In addition to the hexagonal crystals of class 6 mm, many piezoelectric materials (e.g., BaTiO3), piezomagnetic materials (e.g., CoFe2O4), and multiferroic com-posite materials (e.g., BaTiO3-CoFe2O4 composites)...In addition to the hexagonal crystals of class 6 mm, many piezoelectric materials (e.g., BaTiO3), piezomagnetic materials (e.g., CoFe2O4), and multiferroic com-posite materials (e.g., BaTiO3-CoFe2O4 composites) also exhibit symmetry of transverse isotropy after poling, with the isotropic plane perpendicular to the poling direction. In this paper, simple and elegant line-integral expressions are derived for extended displace-ments, extended stresses, self-energy, and interaction energy of arbitrarily shaped, three-dimensional (3D) dislocation loops with a constant extended Burgers vector in trans-versely isotropic magneto-electro-elastic (MEE) bimaterials (i.e., joined half-spaces). The derived solutions can also be simply reduced to those expressions for piezoelectric, piezo-magnetic, or purely elastic materials. Several numerical examples are given to show both the multi-field coupling effect and the interface/surface effect in transversely isotropic MEE materials.展开更多
Interface dislocations may dramatically change the electric properties, such as polarization, of the piezoelectric crystals. In this paper, we study the linear interactions of two interface dislocation loops with arbi...Interface dislocations may dramatically change the electric properties, such as polarization, of the piezoelectric crystals. In this paper, we study the linear interactions of two interface dislocation loops with arbitrary shape in generally anisotropic piezoelectric bi-crystals. A simple formula for calculating the interaction energy of the interface dislocation loops is derived and given by a double line integral along two closed dislocation curves. Particularly, interactions between two straight segments of the interface dislocations are solved analytically, which can be applied to approximate any curved loop so that an analytical solution can be also achieved. Numerical results show the influence of the bi-crystal interface as well as the material orientation on the interaction of interface dislocation loops.展开更多
Low energy ions exist widely in natural world, but people pay a little attention on. the interaction between low energy ions and matter, it is even more out of the question of studying on the relation of low energy io...Low energy ions exist widely in natural world, but people pay a little attention on. the interaction between low energy ions and matter, it is even more out of the question of studying on the relation of low energy ions and the complicated organism. The discovery of bioeffect induced by ion implantation has, however, opened a new branch in the field of ion beam application in life sciences. This paper reports recent advances in research on the role of low energy ions in Chemical synthesis of the biomolecules and application in genetic modification.展开更多
Jarzynski' identity (JI) method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and ex- periments. However, JI method has not yet been w...Jarzynski' identity (JI) method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and ex- periments. However, JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs. In this paper, we applied a huge number of steered molec- ular dynamics (SMD) simulations to dissociate the protease of human immunodeficiency type I virus (HIV-1 protease) and its inhibitors. We showed that because of intrinsic com- plexity of the ligand-receptor system, the energy barrier pre- dicted by JI method at high pulling rates is much higher than experimental results. However, with a slower pulling rate and fewer switch times of simulations, the predictions of JI method can approach to the experiments. These results sug- gested that the JI method is more appropriate for reconstruct- ing free energy landscape using the data taken from experi- ments, since the pulling rates used in experiments are often much slower than those in SMD simulations. Furthermore, we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distri- bution in SMD simulations.展开更多
The strong force effect on gluon distribution of quark-gluon plasma and its influence on jet energy loss with detailed balance are studied. We solve the possibility equation and obtain the value of non-extensive param...The strong force effect on gluon distribution of quark-gluon plasma and its influence on jet energy loss with detailed balance are studied. We solve the possibility equation and obtain the value of non-extensive parameter q. In the presence of strong interaction, more gluons stay at low-energy state than the free gluon case. The strong interaction effect is found to be important for jet energy loss with detailed balance at intermediate jet energy. The energy gain via absorption increases with the strong interaction. This will affect the nuclear modification factor RAA and the parameter of q at intermediate jet energy.展开更多
We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted m...We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV(T+d)Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.展开更多
We present here a two-step method of classification and calculation for decay rates in the Standard Model. The first step is a phenomenological classification method, which is an extended and improved schematic experi...We present here a two-step method of classification and calculation for decay rates in the Standard Model. The first step is a phenomenological classification method, which is an extended and improved schematic experimental formula for decay width originally introduced by Chang. This schematic formula separates decays into seven classes. Furthermore, from it is derived a process-specific interaction energy m<sub>X</sub>. The second step is a numerical calculation method, which calculates this interaction energy m<sub>X</sub> numerically by minimization of action from the Lagrangian of the process, from which follows the decay width via the phenomenological formula. The Lagrangian is based on an extension of the Standard Model, the extended SU(4)-preon-model. A comparison of numerically calculated and observed decay widths for a large selection of decays shows a good agreement.展开更多
