CO₂ transports in the Earth’s interior play a crucial role in understanding the deep carbon cycle and the global climate changes. Currently, CO₂ transports inside of the Earth under extreme condition of pressure and temperature have not been understood well. In this study, the molecular dynamics (MD) calculations were performed to study CO₂ transports under different CO₂ pressures in slit-like magnesite pores with different pore sizes at 350~2500 K and 3~50 GPa are presented. Diffusion of CO₂ in magnesite was improved as the temperature increases but showed the different features as a function of pressure. The diffusion coefficients of CO₂ in magnesite were found in the range of . Magnesite with the pore size of 20~25 Å corresponds to the highest transports. Anisotropic diffusion of CO₂ in magnesite may help to understand the inhomogeneous distribution of carbon in the upper mantle. The time of CO₂ diffusion from the mantle to Earth surface was estimated to be around several tens of Ma and has an important effect on deep carbon cycle. The simulation of CO₂ transports based on the Earth condition provides new insights to revealing the deep carbon cycle in the Earth’s interiors.

中文翻译：

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CO2 在高压高温下在菱镁矿中的扩散分子动力学模拟

地球内部的CO ₂传输在理解深层碳循环和全球气候变化方面起着至关重要的作用。目前，CO ₂在极端压力和温度条件下在地球内部的传输尚未得到很好的理解。在这项研究中，进行了分子动力学（MD）计算，以研究不同 CO ₂压力下在 350~2500 K 和 3~50 GPa 下具有不同孔径的狭缝状菱镁矿孔隙中的CO ₂输运。随着温度升高，CO ₂在菱镁矿中的扩散得到改善，但表现出作为压力函数的不同特征。CO ₂在菱镁矿中的扩散系数范围为. 孔径为 20~25 Å 的菱镁矿对应于最高的传输。CO ₂在菱镁矿中的各向异性扩散可能有助于了解碳在上地幔中的不均匀分布。CO ₂从地幔扩散到地表的时间估计约为几十 Ma，对深部碳循环有重要影响。基于地球条件的 CO ₂传输模拟为揭示地球内部的深层碳循环提供了新的见解。