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CHEMEOS: A New Chemical-Picture-Based Model for Plasma Equation-of-State Calculations

机译:ChemeoS:一种新的基于化学图像的等离子体方程式计算模型

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We present the results of a new plasma equation-of-state (EOS) model currently under development at the Atomic and Optical Theory Group (T-4) in Los Alamos. This model is based on the chemical picture of the plasma and uses the free-energy-minimization technique and the occupation-probability formalism. The model is constructed as a combination of ideal and non-ideal contributions to the total Helmholtz free energy of the plasma including the effects of plasma microfields, strong coupling, and the hard-sphere description of the finite sizes of atomic species with bound electrons. These types of models have been recognized as a convenient and computationally inexpensive tool for modeling of local-thermal-equilibrium (LTE) plasmas for a broad range of temperatures and densities, We calculate the thermodynamic characteristics of the plasma (such as pressure and internal energy), and populations and occupation probabilities of atomic bound states. In addition to a smooth truncation of partition functions necessary for extracting ion populations from the system of Saha-type equations, the occupation probabilities can also be used for the merging of Rydberg line series into their associated bound-free edges.In the low-density, high-temperature regimes the plasma effects are adequately described by the Debye-Hückel model and its corresponding contribution to the total Helmholtz free energy of the plasma. In strongly-coupled plasmas, however, the Debye-Hückel approximation is no longer appropriate. In order to extend the validity of our EOS model to strongly-coupled plasmas while maintaining the analytic nature of our model, we adopt fits to the plasma free energy based on hypernetted-chain and Monte Carlo simulations. Our results for hydrogen are compared to other theoretical models. Hydrogen has been selected as a test-case on which improvements in EOS physics are benchmarked before analogous upgrades are included for any element in the EOS part of the new Los Alamos opacity code ATOMIC.
机译:我们目前正在在洛斯阿拉莫斯国家实验室的原子和光理论集团(T-4)开发一个新的等离子方程式-的状态(EOS)模型的结果。这个模型是基于等离子的化学图片,并使用免费的能量最小化技术和职业概率形式主义。该模型被构造为与所述等离子体包括等离子体microfields,强耦合,并与束缚电子的原子种类的有限尺寸的硬球描述的效果的总亥姆霍兹自由能理想的和非理想的贡献的组合。这些类型的模型已被确认为一种方便且计算便宜的工具,对于宽范围的温度和密度的局部热平衡的模型(LTE)等离子体,我们计算等离子体的热力学特性(如压力和内部能量),以及人口和原子束缚态的占用概率。除了必要的用于从沙下式方程系统提取离子群体分函数的平滑截,占领概率也可用于里德伯线系列的合并到其相关联的约束 - 自由edges.In低密度高温度状况的等离子体效应充分由德拜 - 休克尔模型和到等离子体的总亥姆霍兹自由能其相应的贡献说明。在强耦合等离子体,但是,德拜 - 休克尔近似不再合适。为了我们的EOS模型的有效性延伸到强耦合等离子体,同时保持我们的模型分析性质,我们采取拟合基于hypernetted链和Monte Carlo模拟的自由等离子体的能量。我们对氢结果相对于其他的理论模型。氢已被选择作为在其在EOS物理学的改进被包括在新的洛斯阿拉莫斯不透明度代码原子的EOS一部分的任何元素之前类似升级是基准测试情况。

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