Gas adsorption has an important influence on gas flow in a coal body.Research on the characteristics of coal and gas adsorption is the theoretical basis for studying gas flow in coal.In this paper,the interaction betw...Gas adsorption has an important influence on gas flow in a coal body.Research on the characteristics of coal and gas adsorption is the theoretical basis for studying gas flow in coal.In this paper,the interaction between methane,carbon dioxide and surface molecules of anthracite was simulated using the quantum chemistry method.Adsorption energy and adsorption configurations of different quantities of gas molecules absorbed on the coal surface were calculated.The results show that adsorption between coal and the two kinds of gas molecules is a physical adsorption process and there is an optimal configuration.Gas molecules are more easily adsorbed in the hydroxyl-containing side chain,while it is difficult for them to be adsorbed at the position of the benzene ring.Besides,carbon dioxide molecules are more readily adsorbed on the coal surface than methane molecules.The findings have an important significance in revealing the nature of gas adsorption in coal.展开更多
This paper investigates a wireless powered and backscattering enabled sensor network based on the non-linear energy harvesting model, where the power beacon(PB) delivers energy signals to wireless sensors to enable th...This paper investigates a wireless powered and backscattering enabled sensor network based on the non-linear energy harvesting model, where the power beacon(PB) delivers energy signals to wireless sensors to enable their passive backscattering and active transmission to the access point(AP). We propose an efficient time scheduling scheme for network performance enhancement, based on which each sensor can always harvest energy from the PB over the entire block except its time slots allocated for passive and active information delivery. Considering the PB and wireless sensors are from two selfish service providers, we use the Stackelberg game to model the energy interaction among them. To address the non-convexity of the leader-level problem, we propose to decompose the original problem into two subproblems and solve them iteratively in an alternating manner. Specifically, the successive convex approximation, semi-definite relaxation(SDR) and variable substitution techniques are applied to find a nearoptimal solution. To evaluate the performance loss caused by the interaction between two providers, we further investigate the social welfare maximization problem. Numerical results demonstrate that compared to the benchmark schemes, the proposed scheme can achieve up to 35.4% and 38.7% utility gain for the leader and the follower, respectively.展开更多
The stability of the magnetic dipole and the metamaterial with negative permeability are investigated. Analytical expressions of the interaction force and stiffness of the magnetic line and metamaterial with negative ...The stability of the magnetic dipole and the metamaterial with negative permeability are investigated. Analytical expressions of the interaction force and stiffness of the magnetic line and metamaterial with negative permeability are derived. The repulsive force between the magnetic line and the metamaterial exceeds the value of the maximum force in the magnet-superconductor system.展开更多
Five optimized geometries of F-?(H2O)n (n = 1, 2) were obtained with ab initio calculation at the B3LYP/6-311++G** level. The accurate intermonomer interaction energy was calculated using the MP2 electron correlation ...Five optimized geometries of F-?(H2O)n (n = 1, 2) were obtained with ab initio calculation at the B3LYP/6-311++G** level. The accurate intermonomer interaction energy was calculated using the MP2 electron correlation correction as well as the basis set superposition error correction by the Boys-Bernardi “counterpoise” protocol. Natural bond orbital (NBO) theory was applied to quantify the relative strength of these interactions and account for their effects on the stability, structural and vibrational parameters of Fˉ?(H2O)n (n = 1, 2). It is shown that the charge transferring from the lone pair of F-1 to the σ?OH(…F) antibonding orbital is important. The results indicate the occupancy of σ?OH(…F) is increased (denoted ?σ?OH(…F)) and the σOH(…F) bond is leng- thened (denoted ?ROH(…F)), leading to the red-shift and the red-shift values have linear correlation with both ?σ?OH(…F) and ?ROH(…F).展开更多
The main goal of this study was to investigate the effects of selected ship collision parameter values on the characteristics of the absorbed energy in several ship collision scenarios. Non-linear simulations were per...The main goal of this study was to investigate the effects of selected ship collision parameter values on the characteristics of the absorbed energy in several ship collision scenarios. Non-linear simulations were performed using a finite element method (FEM) to obtain virtual experiment data. In the present research, the size of the side damage from a collision phenomenon were measured and used to verify the numerical configuration together with the calculation results using an empirical equation. Parameters in the external dynamics of a ship collision such as the location of the contact point and velocity of the striking ship were taken into consideration. The internal energy and deformation size on the side structure were discussed further in a comparative study. The effects of the selected parameters on several structural behaviors, namely energy, force, and damage extent were also observed and evaluated in this section. Stiffener on side hull was found to contribute significantly into resistance capability of the target ship against penetration of the striking bow. Remarkable force during penetration was observed to occur when inner shell was crushed as certain velocity was applied in the striking bow.展开更多
