共查询到18条相似文献,搜索用时 15 毫秒
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考虑两核之间的相互作用,采用单中心展开方法和B-splines技术构建氢分子离子的径向和角向波函数,计算超强平行外磁场中氢分子离子的能级Eb(m=0,-1,-2,-3,-4,-5)和两核间的平衡距离2R.计算中,磁场强度从2.35×106T变到2.35×108T.对比绝热变分近似计算结果,计算精度提高的范围在0.00015 Ry~0.0488 Ry之间;对比变分近似计算结果,计算精度提高的范围在0.0029 Ry~0.0257 Ry之间.这些计算结果表明,用二重B-splines基函数展开方法使氢分子离子的波函数的完备性更好,并能得到比绝热变分近似和绝热近似方法更高的计算精度. 相似文献
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用全原子分子动力学方法研究典型聚合物分子(PE,PEO和PP)与碳纳米管(CNT)及官能化碳纳米管(FCNT)界面的相互作用及扩散特性.动力学模拟显示:—CH3官能团具有减弱CNT与PE和PP的相互作用,但是,—CH3官能化后的CNT与PEO之间确有增强作用.分析含氧官能团(—OH和—COOH)官能化的CNT与PE,PEO和PP的相互作用,可知含氧官能团的确具有增强表面相互作用的功能,而且含氧原子越多,相互作用就越强.此外,—CH3,—OH,—COOH官能化后的CNT与PE,PP和PEO体系的总能量均减少,而且能量满足—COOH < —OH < —CH3.分析非键相互作用势(库仑能和范德瓦尔斯能),可知库伦相互作用是增强界面相互作用的主要作用能.官能化后的CNT/PE,CNT/PEO,CNT/PP体系的扩散系数都明显减小,且扩散系数大小满足—COOH < —OH < —CH3. 相似文献
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A Dirac picture perturbation theory is developed for the time evolution operator in classical dynamics in the spirit of the Schwinger–Feynman–Dyson perturbation expansion and detailed rules are derived for computations. Complexification formalisms are given for the time evolution operator suitable for phase space analyses, and then extended to a two-dimensional setting for a study of the geometrical Berry phase as an example. Finally a direct integration of Hamilton's equations is shown to lead naturally to a path integral expression, as a resolution of the identity, as applied to arbitrary functions of generalized coordinates and momenta. 相似文献
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We investigate the dynamics of probability distributions of an initially one-mode coherent field interacting with a four-state molecular system, which is a single magnet with a tunneling across an anisotropic barrier, using a numerically exact approach. The population for each state, the phase properties of and
, and
), the entropy are calculated for a model system. The model predicts that the molecule and field become asymptotically disentangled at half of the revival time, and that optical Schrödinger-cat and magnetic Schrödinger-cat states are generated.This paper was originally presented at the 5th International Conference on NEAR FIELD OPTICS and RELATED TECHNOLOGIES (NFO-5), which was held on December 6–10, 1998 at Coganoi Bay Hotel, Shirahama, Japan, in cooperation with the Japan Society of Applied Physics and Mombusho Grant-in Aid for Scientific Research on Priority Areas “Near-field Nano-optics” Project, sponsored by Japan Society for the Promotion of Science. 相似文献
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In this paper, the nonlinear interaction of ultra-high power laser beam with fusion plasma at relativistic regime in the presence of obliquely external magnetic field has been studied. Imposing an external magnetic field on plasma can modify the density profile of the plasma so that the thermal conductivity of electrons reduces which is considered to be the decrease of the threshold energy for ignition. To achieve the fusion of Hydrogen-Boron (HB) fuel, the block acceleration model of plasma is employed. Energy production by HB isotopes can be of interest, since its reaction does not generate radioactive tritium. By using the inhibit factor in the block model acceleration of plasma and Maxwell's as well as the momentum transfer equations, the electron density distribution and dielectric permittivity of the plasma medium are obtained. Numerical results indicate that with increasing the intensity of the external magnetic field, the oscillation of the laser magnetic field decreases, while the dielectric permittivity increases. Moreover, the amplitude of the electron density becomes highly peaked and the plasma electrons are strongly bunched with increasing the intensity of external magnetic field. Therefore, the magnetized plasma can act as a positive focusing lens to enhance the fusion process. Besides, we find that with increasing θ-angle (from oblique external magnetic field) between 0 and 90°, the dielectric permittivity increases, while for θ between 90° and 180°, the dielectric permittivity decreases with increasing θ. 相似文献
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磁共振成像(Magntic Resonance Imaging,MRI)技术是一种先进的医疗影像技术.在MRI系统中,通过梯度线圈电流快速切换方向,对待测区域施加梯度磁场,产生的梯度磁场会在其周围的金属体内激发出变化的涡旋电场,进而导致金属体内闭合的回路中产生对原来的梯度电流起抑制作用的感生电流,也就是我们所说的涡流.本文介绍了一种测量磁体涡流场的方法,结合电磁感应定律,设计了一种磁体涡流场测量装置,通过硬件采集以及软件处理的方法,将理想梯度场与实际磁场进行相减并将波形实时呈现,实验结果表明该方法可实现对磁体涡流场的测量. 相似文献
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We present experimental results on pressures and resistivities of expanded nickel and titanium at respective densities of 0.1 g/cm3 and 0.2 g/cm3, and in a range of temperature of 1‐3 eV that corresponds to the warm dense matter (WDM) regime. These data are used to benchmark different theoretical approaches. A comparison is presented between fully 3‐dimensional quantum molecular dynamics (QMD) methods, based on density functional theory, with average‐atom (AA) methods, that are essentially one dimensional. AA methods are used to identify interband transitions and photoionization thresholds. In this regime the evaluation of the thermodynamic properties as well as electrical properties is difficult due to the concurrence of density and thermal effects which directly drive the metal‐non‐metal transition. QMD simulations are also helpful to give a precise estimation of the temperature of experiments which is not directly accessible [1] (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
