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Molecular dynamics simulations are performed with the recently developed empirical interaction potential by Morelon et al. Thermodynamics properties of solid UO2 that have been assessed include melt point, density, enthalpy, heat capacity, lattice parameter variation with temperature, mean-square-displacement and diffusion coefficients of oxygen ion. The results are compared with the data in literature and it is suggested that the rigid ionic potential provides perfect results below the superionic range. The data showing thermodynamics properties will become unacceptable when the temperature is higher than 2500 K. Compared with the previous empirical potentials, the empirical potential developed by Morelon et al. improves the agreement of these data with the recommend ones. 相似文献
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随着地震断裂带气体观测技术的快速发展,为了对地震进行精确的预报,减少因地震给人民群众生命和财产带来的损失,根据甲烷气体的释放与地震前上地壳岩石的微裂隙有直接关系的这一微观变化,设计并研制中红外痕量甲烷气体检测仪。仪器采用激发波长为7.65 μm的量子级联激光器(QCL),结合双光路长度为76 m的多次反射herriott长光程气体吸收池,可以在4 s的采样时间内实现40 nmol·mol-1气体检测灵敏度。同时,采用半导体激光器频率调制直接光谱吸收技术,降低了该仪器噪声的主要来源1/f噪声,使气体检测下限达到5 nmol·mol-1 (40 s采用时间)。在野外实验中,利用可控震源车作为模拟地震源,将6个痕量甲烷检测仪以100 m为距离等间隔放置,对距震源中心不同距离下的地表面甲烷气体浓度进行动态测量。实验表明,该仪器可以监测地震前地下痕量甲烷气体的释放,为地震前兆预警提供新的途径。 相似文献
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This paper performs atomic simulations of the nucleation and growth of Xe bubble in UO2 at 1600 K.The bubble growth was simulated up to the bubble containing 50 Xe atoms.The Xe atoms were added directly to the bubble one by one,followed by a relaxation of the system for several picoseconds.The simulations estimated the bubble pressure and radius at different Xe concentrations.The results indicate that the bubble pressure drops with the increasing Xe/U and bubble size at low Xe concentration,while the pressure will increase with the Xe/U ratio at high Xe concentration.The swelling of the system associated with the bubble growth was also obtained.Finally,the recovery of the damaged structure was investigated. 相似文献
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Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation 下载免费PDF全文
This paper performs molecular dynamics simulations to investigate the role of the monovalent cations K, Na and the divalent cation Ca on the stability and swelling of montmorillonite. The recently developed CLAYFF force field is used to predict the basal spacing as a function of the water content in the interlayer. The simulations reproduced the swelling pattern of these montmorillonites, suggesting a mechanism of their hydration different (K+ 相似文献
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目前,随着高新技术的迅猛发展,以及计算机硬件和软件技术的不断开发利用,以计算机为硬件环境,配以图像卡、逐帧控制卡或帧存储器,以及国际流行的三维动画创作软件等组合而成的电脑三维动画创作系统已风靡全球。在国内三维动画领域中,美国AUTODESK公司的3D-studio三维动画创作软 相似文献
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