The transition energies, E1 transitional oscillator strengths of the spin-allowed as well as the spin-forbidden and the corresponding transition rates, and complete M1, E2, M2 forbidden transition rates for 1s^(2), 1s...The transition energies, E1 transitional oscillator strengths of the spin-allowed as well as the spin-forbidden and the corresponding transition rates, and complete M1, E2, M2 forbidden transition rates for 1s^(2), 1s2s, and 1s2p states of He I, are investigated using the multi-configuration Dirac–Hartree–Fock method. In the subsequent relativistic configuration interaction computations, the Breit interaction and the QED effect are considered as perturbation, separately. Our transition energies, oscillator strengths, and transition rates are in good agreement with the experimental and other theoretical results. As a result, the QED effect is not important for helium atoms, however, the effect of the Breit interaction plays a significant role in the transition energies, the oscillator strengths and transition rates.展开更多
Influence of intramolecular π-π interaction on the luminescent properties of thermally activated delayed fluorescence(TADF) molecule(3, 5-bis(3,6-di-tert-butyl-9 H-carbazol-9-yl)-phenyl)(pyridin-4-yl) methan...Influence of intramolecular π-π interaction on the luminescent properties of thermally activated delayed fluorescence(TADF) molecule(3, 5-bis(3,6-di-tert-butyl-9 H-carbazol-9-yl)-phenyl)(pyridin-4-yl) methanone(DTCBPY) is theoretically studied by using the density functional theory(DFT) and time-dependent density functional theory(TD-DFT).Four conformations(named as A, B, C, and D) of the DTCBPY can be found by relax scanning, and the configuration C corresponds to the luminescent molecule detected experimentally. Besides, we calculate the proportion of each conformation by Boltzmann distribution, high configuration ratios(44% and 52%) can be found for C and D. Moreover, C and D are found to exist with an intramolecular π-π interaction between one donor and the acceptor; the intramolecular interaction brings a smaller Huang-Rhys factor and reduced reorganization energy. Our work presents a rational explanation for the experimental results and demonstrates the importance of the intramolecular π-π interaction to the photophysical properties of TADF molecules.展开更多
The potential energy curves (PECs) of the 3Π states of GaX (X=F, Cl, and Br) molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The P...The potential energy curves (PECs) of the 3Π states of GaX (X=F, Cl, and Br) molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions (APEFs) using the Murrell–Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.展开更多
The interface properties of Fe(101)/zinc silicate modified by organo-siloxane(KH-570)was studied by using the method of molecular dynamics simulation.By calculating the temperature and energy fluctuation of equilibriu...The interface properties of Fe(101)/zinc silicate modified by organo-siloxane(KH-570)was studied by using the method of molecular dynamics simulation.By calculating the temperature and energy fluctuation of equilibrium state,equilibrium concentration distribution,MSD of layer and different groups,and interaction energy of two interface models,the influencing mechanism on the interface properties of adding organosiloxane into coating system was studied at the atomic scale.It shows that the temperature and energy of interface oscillated in a small range and it was exited in a state of dynamic equilibrium within the initial simulation stage(t<20 ps).It can be seen from the multiple peak states of concentration distribution that the iron substrate,organo-siloxane and zinc silicate are distributed in the form of a concentration gradient in the real environment.The rapid diffusion of free zinc powder in zinc silicate coating was the essential reason that affected the comprehensive properties of coating.The interface thickness decreased from 7.45 to 6.82Å,the MSD of free zinc powder was effectively reduced,and the interfacial energy was increased from 104.667 to 347.158 kcal/mol after being modified by organo-siloxane.展开更多
The threshold values of CO_(2) gas stripped off membranous residual oil from the pore walls are not clear under different temperatures, pressures and wettability conditions. The extent to which temperature, pressure a...The threshold values of CO_(2) gas stripped off membranous residual oil from the pore walls are not clear under different temperatures, pressures and wettability conditions. The extent to which temperature, pressure and wettability influence CO_(2) flooding for enhancing the recovery of residual oil in membranous formations also remains uncertain. Therefore, further quantitative characterization is entailed. In this study, the molecular dynamics method was employed to explore CO_(2) flooding under different temperatures, pressures and wettability conditions, aiming to enhance the production of membranous residual oil. The results reveal that the interaction energy between CO_(2), decane molecules and pore walls exhibits a decrease with increasing