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M.R. Setare O. Hatami 《理论物理通讯》2009,51(6):1000-1002
Based on the shape invariance property we obtain exact solutions of the three-dimensional relativistic Klein Gordon equation for a charged particle moving in the presence of a certain varying magnetic field, and we also show its non-relativistic limit. 相似文献
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爆发沸腾换热和纳米流体传热具有很重要的理论和实用意义.但由于爆发沸腾传热过程中,液体内部空间温度梯度大,相变速度快,表现出一定的特殊性,纳米流体传热对其传热过程机理的研究,往往需要在实验条件难以实现的空间和时间极限下,充分研究液相和气相内部的温度、压力和运动状态及其空间分布.采用分子动力学的方法,通过对比研究纯水和碳纳米管/水混合体系爆发沸腾过程,对两种体系密度分布、温度场和应力场研究和对比分析,揭示碳纳米管/水混合体系的强化换热机理,探究碳纳米管对混合体系爆发沸腾换热和纳米流体传热的促进作用. 相似文献
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不均匀磁场中的静磁波传播和导波光衍射理论 总被引:2,自引:1,他引:1
理论研究了不均匀静磁场对静磁体波传播和导波光布拉格衍射特性的影响。计算表明,在场强不均匀磁场中,静磁体波的振幅有所增加,从而可以明显提高导波光的布拉各衍射效率。此外,有望通过不均匀静磁场来控制衍射光的发散。 相似文献
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Danish Iqbal Syed Mohd Danish Rizvi Md Tabish Rehman M. Salman Khan Abdulaziz Bin Dukhyil Mohamed F. AlAjmi Bader Mohammed Alshehri Saeed Banawas Qamar Zia Mohammed Alsaweed Yahya Madkhali Suliman A. Alsagaby Wael Alturaiki 《Entropy (Basel, Switzerland)》2022,24(5)
Neurodegenerative disorders involve various pathophysiological pathways, and finding a solution for these issues is still an uphill task for the scientific community. In the present study, a combination of molecular docking and dynamics approaches was applied to target different pathways leading to neurodegenerative disorders such as Alzheimer’s disease. Initially, abrineurin natural inducers were screened using physicochemical properties and toxicity assessment. Out of five screened compounds, a pentacyclic triterpenoid, i.e., Soyasapogenol B appeared to be the most promising after molecular docking and simulation analysis. Soyasapogenol B showed low TPSA (60.69), high absorption (82.6%), no Lipinski rule violation, and no toxicity. Docking interaction analysis revealed that Soyasapogenol B bound effectively to all of the targeted proteins (AChE, BuChE MAO-A, MAO-B, GSK3β, and NMDA), in contrast to other screened abrineurin natural inducers and inhibitors. Importantly, Soyasapogenol B bound to active site residues of the targeted proteins in a similar pattern to the native ligand inhibitor. Further, 100 ns molecular dynamics simulations analysis showed that Soyasapogenol B formed stable complexes against all of the targeted proteins. RMSD analysis showed that the Soyasapogenol B–protein complex exhibited average RMSD values of 1.94 Å, 2.11 Å, 5.07 Å, 2.56 Å, 3.83 Å and 4.07 Å. Furthermore, the RMSF analysis and secondary structure analysis also indicated the stability of the Soyasapogenol B–protein complexes. 相似文献
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Exact wave functions of the forced time-dependent two-dimensional harmonic oscillator in a static magnetic field are derived by unitary transformation. The geometrical phase induced by the driving force is the phase of the de Broglie wave associated with the particle moving according to the classical equation. Extending the idea of the Heisenberg correspondence principle to the time-dependent system, the exact classical solution
obtained from quantum matrix elements. 相似文献
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Two systems of polypropylene (PP), poly(lactic acid) (PLA) and ethylene vinyl alcohol copolymer (EVOH) ternary blends having different compositions were extruded in a co-rotating twin screw extruder. The first system was PP/PLA (75/25) with various EVOH contents, the second one was PP/EVOH (75/25) having various PLA contents. The effects of composition on the morphology and the tensile and impact properties of the blends were investigated. There were increases in the tensile modulus and tensile strength with an increase in the EVOH and PLA contents in the first and second systems, respectively. A molecular dynamics (MD) simulation was used to investigate the compatibility between the components. Prediction of the miscibility of the blends was carried out by determining the interaction parameters (χ), mixing energies (ΔHmix), phase diagrams and Gibbs free energies. The MD simulation showed a UCST behavior for the components. Moreover, the simulation results showed a compatibilizer effect for the EVOH component. The experimental values of the dynamic mechanical thermal analysis (DMTA) and mechanical properties were correlated to the MD results. There was a good correlation between the MD and DMTA results. The modulus values using the parallel and Davis models were near to the experimental ones. A good fitting to the mixture law with addition of EVOH confirmed a good compatibilzing effect of it between the PP and PLA components. 相似文献