关于二氧化碳水合物基础物性的研究,对二氧化碳置换开采天然气水合物和工业废气二氧化碳的深海埋藏具有重要意义。本文在Van der Waals-Platteeuw理论和Pizter的电解质模型的基础上,考虑了电解质和温度对二氧化碳在水中溶解度的影响,从理论上对水合物相平衡模型进行了修正,提高了预测的精度。本文预测了二氧化碳水合物在NaCl、KCl、CaCl_2、MgCl_2的一元及二元溶液体系中的相平衡条件,预测的最大压力误差7.92%,平均压力误差在1%～3%之间。结果表明,本文的理论预测结果和实验数据吻合较好。
The thermal conductivity of methane hydrate is an important physical parameter affecting the processes of methane hydrate exploration,mining,gas hydrate storage and transportation as well as other applications.Equilibrium molecular dynamics simulations and the Green-Kubo method have been employed for systems from fully occupied to vacant occupied sI methane hydrate in order to estimate their thermal conductivity.The estimations were carried out at temperatures from 203.15 to 263.15 K and at pressures from 3 to 100 MPa.Potential models selected for water were TIP4P,TIP4P-Ew,TIP4P/2005,TIP4P-FQ and TIP4P/Ice.The effects of varying the ratio of the host and guest molecules and the external thermobaric conditions on the thermal conductivity of methane hydrate were studied.The results indicated that the thermal conductivity of methane hydrate is essentially determined by the cage framework which constitutes the hydrate lattice and the cage framework has only slightly higher thermal conductivity in the presence of the guest molecules.Inclusion of more guest molecules in the cage improves the thermal conductivity of methane hydrate.It is also revealed that the thermal conductivity of the sI hydrate shows a similar variation with temperature.Pressure also has an effect on the thermal conductivity,particularly at higher pressures.As the pressure increases,slightly higher thermal conductivities result.Changes in density have little impact on the thermal conductivity of methane hydrate.