temperature and an increase with increasing pressure, respectively, in distinct wettability scenarios. When the temperature was at or below 363 K and the pressure was not lower than 40 MPa, CO_(2) gas could detach the membranous residual oil from the pore walls in the water-wet systems. When the temperature was equal to 363 K and the pressure remained under 40 MPa, or the temperature surpassed 363 K, CO_(2) gas failed to detach the membranous residual oil from the pore walls in the water-wet systems. For the mixed-wet and oil-wet systems, CO_(2) molecules could not detach the membranous residual oil from the pore walls. The hierarchy of influence regarding temperature, pressure and wettability on the competitive adsorption capacity of CO_(2) and decane molecules on the pore walls emerged as follows: wettability > temperature > pressure. The findings of this study offer valuable insights into the application of CO_(2) gas flooding for the exploitation of membranous residual oil on pore walls.展开更多
We consider a new cosmological model(calledΛCDM),in which the vacuum energy interacts with matter and radiation,and test this model using the current cosmological observations.Using the CMB+BAO+SN(CBS)dataset to cons...We consider a new cosmological model(calledΛCDM),in which the vacuum energy interacts with matter and radiation,and test this model using the current cosmological observations.Using the CMB+BAO+SN(CBS)dataset to constrain the model,we find that H_(0) and S_(8) tensions are relieved to 2.87σand 2.77σ,respectively.However,in this case,theΛCDM model is not favored by the data,compared withΛCDM.We find that when the H_(0) and S_(8) data are added to the data combination,the situation is significantly improved.In the CBS+H_(0) case,the model relieves the H_(0) tension to 0.47σ,and the model is favored overΛCDM.In the CBS+H_(0)+S_(8) case,we obtain a synthetically best situation,in which the H_(0) and S_(8) tensions are relieved to 0.72σand 2.11σ,respectively.In this case,the model is most favored by the data.Therefore,this cosmological model can greatly relieve the H_(0) tension and simultaneously effectively alleviate the S_(8) tension.展开更多
The separation of methanol(MeOH)and dimethyl carbonate(DMC)is important but difficult due to the formation of an azeotropic mixture.In this work,isobaric vapor–liquid equilibrium(VLE)data for the ternary systems cont...The separation of methanol(MeOH)and dimethyl carbonate(DMC)is important but difficult due to the formation of an azeotropic mixture.In this work,isobaric vapor–liquid equilibrium(VLE)data for the ternary systems containing different imidazolium–based ionic liquids(ILs),i.e.MeOH+DMC+1-butyl-3-methy-limidazolium bis[(trifluoromethyl)sulfonyl]imide([Bmim][Tf2N]),MeOH+DMC+1-ethyl-3-methyl-imidazolium bis[(trifluoromethyl)sulfonyl]imide([Emim][Tf2N]),and MeOH+DMC+1-ethyl-3-methylimidazolium hexafluorophosphate([Emim][PF6])were measured at 101.3 kPa.The mole fraction of IL was varied from0.05 to 0.20.The experimental data were correlated with the NRTL and Wilson equations,respectively.The results show that imidazolium-based ILs were beneficial to improve the relative volatility of MeOH to DMC,and[Bmim][Tf2 N]showed a much more excellent performance on the activity coefficient of MeOH.The interaction energies of system components were calculated using Gaussian program,and the effects of cation and anion on the separation coefficient of the azeotropic system were discussed.展开更多
Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were performed at the level of MP2/Lanl2DZ^* to gain a deeper insight into the nature of the N--Br haloge...Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were performed at the level of MP2/Lanl2DZ^* to gain a deeper insight into the nature of the N--Br halogen bonding. For the small complexes, H3 C--Br… NH3 and H2 N--Br…NH3 , the primary calculation has demonstrated that the N--Br in H2 N--Br… NH3 can form a much stronger halogen-bonding complex than the C--Br. A comparison of neutral hydrogen bond complex series reveals that the electron-donating capacities of the atoms decrease in the order, N 〉 O 〉 S; 0 ( sp^3 ) 〉 0 ( sp^2 ), which is adequate for the C--Br halogen bonding. Interaction energies, in conjunction with the geometrical parameters show that the affinitive capacity of trihalide anions X^-3 with N-bromosuccinimide are markedly lower than that of the corresponding X^- with N-bromosuccinimide, even lower than those of neutral molecules with N-bromosueeinimide. AIM analyses further eorffirmed the above results.展开更多
基金Project supported by the National Project of Scientific and Technical Supporting Programs Funded by Ministry of Science&Technology of China(No.2009BAG12A01-A03-2)the National Natural Science Foundation of China(Nos.10972196,11090333,11172273,and 11321202)
文摘In addition to the hexagonal crystals of class 6 mm, many piezoelectric materials (e.g., BaTiO3), piezomagnetic materials (e.g., CoFe2O4), and multiferroic com-posite materials (e.g., BaTiO3-CoFe2O4 composites) also exhibit symmetry of transverse isotropy after poling, with the isotropic plane perpendicular to the poling direction. In this paper, simple and elegant line-integral expressions are derived for extended displace-ments, extended stresses, self-energy, and interaction energy of arbitrarily shaped, three-dimensional (3D) dislocation loops with a constant extended Burgers vector in trans-versely isotropic magneto-electro-elastic (MEE) bimaterials (i.e., joined half-spaces). The derived solutions can also be simply reduced to those expressions for piezoelectric, piezo-magnetic, or purely elastic materials. Several numerical examples are given to show both the multi-field coupling effect and the interface/surface effect in transversely isotropic MEE materials.
