (genomic variation) with an environmental potential that drives the variation. In our approach, we assert that common variants are dynamic sites in the genome of a population and that the stability of whole genome adaptation is reflected in the frequencies of maintained diversity in common variants for the population in its environment. In this paper, we address the relativity of whole genome adaptation towards homeostasis. By this we mean that adaptive forces are directly reflected in the frequency distribution of alleles and/or haplotypes of the population relative to its environment, with adaptive forces driving the genome towards homeostasis. The use of genomic energy units as a biophysical metric in DNA sequence variation analyses provides new insights into the foundations of population biology and diversity. Using our biophysical tools, population differences directly reflect the adaptive influences of the environment on populations.展开更多
基金Project supported by the Foundation of Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics and the Science and Research Foundation of Sichuan Educational Committee,China(Grant No.09ZC048)
文摘Within the framework of the quasiharmonic approximation, the thermodynamics and elastic properties of Ta, including phonon density of states （DOS）, equation of state, linear thermal expansion coefficient, entropy, enthalpy, heat capacity, elastic constants, bulk modulus, shear modulus, Young＇s modulus, microhardness, and sound velocity, are studied using the first-principles projector-augmented wave method. The vibrational contribution to Helmholtz free energy is evaluated from the first-principles phonon DOS and the Debye model. The thermal electronic contribution to Helmholtz free energy is estimated from the integration over the electronic DOS. By comparing the experimental results with the calculation results from the first-principles and the Debye model, it is found that the thermodynamic properties of Ta are depicted well by the first-principles. The elastic properties of Ta from the first-principles are consistent with the available experimental data.
基金Project supported by the National Natural Science Foundation of China （Grant No. 61275203）, the Foundation of Sichuan Educational Committee, China （Grant Nos. 13ZA0198 and 13ZB0211）, and the Foundation of Science and Technology of Yibin, China （Grant No. 2012SF034）.
文摘Formation control and obstacle avoidance for multi-agent systems have attracted more and more attention. In this paper, the problems of formation control and obstacle avoidance are investigated by means of a consensus algorithm. A novel distributed control model is proposed for the multi-agent system to form the anticipated formation as well as achieve obstacle avoidance. Based on the consensus algorithm, a distributed control function consisting of three terms(formation control term, velocity matching term, and obstacle avoidance term) is presented. By establishing a novel formation control matrix, a formation control term is constructed such that the agents can converge to consensus and reach the anticipated formation. A new obstacle avoidance function is developed by using the modified potential field approach to make sure that obstacle avoidance can be achieved whether the obstacle is in a dynamic state or a stationary state. A velocity matching term is also put forward to guarantee that the velocities of all agents converge to the same value. Furthermore, stability of the control model is proven. Simulation results are provided to demonstrate the effectiveness of the proposed control.
基金suported by the National Natural Science Foundation of China (Grant No 10574097)the Outstanding Young Researcher Foundation of Sichuan Province,China (Grant No 03ZQ026-061)+1 种基金the Applied and Basic Research Foundation of Sichuan Province,China (Grant No 05J Y029-102)the Natural Science Foundation of Yibin University,China (Grant No 2008B04)
文摘Starting from the Rayleigh-Sommerfeld diffraction integral, this paper studies the spectral behavior in Young＇s experiment illuminated by nonparaxial partially coherent light and compares with the paraxial case, where the influence of nonparaxiality of partially coherent light on the spectral shifts and spectral switches is stressed. It is shown that there is a spectral shift in the nonparaxial case relative to the paraxial one and the critical position changes, at which the spectral switch occurs. The ratio of the waist width to the central wavelength ω0/λ0 and relative spatial correlation length △ affect the spectral difference. The smaller ω0/λ0 is, the larger the difference between the nonparaxial and paraxial results appears. The effect of relative spatial correlation length △ is relatively small.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61372037 and 61307069)Beijing Excellent Ph.D. Thesis Guidance Foundation,China(Grant No.20131001301)the Natural Science Foundation of Shanxi Province,China(Grant No.2013021017-3)
文摘We propose a novel two-dimensional photonic crystal structure consisting of two line defect waveguides and a cavity to realize mode conversion based on the coupling effect. The W1/cavity/W2 structure breaks the spatial symmetry and successfully converts the even（odd） mode to the odd（even） mode in the W2 waveguide during the forward（backward）transmission. When considering the incidence of only the even mode, the optical diode effect emerges and achieves approximate 35 d B unidirectionality at the resonant frequency. Moreover, owing to the narrow bandpass feature and the flexibility of the tuning cavity, utilization of the proposed structure as a wavelength filter is demonstrated in a device with a Y-branch splitter. Here, we provide a heuristic design for a mode converter, optical diode, and wavelength filter derived from the coupling effect between a cavity and adjacent waveguides, and expect that the proposed structure can be applied as a building block in future all-optical integrated circuits.
