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国家自然科学基金(41020134003)

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2 条 记 录,以下是 1-10
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H2O-CO2-NaCl体系石英溶解度模型(适用于高达1000℃、1.5 GPa的高温高压环境)
石英在热水溶液中的溶解度对地球化学和岩石学的研究都极为重要。我们提出一个能够适用于HO-CO-NaCl复杂流体成分,高温高压(0~1000℃,0~1.5GPa)条件下的石英溶解度计算模型,形式如下:(?)其中A(T)、B...
卫清段振豪毛世德
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Fe-S体系高温高压状态方程与地球内核中的硫含量
<正>自从Birch发现地核密度缺失以来[1],人们试图通过各种方法约束地核中轻元素的组成,但至今对此基础科学问题仍然存在很大的不确定性和争议,这主要受制于人们对铁及其合金在地核温度压力条件下性质的认识仍然非常不足[2]...
张志刚张毅刚
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~(13)C-~(18)O Bonds in Precipitated Calcite and Aragonite:An ab Initio Study
The 13C-18 O bonds in carbonates are potential single-phase geo-thermometers.However,their theoretical distrib...
Jie YuanZhigang ZhangYigang Zhang
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High pressure equation of state for molten Ca CO3 from first principles simulations
Carbonate melts are important active metasomatic agents and efficient transport agents;their thermodynamic pro...
Zhigang ZhangZairong Liu
关键词:CARBONATESMELTSCACO3
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Slope Year for the U-Pb Dating Method and Its Applications
The slope year tslope for the U-Pb dating method is given as tslope=1/((λ238-λ235)In λ235/λ238k,whereλ238 and ...
Jie Yuan
关键词:ZIRCONISOTOPE
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Influence of Mg2+, Fe2+ and Zn2+ Cations on 13C-18O Bonds in Precipitated Aragonite, Calcite and Dolomite: An ab Initio Study
The influence of metal cations on 13C-18O bonds in carbonates is still under debate. This paper used ab initio...
Jie Yuan
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High pressure equation of state for molten CaCO_3 from first principles simulations被引量:3
2015年
Carbonate melts are important active metasomatic agents and efficient transport agents; their thermodynamic properties at high temperatures and pressures are therefore of considerable interest for various geochemica applications. However, due to the extreme challenges in relevant experiments, current knowledge of even the density of carbonate melts is limited. In this study, we provide high quality volumetric data of Ca CO3-melt from firs principles at high temperatures and pressures(up to3,500 K and 60 GPa). The accuracy of these data is demonstrated through comprehensive comparison with available experimental data and a thorough discussion of the predictability of the re-scaling method proposed in this study. Based on the simulations, an equation of state has been established that is critical to relevant highly disputed questions such as the decomposition and solidification boundaries of Ca CO3 melts, the latter of which is briefly discussed in this study with a newly derived ab initio melting curve to high pressures.
Zhigang ZhangZairong Liu
关键词:热力学性质CACO3
CaCO_3熔体高压状态方程的第一性原理模拟研究
<正>碳酸盐熔体在地球与行星内部发挥着重要作用,与许多地球物理和地球化学过程紧密联系,如大洋中脊高电导率异常、岩石圈底部低速层的出现、超深金刚石的形成、稀土元素的运移等[1]。目前对碳酸盐熔体性质的研究局限于低温低压条件...
张志刚刘在荣
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Microcanonical molecular simulations of methane hydrate nucleation and growth: evidence that direct nucleation to sI hydrate is among the multiple nucleation pathways
The results of six high-precision constant energy molecular dynamics(MD) simulations initiated from methane–wa...
Zhengcai ZhangMatthew R.WalshGuang-Jun Guo
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Effects of cage type and adsorption face on the cage-methane adsorption interaction:Implications for hydrate nucleation studies
<正>The adsorption interaction between a water cage and a methane molecule,shown by the cage-methane PMF(potent...
Chan-Juan LiuZheng-Cai ZhangZhi-Gang ZhangYi-Gang ZhangGuang-Jun Guo
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