基金supports from the National Natural Science Foundation of China(11402133 and 11502128)
文摘Interface dislocations may dramatically change the electric properties, such as polarization, of the piezoelectric crystals. In this paper, we study the linear interactions of two interface dislocation loops with arbitrary shape in generally anisotropic piezoelectric bi-crystals. A simple formula for calculating the interaction energy of the interface dislocation loops is derived and given by a double line integral along two closed dislocation curves. Particularly, interactions between two straight segments of the interface dislocations are solved analytically, which can be applied to approximate any curved loop so that an analytical solution can be also achieved. Numerical results show the influence of the bi-crystal interface as well as the material orientation on the interaction of interface dislocation loops.
基金National Science & Technology Key ProgramNational Nature Science FOundation+1 种基金Chinese Academy of Sciences FoundationAnh
文摘Low energy ions exist widely in natural world, but people pay a little attention on. the interaction between low energy ions and matter, it is even more out of the question of studying on the relation of low energy ions and the complicated organism. The discovery of bioeffect induced by ion implantation has, however, opened a new branch in the field of ion beam application in life sciences. This paper reports recent advances in research on the role of low energy ions in Chemical synthesis of the biomolecules and application in genetic modification.
基金supported by the National Science Foundation of China (10732050,10872115 and 11025208)Excellent Young Scholars Research Fund of Beijing Institute of Technology
文摘Jarzynski' identity (JI) method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and ex- periments. However, JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs. In this paper, we applied a huge number of steered molec- ular dynamics (SMD) simulations to dissociate the protease of human immunodeficiency type I virus (HIV-1 protease) and its inhibitors. We showed that because of intrinsic com- plexity of the ligand-receptor system, the energy barrier pre- dicted by JI method at high pulling rates is much higher than experimental results. However, with a slower pulling rate and fewer switch times of simulations, the predictions of JI method can approach to the experiments. These results sug- gested that the JI method is more appropriate for reconstruct- ing free energy landscape using the data taken from experi- ments, since the pulling rates used in experiments are often much slower than those in SMD simulations. Furthermore, we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distri- bution in SMD simulations.
基金Supported by the National Natural Science Foundation of China under Grant No 11205024the Doctoral Scientific Fund Project of the Ministry of Education of China under Grant No 2012004112004
文摘The strong force effect on gluon distribution of quark-gluon plasma and its influence on jet energy loss with detailed balance are studied. We solve the possibility equation and obtain the value of non-extensive parameter q. In the presence of strong interaction, more gluons stay at low-energy state than the free gluon case. The strong interaction effect is found to be important for jet energy loss with detailed balance at intermediate jet energy. The energy gain via absorption increases with the strong interaction. This will affect the nuclear modification factor RAA and the parameter of q at intermediate jet energy.
基金Supported by the National Natural Science Foundation of China under Grant No 11447148
文摘We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV(T+d)Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.
文摘We present here a two-step method of classification and calculation for decay rates in the Standard Model. The first step is a phenomenological classification method, which is an extended and improved schematic experimental formula for decay width originally introduced by Chang. This schematic formula separates decays into seven classes. Furthermore, from it is derived a process-specific interaction energy m<sub>X</sub>. The second step is a numerical calculation method, which calculates this interaction energy m<sub>X</sub> numerically by minimization of action from the Lagrangian of the process, from which follows the decay width via the phenomenological formula. The Lagrangian is based on an extension of the Standard Model, the extended SU(4)-preon-model. A comparison of numerically calculated and observed decay widths for a large selection of decays shows a good agreement.
