摘要
目前对超临界地质流体的形成条件、成分、结构和物理化学性质的认识还不是特别清晰,分子模拟作为一种方兴未艾的理论研究手段,正在被广泛应用于地球科学领域。本文简述了目前采用分子模拟研究硅酸盐熔体、含水硅酸盐熔体、富水流体以及超临界地质流体所取得的主要成果,侧重讨论分子模拟方法在其中的应用,为超临界地质流体的计算模拟研究提供帮助,并展望了超临界地质流体分子模拟可能遇到的挑战和发展趋势。已有研究结果表明,不同分子模拟方法各有优缺点,相对于精度较低的经典分子动力学方法而言,采用一般泛函的第一性原理方法加上色散校正之后,可以满足目前对超临界地质流体研究的精度需要。另外,机器学习和第一性原理方法结合,以及建立相关热力学模型将是推进与超临界地质流体相关研究的有效途径。
The understanding of the formation conditions,compositions,structures,and physicochemical properties of supercritical geofluids is not very clear yet at present.As a growing theoretical method,the molecular simulation has been widely used in the field of geosciences.In this paper,we have briefly summarized main achievements of researches on the silicate melts,hydrous silicate melts,aqueous fluids,and supercritical geofluids obatined by using the molecular simulation method,particularly discussed the application of molecular simulation method to those researches,provided assistance for the computational simulation study of supercritical geofluids,and then proposed an outlook on possible challenges and development trends of the molecular simulation of supercritical geofluids.Previous researches show that different molecular simulation methods have their own advantages and disadvantages.Compared to the classical molecular dynamics methods with relatively low accuracy,the first-principles method using general functionals can meet the need of calculation accuracy for studying supercritical geofluids after adding dispersion correction.In addition,the combination of the machine learning and first-principles method,and the establishment of related thermodynamic models,will be an effective way to promote researches on topics associated with the supercritical geofluids.
作者
孙义程
王天华
刘显东
张志刚
吴忠庆
SUN Yi-cheng;WANG Tian-hua;LIU Xian-dong;ZHANG Zhi-gang;WU Zhong-qing(State Key Laboratory for Mineral Deposits Research,School of Earth Sciences and Engineering,Nanjing University,Nanjing 210023,China;Key Laboratory of Earth and Planetary Physics,Institute of Geology and Geophysics,Chinese Academy of Sciences,Beijing 100029,China;College of Earth and Planetary Sciences,University of Chinese Academy of Sciences,Beijing 100049,China;Laboratory of Seismology and Physics of Earth's Interior,School of Earth and Space Sciences,University of Science and Technology of China,Hefei 230026,China;Mengcheng National Geophysical Observatory,Mengcheng Anhui 233527,China)
出处
《矿物岩石地球化学通报》
CAS
CSCD
北大核心
2020年第3期490-501,I0002,共13页
Bulletin of Mineralogy, Petrology and Geochemistry
基金
国家重点研发计划项目(2018YFA0702700)。
关键词
超临界流体
分子模拟
第一性原理
硅酸盐
supercritical fluid
molecular simulation
first principles
silicate