Inverse halogen bonds interactions involving Br in the electronic deficiency systems of CH3＋...Br-Y （Y=H, CCH, CN, NC） have been investigated by B3LYP/6- 311＋＋G（d, p） and MP2/6-311＋＋G（d, p） methods. The cal...Inverse halogen bonds interactions involving Br in the electronic deficiency systems of CH3＋...Br-Y （Y=H, CCH, CN, NC） have been investigated by B3LYP/6- 311＋＋G（d, p） and MP2/6-311＋＋G（d, p） methods. The calculated interaction energies with basis set super-position error correction of the four IXBs complexes are 218.87, 219.48, 159.18, and 143.05kJ/mol （MP2/6-311＋＋G（d, p））, respectively. The relative stabilities of the four complexes increased in the order： CH3＋ … BrCN〈CH3＋…- BrNC〈CH3＋… BrH≈CH3＋ …BrCCH. Natural bond orbital theory analysis and the chemical shifts calculation of the related atoms revealed that the charges flow from Br-Y to CH3e. Here, the Br of Br-Y acts as both a halogen bond donor and an electron donor. Therefore, compared with conventional halogen bonds, the IXBs complexes formed between Br-Y and CH3＋. Atoms-in-molecules theory has been used to investigate the topological properties of the critical points of the four IXBs structures which have more covalent content.展开更多
Mining activities may cause serious damages to the river ecological environment in mining areas. It has been realized that challenging is faced for optimal decision-making on the river ecological restoration resulting...Mining activities may cause serious damages to the river ecological environment in mining areas. It has been realized that challenging is faced for optimal decision-making on the river ecological restoration resulting from system complexity, multi-objectives, long term restoration in which multiple stages may be needed to take, and difficulty in detailed process quan- tification. By analyzing and fully reflecting the differences between the central zone and surrounding zones of the restored river passing through the mining area, the comprehensive evaluation index systems of the central zone and surrounding zones are separately suggested firstly. Then a scenario-based optimization decision-making model for river ecological restoration in min- ing areas was established with taking advantages of spatial divisions and following procedure of first going through optimiza- tion by sub-region level, then optimizing by integration. Then, a framework for scenario-based optimal decision-making on water-deficient river ecological restoration in mining areas is proposed in which a multi-objective and multi-stage spatial division optimization method is considered to improve decision-making efficiency and enhance its practicability. It is indicated that this optimization framework is reasonable and practical, which is expected to offer reliable decision support in identifying the effective solutions on optimal management of the water-deficient river ecological restoration in mining areas. At the same time, it has implications in general land reclamation and ecological restoration in the mining areas.展开更多
Spontaneous symmetry breaking is related to the appearance of emergent phenomena, while a non-vanishing order parameter has been viewed as the sign of turning into such symmetry-breaking phase. We study the spontaneou...Spontaneous symmetry breaking is related to the appearance of emergent phenomena, while a non-vanishing order parameter has been viewed as the sign of turning into such symmetry-breaking phase. We study the spontaneous symmetry breaking in the conventional superconductor and Bose–Einstein condensation with a continuous measure of symmetry by showing that both the many-body systems can be mapped into the many spin model. We also formulate the underlying relation between the spontaneous symmetry breaking and the order parameter quantitatively. The degree of symmetry stays unity in the absence of the two emergent phenomena, while decreases exponentially at the appearance of the order parameter which indicates the inextricable relation between the spontaneous symmetry and the order parameter.展开更多
Shape control has proven to be a powerful and versatile means of tailoring the properties of Bi2Se3 nanostructures for a wide variety of applications. Here, three different Bi2Se3 nanostructures, i.e., spiral-type nan...Shape control has proven to be a powerful and versatile means of tailoring the properties of Bi2Se3 nanostructures for a wide variety of applications. Here, three different Bi2Se3 nanostructures, i.e., spiral-type nanoplates, smooth nanoplates, and dendritic nanostructures, were prepared by manipulating the supersaturation level in the synthetic system. This mechanism study indicated that, at low supersaturation, defects in the crystal growth could cause a step edge upon which Bi2Se3 particles were added continuously, leading to the formation of spiral-type nanoplates. At intermediate supersaturation, the aggregation of amorphous Bi2Se3 particles and subsequent recrystallization resulted in the formation of smooth nanoplates. Furthermore, at high supersaturation, polycrystalline Bi2Se3 cores formed initially, on which anisotropic growth of Bi2Se3 occurred. This work not only advances our understanding of the growth mechanism but also offers a new approach to control the morphology of Bi2Se3 nanostructures.展开更多
基金This work was supported by the National Natural Science Foundation of China （No.51063006 and No.50975273） and the ＂QingLan＂ Talent Engineering Funds of Tianshui Normal University.