基金foundation by the National Key Basic Research and Development Project Program of China(No.2011CB201202-2)the Research Fund for the Doctoral Program of Higher Education(No.20120023120005)+1 种基金the Foundation of State Key Laboratory of Coal Resources and Safety Mining(No.SKLCRSM11KFB04)the Fundamental Research Funds for the Central Universities(No.2009kz03)
文摘Gas adsorption has an important influence on gas flow in a coal body.Research on the characteristics of coal and gas adsorption is the theoretical basis for studying gas flow in coal.In this paper,the interaction between methane,carbon dioxide and surface molecules of anthracite was simulated using the quantum chemistry method.Adsorption energy and adsorption configurations of different quantities of gas molecules absorbed on the coal surface were calculated.The results show that adsorption between coal and the two kinds of gas molecules is a physical adsorption process and there is an optimal configuration.Gas molecules are more easily adsorbed in the hydroxyl-containing side chain,while it is difficult for them to be adsorbed at the position of the benzene ring.Besides,carbon dioxide molecules are more readily adsorbed on the coal surface than methane molecules.The findings have an important significance in revealing the nature of gas adsorption in coal.
基金supported by National Natural Science Foundation of China(No.61901229 and No.62071242)the Project of Jiangsu Engineering Research Center of Novel Optical Fiber Technology and Communication Network(No.SDGC2234)+1 种基金the Open Research Project of Jiangsu Provincial Key Laboratory of Photonic and Electronic Materials Sciences and Technology(No.NJUZDS2022-008)the Post-Doctoral Research Supporting Program of Jiangsu Province(No.SBH20).
文摘This paper investigates a wireless powered and backscattering enabled sensor network based on the non-linear energy harvesting model, where the power beacon(PB) delivers energy signals to wireless sensors to enable their passive backscattering and active transmission to the access point(AP). We propose an efficient time scheduling scheme for network performance enhancement, based on which each sensor can always harvest energy from the PB over the entire block except its time slots allocated for passive and active information delivery. Considering the PB and wireless sensors are from two selfish service providers, we use the Stackelberg game to model the energy interaction among them. To address the non-convexity of the leader-level problem, we propose to decompose the original problem into two subproblems and solve them iteratively in an alternating manner. Specifically, the successive convex approximation, semi-definite relaxation(SDR) and variable substitution techniques are applied to find a nearoptimal solution. To evaluate the performance loss caused by the interaction between two providers, we further investigate the social welfare maximization problem. Numerical results demonstrate that compared to the benchmark schemes, the proposed scheme can achieve up to 35.4% and 38.7% utility gain for the leader and the follower, respectively.
文摘The stability of the magnetic dipole and the metamaterial with negative permeability are investigated. Analytical expressions of the interaction force and stiffness of the magnetic line and metamaterial with negative permeability are derived. The repulsive force between the magnetic line and the metamaterial exceeds the value of the maximum force in the magnet-superconductor system.
基金This work was supported by the Foundation of Education Committee of Gansu Province (021-227).
文摘Five optimized geometries of F-?(H2O)n (n = 1, 2) were obtained with ab initio calculation at the B3LYP/6-311++G** level. The accurate intermonomer interaction energy was calculated using the MP2 electron correlation correction as well as the basis set superposition error correction by the Boys-Bernardi “counterpoise” protocol. Natural bond orbital (NBO) theory was applied to quantify the relative strength of these interactions and account for their effects on the stability, structural and vibrational parameters of Fˉ?(H2O)n (n = 1, 2). It is shown that the charge transferring from the lone pair of F-1 to the σ?OH(…F) antibonding orbital is important. The results indicate the occupancy of σ?OH(…F) is increased (denoted ?σ?OH(…F)) and the σOH(…F) bond is leng- thened (denoted ?ROH(…F)), leading to the red-shift and the red-shift values have linear correlation with both ?σ?OH(…F) and ?ROH(…F).
文摘The main goal of this study was to investigate the effects of selected ship collision parameter values on the characteristics of the absorbed energy in several ship collision scenarios. Non-linear simulations were performed using a finite element method (FEM) to obtain virtual experiment data. In the present research, the size of the side damage from a collision phenomenon were measured and used to verify the numerical configuration together with the calculation results using an empirical equation. Parameters in the external dynamics of a ship collision such as the location of the contact point and velocity of the striking ship were taken into consideration. The internal energy and deformation size on the side structure were discussed further in a comparative study. The effects of the selected parameters on several structural behaviors, namely energy, force, and damage extent were also observed and evaluated in this section. Stiffener on side hull was found to contribute significantly into resistance capability of the target ship against penetration of the striking bow. Remarkable force during penetration was observed to occur when inner shell was crushed as certain velocity was applied in the striking bow.