基金Project supported by the National Basic Research Program of China(Grant No.2013CB922200)the National Natural Science Foundation of China(Grants Nos.11274141,11034003,11304116,11274001,and 11247024)the Jilin Provincial Research Foundation for Basic Research,China(Grant No.20140101168JC)
文摘Using the time-dependent pseudo-spectral scheme, we solve the time-dependent Schrodinger equation of a hydrogen- like atom in a strong laser field in momentum space. The intensity-resolved photoelectron energy spectrum in abovethreshold ionization is obtained and further analyzed. We find that with the increase of the laser intensity, the abovethreshold ionization emission spectrum exhibits periodic resonance structure. By analyzing the population of atomic bound states, we find that it is the multi-photon excitation of bound state that leads to the occurrence of this phenomenon, which is in fairly good agreement with the experimental results.
基金Funded partly by the Key Project of Natural Science of Sichuan Provincial Education Department(No.16ZA0309)the Doctoral Research Start-up Funding(No.15B16)
文摘To study the extraction difficulty of lithium ions from various crystal planes of Li2 TiO3, according to the first principle, four representative crystal surfaces of Li2TiO3（precursor）,（-133）,（-206）,（002） and（-131）, were selected to establish a model and to calculate the surface energy, bond length and population using Materials Studio 5.5（MS 5.5）. The results demonstrate that there is no direct relationship between the surface energy and the order of disappearance of the four diffraction peaks when lithium titanate is treated with hydrochloric acid, instead, the difficulty of Li~＋ extraction from various crystal faces corresponds to the Li-O bond strength. Lithium ion is easy to remove from（-133） and（-206） due to the relatively weak Li-O bond strength. In contrast, Li＋ extraction requires a longer time for（002） and（-131）.
文摘Using first principles calculations, we investigate the structural, optical, and electronic properties of LiNbO3 （LN） and M doped LN （M=Mg, Fe）. The density of states are calculated to analyze the effect of doping Mg and Fe ions on the absorption spectra and electronic properties of LN. The results show an ultraviolet shift in the optical absorption edge of Mg-doped LN compared with that of intrinsic LN. On the contrary, the absorption edge of Fe-doped LN crystal reveals a red shift. The optical absorption spectra show an improved optical response in the visible range for Mg-doped LN, which significantly differs from that obtained for Fe-doped LN. The electronic excitations from the valence band to the conduction band of LN leads to an improved optical absorption response in the visible region as observed experimentally. The obvious changes of the doped LN crystal are found in some cases, which provide a helpful guide for preparing doped LN crystal.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11005055,11075020,and 11204117)the National Fundamental Research Programme of China(Grant No.2011CB921503)+1 种基金the Ph.D.Programs Foundation of Liaoning Provincial Science and Technology Bureau(GrantNo.201103778)the Higher School Excellent Researcher Award Program from the Educational Department of Liaoning Province of China(GrantNo.LJQ2011005)
文摘In the present paper, we investigate the instability, adiabaticity, and controlling effects of external fields for a dark state in a homonuclear atom-tetramer conversion that is implemented by a generalized stimulated Raman adiabatic passage. We analytically obtain the regions for the appearance of dynamical instability and study the adiabatic evolution by a newly defined adiabatic fidelity. Moreover, the effects of the external field parameters and the spontaneous emissions on the conversion efficiency are also investigated.
基金Supported by the New Century Excellent Talents in University in Ministry of Education of China(NCET-09-0867)the Shandong Natural Science Foundation for Distinguished Young Scientists(No 2008JQ2).
文摘Based on first-principles plane-wave calculations,we firstly reconfirm that the Li+graphene complex can be taken as a hydrogen storage medium with capacity of 12.8wt%.Then metal adsorption properties of this Li+graphene system with different charge states are investigated.Finally,the hydrogen storage ability of the charging system is calculated.Our calculations show that adding positive charge on a Li+graphene composite results in a conspicuous reduction of Li2𝑡and Li2𝑞orbital occupation with respect to the C2𝑞state.As a result,a stronger bonding between Li and graphene is formed,and a special double-layer hydrogen adsorption structure has been found.Compared to the neutral system,utilizing the positive charged Li+graphene to store hydrogen molecules can solve the issue of clustering of metal atoms after releasing hydrogen,and can improve hydrogen storage capacity up to a gravimetric density of 20.4wt%,correspondingly one adsorbed Li atom can effectively absorb up to seven H 2 molecules.
