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ABSTRACTWe study the structural, energetic and electronic properties of the structured water chain clusters within the density functional theory. We refer the structured water chains to those water clusters that have specific geometric patterns stretched along one direction. External electric field required to keep the structures open chain, thereby preventing them to form closed structures, is applied along the length of the chain. The structures are essentially periodic with basic repeating unit consisting of the corner- or edge-sharing 4-, 5- or 6-membered ring water clusters. Our calculations underscore the possible existence of such structured water clusters in the electrostatic environments, which we simulate in its simplicity employing a dipolar, uniform and static electric field. Analysis reveals that the 5-membered ring water chain clusters, i.e. the pentamer chain clusters have the lowest average dipole moment per water molecule while the threshold field, that marks the onset of the field-induced closure of the HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) energy gap, is highest, followed by that for the tetramer and hexamer chains. The results suggest that the pentamer chains are the most stable clusters over a wide range of electric fields. 相似文献
23.
ABSTRACTThis study computes the potential energy curves of the X1Σ+, A1Π, B1Δ, C1Σ+, and D1Π states of AlO+ cation and the transition dipole moments between them. The orders of the rotationless radiative lifetimes are 10–100?μs for the A1Π state, 1–1000?ms for the B1Δ state, 10?ns for the first well and 100?ns for the second well of the C1Σ+ state, and 1?μs for the D1Π state. Emissions of the B1Δ–A1Π and D1Π–C1Σ+ systems are so weak that they are hardly measured via spectroscopy, the emissions of the C1Σ+–X1Σ+, C1Σ+–A1Π, and D1Π–X1Σ+ systems are so strong that they can be detected readily, and emissions of the A1Π–X1Σ+ and D1Π–A1Π systems can be observed through spectroscopy only by a significant effort. There is a strong great similarity between spontaneous emissions of the A1Π–X1Σ+ system of the AlO+ cation and the A2Π–X2Σ+ system of the AlO radical. The emissions of the A2Π–X2Σ+ system of the AlO radical have been measured in outer space Therefore, it is highly possible that the emissions of the A1Π–X1Σ+ system of the AlO+ cation can be detected in the astrophysical media. 相似文献
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利用非径向-SBM和CCR模型测算了我国30个省市(暂不包括西藏和港澳台地区)2007-2016年间的环境规制强度以及能源效率,构建面板平滑转移回归模型(PSTR),分析了环境规制强度对我国能源效率的连续非线性变化的影响.研究结果显示,全国环境规制强度对我国能源效率存在非线性效应,二者之间呈倒“U”型关系.环境规制强度小于门槛值0.6376时,环境规制对能源效率产生创新补偿效应,当环境规制强度高于门槛值0.6376时,环境规制对能源效率产生遵循成本效应.而我国东西部地区的环境规制强度与地区能源效率间却存在着与之相反的“U”型效应. 相似文献
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Marzyeh Mohammadi 《Molecular physics》2020,118(5)
The present study compared the interactions among Na +, K +, Mg2+ and Ca2+, thymine and its tautomers in the gas and solvent phase, an interaction dependent upon the electronic construction of the tautomers. Three types of cation interaction with thymine and its tautomers were observed. In the first one, the metal cations interacted with a lone pair of nitrogen or oxygen of the tautomers. In the second type, there was an interaction among the cations, nitrogen and oxygen at the same time; the last one was that of cations with the electron density of thymine π-system, where the cations were perpendicular to the ring of thymine. The interaction of metals cation with tautomers was studied in the gas and solvent phases; a comparison was then made between interactions in two phases. The interaction energy for all complexes indicated the stability of complexes, an energy which was higher in Ca2+ and Mg2+ compared with Na+ and K+. Concerning K+ and Na+, the stability of all complexes of tautomers was greater than that of thymine complexes; however, the stability of certain Ca2+ and Mg2+ complexes was lower than the complexes of thymine. 相似文献
28.