基金Supported by the National Key Research and Development Program of China (Grant No. 2017YFA0402300)the National Natural Science Foundation of China (Grant Nos. 11774344 and 11474033)。
文摘The transition energies, E1 transitional oscillator strengths of the spin-allowed as well as the spin-forbidden and the corresponding transition rates, and complete M1, E2, M2 forbidden transition rates for 1s^(2), 1s2s, and 1s2p states of He I, are investigated using the multi-configuration Dirac–Hartree–Fock method. In the subsequent relativistic configuration interaction computations, the Breit interaction and the QED effect are considered as perturbation, separately. Our transition energies, oscillator strengths, and transition rates are in good agreement with the experimental and other theoretical results. As a result, the QED effect is not important for helium atoms, however, the effect of the Breit interaction plays a significant role in the transition energies, the oscillator strengths and transition rates.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11374195 and 21403133)Taishan Scholar Project of Shandong Normal University,China+1 种基金the Promotive Research Fund for Excellent Young and Middle-aged Scientists of Shandong Province,China(Grant No.BS2014cl001)the China Postdoctoral Science Foundation(Grant No.2014M560571)
文摘Influence of intramolecular π-π interaction on the luminescent properties of thermally activated delayed fluorescence(TADF) molecule(3, 5-bis(3,6-di-tert-butyl-9 H-carbazol-9-yl)-phenyl)(pyridin-4-yl) methanone(DTCBPY) is theoretically studied by using the density functional theory(DFT) and time-dependent density functional theory(TD-DFT).Four conformations(named as A, B, C, and D) of the DTCBPY can be found by relax scanning, and the configuration C corresponds to the luminescent molecule detected experimentally. Besides, we calculate the proportion of each conformation by Boltzmann distribution, high configuration ratios(44% and 52%) can be found for C and D. Moreover, C and D are found to exist with an intramolecular π-π interaction between one donor and the acceptor; the intramolecular interaction brings a smaller Huang-Rhys factor and reduced reorganization energy. Our work presents a rational explanation for the experimental results and demonstrates the importance of the intramolecular π-π interaction to the photophysical properties of TADF molecules.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11174117 and 10974078)the Program for Scientific Research Innova-tion Team in Colleges and Universities of Shandong Province,China
文摘The potential energy curves (PECs) of the 3Π states of GaX (X=F, Cl, and Br) molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions (APEFs) using the Murrell–Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.
基金supported by the National Science Fundation of China(No.U1937601),and the National Natural Science Foundation of China(Grant No.NSFC51905471).
文摘The interface properties of Fe(101)/zinc silicate modified by organo-siloxane(KH-570)was studied by using the method of molecular dynamics simulation.By calculating the temperature and energy fluctuation of equilibrium state,equilibrium concentration distribution,MSD of layer and different groups,and interaction energy of two interface models,the influencing mechanism on the interface properties of adding organosiloxane into coating system was studied at the atomic scale.It shows that the temperature and energy of interface oscillated in a small range and it was exited in a state of dynamic equilibrium within the initial simulation stage(t<20 ps).It can be seen from the multiple peak states of concentration distribution that the iron substrate,organo-siloxane and zinc silicate are distributed in the form of a concentration gradient in the real environment.The rapid diffusion of free zinc powder in zinc silicate coating was the essential reason that affected the comprehensive properties of coating.The interface thickness decreased from 7.45 to 6.82Å,the MSD of free zinc powder was effectively reduced,and the interfacial energy was increased from 104.667 to 347.158 kcal/mol after being modified by organo-siloxane.
基金supported by the Creative Groups of Natural Science Foundation of Hubei Province,China(Grant No.2021CFA030)the National Natural Science Foundation of China(Grant Nos.41872210 and 41274111).