基金Project supported by the National Natural Science Foundation of China(Grant No.11704329)the Scientific Research Fund of Sichuan Provincial Education Department of China(Grant No.15ZB293)+1 种基金the Pre-Research Project of Yibin University of China(Grant No.2019YY06)the Open Research Fund of Computational Physics Key Laboratory of Sichuan Province at Yibin University of China(Grant No.JSWL2014KF02).
文摘To tailor properties of polymer composites are very important for their applications.Very small concentrations of nanoparticles can significantly alter their physical characteristics.In this work,molecular dynamics simulations are performed to study the thermodynamic and structural properties of polystyrene/C60(PS/C60)composites.The calculated densities,glass transition temperatures,and coefficient of thermal expansion of the bulk PS are in agreement with the experimental data available,implying that our calculations are reasonable.We find that the glass transition temperature Tg increases accordingly with an added concentration of C60 for PS/C60 composites.However,the self-diffusion coefficient D decreases with increase of addition of C60.For the volumetric coefficients of thermal expansion(CTE)of bulk PS and PS/C60 composites,it can be seen that the CTE increases with increasing content of C60 above Tg(rubbery region).However,the CTE decreases with increasing content of C60 below Tg(glassy region).
基金supported by the Science and Research Foundation of Sichuan Educational Committee, China (Grant Nos. 09ZC048, 13ZA0198, and 13ZB0211)
文摘The present work is devoted to a study of the molecular mechanisms of the crystallization of polymer chains induced by graphene by using molecular dynamics （MD） simulations. From the atomic configuration translation, the number distri- bution of the atoms, and the order parameter S, the crystallization process can be summarized in two steps, the adsorption and the orientation. By analyzing the diffusion properties of the polymer chains, we find that a graphene substrate has a great adsorption for the polymer molecules and the polymer molecules need more time to adjust their configurations. Therefore, the adsorption step and the orientation step are highly cooperative.
基金Project supported by the National Natural Science Foundation of China (Grants Nos. 10725521,11005055,and 11075020)the National Fundamental Research Programme of China (Grant No. 2011CB921503)+2 种基金the Natural Science Foundation of Liaoning Province,China (Grant No. 20072054)the Science and Technology Plan Projects of Liaoning Provincial Department of Education,China (Grant No. 2009S045)the Shenyang Planning Project of Science and Technology Bureau,China (Grant No. 1091187-1-00)
文摘In this paper, we investigate the dynamical instability of the dark state in the conversion of Bose-Fermi mixtures into stable molecules through a stimulated Raman adiabatic passage aided by Feshbach resonance. We analytically obtain the regions where the dynamical instability appears and find that such instability in the Bose-Fermi mixture system is caused not only by bosonic interparticle interactions but also by Pauli blocking terms, which is different from the scenario of a pure bosonic system where instability is induced by nonlinear interparticle collisions. Taking a 40K-87Rb mixture as an example, we give the unstable regions numerically.
基金Supported by the New Century Excellent Talents in University in Ministry of Education of China under Grant No NCET-09-0867
文摘We report a study of the electronic structure and optical properties of uranium dioxide （U02） based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe the strong correlation between 5 f electrons of a uranium atom, we employ the on-site Hubbard U correction term and optimize the correlation parameter of the bulk uranium dioxide. Then we give the structural and electronic properties of the ground state of uranium dioxide. Based on the accurate electronic structure, we calculate the complex dielectric function of UO2 and the related optieM properties, such as reflectivity, refractive index, extinction index, energy loss spectra, and absorption coefficient.
基金supported by the National Natural Science Foundation of China (Grants No. 11005055, 10725521, and 11075020)the National Fundamental Research of China (Grant No. 2011CB921503)+2 种基金the Ph. D. Program Foundation of the Science and Technology Bureau of Liaoning Province of China (Grant No. 20111034)the Higher School Excellent Researcher Award Program from the the Educational Department of Liaoning Province of China (Grant No. LJQ2011005)the Youth Fund Project of Liaoning University (Grant No. 2010LDQN17)
文摘In the present paper, we investigate the linear instability and adiabaticity of a dark state during conversion of two species of fermionic atoms to stable molecules through the stimulated Raman adiabatic passage aided by Feshbach resonance. We analytically obtain the regions for the appearance of linear instability. Moreover, taking 40K and 6Li atom molecule conversion systems as examples, we give the unstable regions numerically. We also attempt to obtain the adiabatic criterion for this nonlinear system with classical adiabatic dynamics and study the adibaticity of the dark state with the adiabatic condition.
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.
