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
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
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
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
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
Thermal recovery techniques for producing oil sands have substantial environmental impacts.Surfactants can efficiently improve thermal bitumen recovery and reduce the required amount of steam.Such a technique requires...Thermal recovery techniques for producing oil sands have substantial environmental impacts.Surfactants can efficiently improve thermal bitumen recovery and reduce the required amount of steam.Such a technique requires solid knowledge about the interaction mechanism between surfactants,bitumen,water,and rock at the nanoscale level.In particular,oil sands ores have extremely complex mineralogy as they contain many clay minerals(montmorillonite,illite,kaolinite).In this study,molecular dynamics simulation is carried out to elucidate the unclear mechanisms of clay minerals contributing to the bitumen recovery under a steam-anionic surfactant co-injection process.We found that the clay content significantly influenced an oil detachment process from hydrophobic quartz surfaces.Results reveal that the presence of montmorillonite,illite,and the siloxane surface of kaolinite in nanopores can enhance the oil detachment process from the hydrophobic surfaces because surfactant molecules have a stronger tendency to interact with bitumen and quartz.Conversely,the gibbsite surfaces of kaolinite curb the oil detachment process.Through interaction energy analysis,the siloxane surfaces of kaolinite result in the most straightforward oil detachment process.In addition,we found that the clay type presented in nanopores affected the wettability of the quartz surfaces.The quartz surfaces associated with the gibbsite surfaces of kaolinite show the strongest hydrophilicity.By comparing previous experimental findings with the results of molecular dynamics(MD)simulations,we observed consistent wetting characteristics.This alignment serves to validate the reliability of the simulation outcomes.The outcome of this paper makes up for the lack of knowledge of a surfactant-assisted bitumen recovery process and provides insights for further in-situ bitumen production engineering designs.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 path integral Monte Carlo(PIMC) method is employed to study the thermal properties of C70 with one, two,and three H2 molecules confined in the cage, respectively. The interaction energies and vibrationally average...The path integral Monte Carlo(PIMC) method is employed to study the thermal properties of C70 with one, two,and three H2 molecules confined in the cage, respectively. The interaction energies and vibrationally averaged spatial distributions under different temperatures are calculated to evaluate the stabilities of(H2)n@C70(n = 1, 2, 3). The results show that(H2)2@C70is more stable than H2@C70. The interaction energy slowly changes in a large temperature range,so temperature has little effect on the stability of the system. For H2@C70and(H2)2@C70, the interaction energies keep negative; however, when three H2 molecules are in the cage, the interaction energy rapidly increases to a positive value.This implies that at most two H2 molecules can be trapped by C70. With an increase of temperature, the peak of the spatial distribution gradually shifts away from the center of the cage, but the maximum distance from the center of H2 molecule to the cage center is much smaller than the average radius of C70.展开更多
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 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.
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.
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.
文摘Thermal recovery techniques for producing oil sands have substantial environmental impacts.Surfactants can efficiently improve thermal bitumen recovery and reduce the required amount of steam.Such a technique requires solid knowledge about the interaction mechanism between surfactants,bitumen,water,and rock at the nanoscale level.In particular,oil sands ores have extremely complex mineralogy as they contain many clay minerals(montmorillonite,illite,kaolinite).In this study,molecular dynamics simulation is carried out to elucidate the unclear mechanisms of clay minerals contributing to the bitumen recovery under a steam-anionic surfactant co-injection process.We found that the clay content significantly influenced an oil detachment process from hydrophobic quartz surfaces.Results reveal that the presence of montmorillonite,illite,and the siloxane surface of kaolinite in nanopores can enhance the oil detachment process from the hydrophobic surfaces because surfactant molecules have a stronger tendency to interact with bitumen and quartz.Conversely,the gibbsite surfaces of kaolinite curb the oil detachment process.Through interaction energy analysis,the siloxane surfaces of kaolinite result in the most straightforward oil detachment process.In addition,we found that the clay type presented in nanopores affected the wettability of the quartz surfaces.The quartz surfaces associated with the gibbsite surfaces of kaolinite show the strongest hydrophilicity.By comparing previous experimental findings with the results of molecular dynamics(MD)simulations,we observed consistent wetting characteristics.This alignment serves to validate the reliability of the simulation outcomes.The outcome of this paper makes up for the lack of knowledge of a surfactant-assisted bitumen recovery process and provides insights for further in-situ bitumen production engineering designs.
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.
基金supported by the National Natural Science Foundation of China(Grant Nos.11474207 and 11374217)
文摘The path integral Monte Carlo(PIMC) method is employed to study the thermal properties of C70 with one, two,and three H2 molecules confined in the cage, respectively. The interaction energies and vibrationally averaged spatial distributions under different temperatures are calculated to evaluate the stabilities of(H2)n@C70(n = 1, 2, 3). The results show that(H2)2@C70is more stable than H2@C70. The interaction energy slowly changes in a large temperature range,so temperature has little effect on the stability of the system. For H2@C70and(H2)2@C70, the interaction energies keep negative; however, when three H2 molecules are in the cage, the interaction energy rapidly increases to a positive value.This implies that at most two H2 molecules can be trapped by C70. With an increase of temperature, the peak of the spatial distribution gradually shifts away from the center of the cage, but the maximum distance from the center of H2 molecule to the cage center is much smaller than the average radius of C70.