文摘The threshold values of CO_(2) gas stripped off membranous residual oil from the pore walls are not clear under different temperatures, pressures and wettability conditions. The extent to which temperature, pressure and wettability influence CO_(2) flooding for enhancing the recovery of residual oil in membranous formations also remains uncertain. Therefore, further quantitative characterization is entailed. In this study, the molecular dynamics method was employed to explore CO_(2) flooding under different temperatures, pressures and wettability conditions, aiming to enhance the production of membranous residual oil. The results reveal that the interaction energy between CO_(2), decane molecules and pore walls exhibits a decrease with increasing temperature and an increase with increasing pressure, respectively, in distinct wettability scenarios. When the temperature was at or below 363 K and the pressure was not lower than 40 MPa, CO_(2) gas could detach the membranous residual oil from the pore walls in the water-wet systems. When the temperature was equal to 363 K and the pressure remained under 40 MPa, or the temperature surpassed 363 K, CO_(2) gas failed to detach the membranous residual oil from the pore walls in the water-wet systems. For the mixed-wet and oil-wet systems, CO_(2) molecules could not detach the membranous residual oil from the pore walls. The hierarchy of influence regarding temperature, pressure and wettability on the competitive adsorption capacity of CO_(2) and decane molecules on the pore walls emerged as follows: wettability > temperature > pressure. The findings of this study offer valuable insights into the application of CO_(2) gas flooding for the exploitation of membranous residual oil on pore walls.
基金Supported by the National SKA Program of China(2022SKA0110200,2022SKA0110203)the National Natural Science Foundation of China(11975072,11875102,11835009)。
文摘We consider a new cosmological model(calledΛCDM),in which the vacuum energy interacts with matter and radiation,and test this model using the current cosmological observations.Using the CMB+BAO+SN(CBS)dataset to constrain the model,we find that H_(0) and S_(8) tensions are relieved to 2.87σand 2.77σ,respectively.However,in this case,theΛCDM model is not favored by the data,compared withΛCDM.We find that when the H_(0) and S_(8) data are added to the data combination,the situation is significantly improved.In the CBS+H_(0) case,the model relieves the H_(0) tension to 0.47σ,and the model is favored overΛCDM.In the CBS+H_(0)+S_(8) case,we obtain a synthetically best situation,in which the H_(0) and S_(8) tensions are relieved to 0.72σand 2.11σ,respectively.In this case,the model is most favored by the data.Therefore,this cosmological model can greatly relieve the H_(0) tension and simultaneously effectively alleviate the S_(8) tension.
基金supported by the National Key R&D Program of China(2018YFB0605804)the National Natural Science Foundation of China(21606237)+2 种基金the Transformational Technologies for Clean Energy and Demonstration,Strategic Priority Research Program of the Chinese Academy of Sciences(XDA 21030500)the Fund of State Key Laboratory of Multiphase Complex Systems,IPE,CAS(MPCS-2019-A-02)the DNL Cooperation Fund,CAS(DNL180202)。
文摘The separation of methanol(MeOH)and dimethyl carbonate(DMC)is important but difficult due to the formation of an azeotropic mixture.In this work,isobaric vapor–liquid equilibrium(VLE)data for the ternary systems containing different imidazolium–based ionic liquids(ILs),i.e.MeOH+DMC+1-butyl-3-methy-limidazolium bis[(trifluoromethyl)sulfonyl]imide([Bmim][Tf2N]),MeOH+DMC+1-ethyl-3-methyl-imidazolium bis[(trifluoromethyl)sulfonyl]imide([Emim][Tf2N]),and MeOH+DMC+1-ethyl-3-methylimidazolium hexafluorophosphate([Emim][PF6])were measured at 101.3 kPa.The mole fraction of IL was varied from0.05 to 0.20.The experimental data were correlated with the NRTL and Wilson equations,respectively.The results show that imidazolium-based ILs were beneficial to improve the relative volatility of MeOH to DMC,and[Bmim][Tf2 N]showed a much more excellent performance on the activity coefficient of MeOH.The interaction energies of system components were calculated using Gaussian program,and the effects of cation and anion on the separation coefficient of the azeotropic system were discussed.
基金Supported by the National Natural Science Foundation of China(No20502022)the Natural Science Foundation of Zhe-jiang Province(NoY406374)
文摘Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were performed at the level of MP2/Lanl2DZ^* to gain a deeper insight into the nature of the N--Br halogen bonding. For the small complexes, H3 C--Br… NH3 and H2 N--Br…NH3 , the primary calculation has demonstrated that the N--Br in H2 N--Br… NH3 can form a much stronger halogen-bonding complex than the C--Br. A comparison of neutral hydrogen bond complex series reveals that the electron-donating capacities of the atoms decrease in the order, N 〉 O 〉 S; 0 ( sp^3 ) 〉 0 ( sp^2 ), which is adequate for the C--Br halogen bonding. Interaction energies, in conjunction with the geometrical parameters show that the affinitive capacity of trihalide anions X^-3 with N-bromosuccinimide are markedly lower than that of the corresponding X^- with N-bromosuccinimide, even lower than those of neutral molecules with N-bromosueeinimide. AIM analyses further eorffirmed the above results.