基金Project supported by the National Basic Research Program of China(Grant No.2013CB922200)the National Natural Science Foundation of China(Grant Nos.11274141,11034003,11304116,61275128,11247024,and 11274001)the Research Foundation for Basic Research of Jilin Province,China(Grant No.20140101168JC)
文摘Using Bohmlan trajectory （151） method, we investigate the dynamic interference in nlgn-orcter narmonlc generauon from diatomic molecular ions. It is demonstrated that the main characteristics of the molecular harmonic spectrum can be well reproduced by only two BTs which are located at the two ions. This haiapens because these two localized trajectories can receive and store the whole collision information coming from all of the other re-collision trajectories. Therefore, the amplitudes and frequencies of these two trajectories represent the intensity and frequency distribution of the harmonic generation. Moreover, the interference between these two trajectories shows a dip in the harmonic spectrum, which reveals the molecular structure information.
基金the National Natural Science Foundation of China under Grant No 11047025the Ministry of Education Doctoral Program(No 20126101110004).
文摘We investigate bright,dark and two rogue waves in two-component Bose–Einstein condensates.It is found that one rogue wave of a new structure that contains two humps and two valleys around one center in the temporal-spatial distribution interacts with the conventional rogue wave.We present an effective way to obtain long-lived rogue waves through managing the nonlinear interaction with modulating trapping frequency and interchange atoms between thermal clouds and condensates.The results provide many possibilities to manipulate rogue waves experimentally in the condensate system.
基金Project supported by the National Natural Science Foundation of China(Grant No.11647075)the Scientific Research Fund of Sichuan Provincial Education Department,China(Grant No.14ZB0284)the Scientific Research Key Project of Yibin University,China(Grant No.2013QD09)
文摘An ab initio calculations on the ground and low-lying excited statesX2∑＋,2^2∑＋,3^2∑＋,1^4∏,2^4∏,1^4∑＋,2^4∑＋,and 3^4∑＋of KBe molecule have been performed using multireference configuration interaction （MRCI） plus Davidsoncorrections （MRCI＋Q） approach with all electron basis set aug-cc-pCV5Z-DK for Be and def2-AQZVPP-JKFI for K.3^2∑＋,1^4∏,2^4∏,1^4∑＋,2^4∑＋and3^4∑＋states are investigated for the first time. Inner shell electron correlations are computed on the potential energy curves （PECs） calculations. The spectroscopic and molecular parameters are also predicted. In addition, The transition properties including transition dipole moment, Franck-Condon factors qv′v″, Einstein coefficients Av′v″, and the radiative lifetimesτ′for the2^2∑＋-X2∑＋,3^2∑＋-X2∑＋,and 2^4∏-1^4∏ transitions are predictedat the same time.
文摘Nested in the environment of the nucleus of the cell, the 23 sets of chromosomes that comprise the human genome function as one integrated whole system, orchestrating the expression of thousands of genes underlying the biological characteristics of the cell, individual and the species. The extraction of meaningful information from this complex data set depends crucially upon the lens through which the data are examined. We present a biophysical perspective on genomic information encoded in single nucleotide polymorphisms (SNPs), and introduce metrics for modeling information encoded in the genome. Information, like energy, is considered to be a conserved physical property of the universe. The information structured in SNPs describes the adaptation of a human population to a given environment. The maintained order measured by the information content is associated with entropies, energies, and other state variables for a dynamic system in homeostasis. “Genodynamics” characterizes the state variables for genomic populations that are stable under stochastic environmental stresses. The determination of allelic energies allows the parameterization of specific environmental influences upon individual alleles across populations. The environment drives population-based genome variation. From this vantage point, the genome is modeled as a complex, dynamic information system defined by patterns of SNP alleles and SNP haplotypes.
文摘The human genome is a complex, dynamic information system that encodes principles of life and living systems. These principles are incorporated in the structure of human genome sequence variation and are foundational for the continuity of life and human survival. Using first principles of thermodynamics and statistical physics, we have developed analogous “genodynamic tools” for population genomic studies. Characterizing genomic information through the lens of physics has allowed us to develop energy measures for modeling genome-environment interactions. In developing biophysical parameters for genome-environment homeostasis, we found that stable genomic free energy trades off low genomic energy (genomic conservation and increased order) and high genomic entropy (genomic variation) with an environmental potential that drives the variation. In our approach, we assert that common variants are dynamic sites in the genome of a population and that the stability of whole genome adaptation is reflected in the frequencies of maintained diversity in common variants for the population in its environment. In this paper, we address the relativity of whole genome adaptation towards homeostasis. By this we mean that adaptive forces are directly reflected in the frequency distribution of alleles and/or haplotypes of the population relative to its environment, with adaptive forces driving the genome towards homeostasis. The use of genomic energy units as a biophysical metric in DNA sequence variation analyses provides new insights into the foundations of population biology and diversity. Using our biophysical tools, population differences directly reflect the adaptive influences of the environment on populations.
