Single Shock Compression of Fluid Deuterium by QMC Simulation
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摘要: 液氢在较宽压力与温度范围内具有复杂的物理特性，须从分子层面构建精确模型开展探索研究。利用电子-核耦合的CEIMC法模拟液氘单次冲击实验，分析了液氘冲击特性，当压力达50.3 GPa时液氘具有最大压缩率4.48，在110 GPa冲击压力附近未发现有压缩率急剧增大的迹象。选用合适的Al基板材料模型，建立了液氘单次压缩状态与实验条件间的关系，总结了单次冲击实验规律。得到的状态方程与现有动高压实验结果一致，也与经修正后的100 GPa以上压力的Omega激光实验值吻合，说明采用基于共振价键理论的波函数后，CEIMC法可应用于液氘的冲击模拟。
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关键词:
- 单次冲击压缩 /
- 液氘 /
- Hugoniot曲线 /
- QMC法
Abstract: Since liquid hydrogen has some complex physical behaviors in a relatively wide range of pressure and temperature, one more accurate and appropriate ab-initio simulation method is urgently required.We used the Coupled Electron-Ion Monte Carlo (CEIMC) method to simulate the single shock compression experiment of deuterium, and systematically studied its thermodynamic properties under high pressure.It is shown that the liquid deuterium principle Hugoniot has a maximum compression ratio of 4.48 at about 50.3 GPa, but the compression ratio does not increase gradually around 110 GPa.By utilizing an appropriate aluminum impedance match model, we have established the correlations between the states of compressed deuterium and the shock or particle velocities in aluminum taken before the shock wave crossing the Al-D2 interface, and contemporarily summarized the physical processes of liquid deuterium under single shock compression in detail.The calculation results are not only in very good agreement with the existing experiments via different high-pressure generating technologies, but also consistent with the data above 100 GPa corrected from the Omega Laser driven experiment.Therefore, the CEIMC method combined with the wave function based on the resonant valence bond theory is very suitable for the simulations of shocked liquid deuterium.-
Key words:
- single shock compression /
- liquid deuterium /
- Hugoniot curve /
- QMC method
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图 1 液氘冲击Hugoniot曲线的实验及计算结果
Figure 1. Experimental and calculation results for deuterium Hugoniot curve
图 2 轻气炮范围内液氘压力、温度与密度关系
Figure 2. Pressure and temperature versus density for deuterium in the gas gun range
图 3 液氘压力、压缩率与冲击温度关系
Figure 3. Pressure and compression ratio versus temperature for D2
图 4 液氘温度、压力及能量与压缩率关系
Figure 4. Temperature, pressure and energy versus compression ratio for D2
图 5 液氘冲击波速度及压力与粒子速度关系
Figure 5. Shock velocity and pressure versus particle velocity in D2
图 6 液氘粒子速度和冲击波速度与温度关系
Figure 6. Particle velocity and shock velocity versus temperature for D2
图 7 液氘冲击波速度及压力与Al基板入射冲击波速度关系
Figure 7. Shock velocity and pressure in D2 versus incident shock velocity in Al
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