文摘Inverse halogen bonds interactions involving Br in the electronic deficiency systems of CH3＋...Br-Y （Y=H, CCH, CN, NC） have been investigated by B3LYP/6- 311＋＋G（d, p） and MP2/6-311＋＋G（d, p） methods. The calculated interaction energies with basis set super-position error correction of the four IXBs complexes are 218.87, 219.48, 159.18, and 143.05kJ/mol （MP2/6-311＋＋G（d, p））, respectively. The relative stabilities of the four complexes increased in the order： CH3＋ … BrCN〈CH3＋…- BrNC〈CH3＋… BrH≈CH3＋ …BrCCH. Natural bond orbital theory analysis and the chemical shifts calculation of the related atoms revealed that the charges flow from Br-Y to CH3e. Here, the Br of Br-Y acts as both a halogen bond donor and an electron donor. Therefore, compared with conventional halogen bonds, the IXBs complexes formed between Br-Y and CH3＋. Atoms-in-molecules theory has been used to investigate the topological properties of the critical points of the four IXBs structures which have more covalent content.
文摘Mining activities may cause serious damages to the river ecological environment in mining areas. It has been realized that challenging is faced for optimal decision-making on the river ecological restoration resulting from system complexity, multi-objectives, long term restoration in which multiple stages may be needed to take, and difficulty in detailed process quan- tification. By analyzing and fully reflecting the differences between the central zone and surrounding zones of the restored river passing through the mining area, the comprehensive evaluation index systems of the central zone and surrounding zones are separately suggested firstly. Then a scenario-based optimization decision-making model for river ecological restoration in min- ing areas was established with taking advantages of spatial divisions and following procedure of first going through optimiza- tion by sub-region level, then optimizing by integration. Then, a framework for scenario-based optimal decision-making on water-deficient river ecological restoration in mining areas is proposed in which a multi-objective and multi-stage spatial division optimization method is considered to improve decision-making efficiency and enhance its practicability. It is indicated that this optimization framework is reasonable and practical, which is expected to offer reliable decision support in identifying the effective solutions on optimal management of the water-deficient river ecological restoration in mining areas. At the same time, it has implications in general land reclamation and ecological restoration in the mining areas.
基金Supported by the National 973 Program under Grant No.2014CB921403the National Key Research and Development Program under Grant No.2016YFA0301201the National Natural Science Foundation of China under Grant Nos.11421063 and 11534002
文摘Spontaneous symmetry breaking is related to the appearance of emergent phenomena, while a non-vanishing order parameter has been viewed as the sign of turning into such symmetry-breaking phase. We study the spontaneous symmetry breaking in the conventional superconductor and Bose–Einstein condensation with a continuous measure of symmetry by showing that both the many-body systems can be mapped into the many spin model. We also formulate the underlying relation between the spontaneous symmetry breaking and the order parameter quantitatively. The degree of symmetry stays unity in the absence of the two emergent phenomena, while decreases exponentially at the appearance of the order parameter which indicates the inextricable relation between the spontaneous symmetry and the order parameter.
基金Acknowledgements This work was supported by Collaborative Innovation Center of Suzhou Nano Science and Technology, MOST of China （No. 2014CB932700）, 2015SRG-HSC049, National Natural Science Foundation of China （Nos. 21203173, 21573206, 11574281, 51371164, 51132007, and J1030412）, Strategic Priority Research Program B of the CAS （No. XDB01020000）, and Fundamental Research Funds for the Central Universities （Nos. WK2340000050, WK2060190025, and WK3510000002）.
文摘Shape control has proven to be a powerful and versatile means of tailoring the properties of Bi2Se3 nanostructures for a wide variety of applications. Here, three different Bi2Se3 nanostructures, i.e., spiral-type nanoplates, smooth nanoplates, and dendritic nanostructures, were prepared by manipulating the supersaturation level in the synthetic system. This mechanism study indicated that, at low supersaturation, defects in the crystal growth could cause a step edge upon which Bi2Se3 particles were added continuously, leading to the formation of spiral-type nanoplates. At intermediate supersaturation, the aggregation of amorphous Bi2Se3 particles and subsequent recrystallization resulted in the formation of smooth nanoplates. Furthermore, at high supersaturation, polycrystalline Bi2Se3 cores formed initially, on which anisotropic growth of Bi2Se3 occurred. This work not only advances our understanding of the growth mechanism but also offers a new approach to control the morphology of Bi2Se3 nanostructures.