QiuHong Wang Abdusalam Abdukerim Wei Chen Xun Chen YunHua Chen XiangYi Cui YingJie Fan DeQing Fang ChangBo Fu LiSheng Geng Karl Giboni Franco Giuliani LinHui Gu XuYuan Guo Ke Han ChangDa He Di Huang Yan Huang YanLin Huang Zhou Huang Peng Ji XiangDong Ji YongLin Ju YiHui Lai Kun Liang HuaXuan Liu JiangLai Liu WenBo Ma YuGang Ma YaJun Mao Yue Meng Parinya Namwongsa KaiXiang Ni JinHua Ning XuYang Ning XiangXiang Ren ChangSong Shang Lin Si AnDi Tan AnQing Wang HongWei Wang Meng Wang SiGuang Wang XiuLi Wang Zhou Wang MengMeng Wu ShiYong Wu JingKai Xia MengJiao Xiao PengWei Xie BinBin Yan JiJun Yang Yong Yang ChunXu Yu Jumin Yuan Dan Zhang HongGuang Zhang Tao Zhang Li Zhao QiBin Zheng JiFang Zhou Ning Zhou XiaoPeng Zhou 《中国科学:物理学 力学 天文学(英文版)》2020,(3):54-63
In dark matter direct detection experiments,neutron is a serious source of background,which can mimic the dark matter-nucleus scattering signals.In this paper,we present an improved evaluation of the neutron background in the PandaX-II dark matter experiment by a novel approach.Instead of fully relying on the Monte Carlo simulation,the overall neutron background is determined from the neutron-induced high energy signals in the data.In addition,the probability of producing a dark-matter-like background per neutron is evaluated with a complete Monte Carlo generator,where the correlated emission of neutron(s)andγ(s)in the(α,n)reactions and spontaneous fissions is taken into consideration.With this method,the neutron backgrounds in the Run 9(26-ton-day)and Run 10(28-ton-day)data sets of PandaX-II are estimated to be(0.66±0.24)and(0.47±0.25)events,respectively. 相似文献
29.
采用密度泛函理论的B3LYP, B3P86, B1B95, P3PW91和PBE1PBE方法结合SDD, LANL2DZ和CEP-121G基组计算了d~(10)组态二聚物MN(M=Ga, Ge, In, Sn和Sb; N=M和Al)的几何结构.采用B3P86/SDD进一步研究了MN@H_2O团簇的几何结构及吸附能.结果表明,水分子结合在二聚物M_2上时,对二聚物影响较大,对水分子自身影响较小.将M_2中Ga, Ge, In, Sn或Sb替换一个原子为Al时,水分子在GeAl和SnAl上的吸附能变化较大,而在GaAl, InAl和SbAl上吸附能变化较小.另外, H_2O吸附在Ga, Ge, In, Sn和Sb上时,与吸附在Al上时,吸附能的变化不大. 相似文献
30.
《Wave Motion》2020
Acoustic properties of an additive-manufactured SiC scaffold with hexagonal symmetry fabricated by the robocasting method are studied both numerically and experimentally. The numerical analysis is based on the finite element method (FEM) using Bloch boundary conditions. The calculations show both angular and frequency dispersion of the acoustic waves with wavelengths comparable to the spacing between the rods, i.e., on a millimeter scale, indicating interesting acoustic properties in the MHz range. The dispersion character leads to focusing of the energy propagation into the directions of the rods of the hexagonal structure. This is illustrated by modal-based calculations of the propagation of longitudinal and out-of-plane shear wave packets with a dominant wavelength. The experimental analysis consists of two steps, the measurement of the resonant spectrum and shear wave propagation character. The measured resonant spectrum is in good agreement with the one calculated using numerically obtained low-frequency properties of the structure, also showing the quality of the overall manufactured structure. The time-domain measurement shows significant changes in the energy propagation between low and high frequencies, as predicted by FEM calculations. 相似文献