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中文摘要：
黏土矿物广泛分布于自然界中,其对地质和地球化学过程有重要意义,也是工业、环境等领域中的重要矿物材料。黏土矿物的众多物化性质均与其表界面结构和性质有关。作为实验研究方法的重要补充,量子力学模拟被广泛用于黏土表界面性质的研究。本文回顾了利用量子分子动力学模拟对黏土矿物-水界面性质的研究,包括表界面结构、表面酸度和离子络合等方面。
英文摘要：
Clay minerals are ubiquitously distributed in nature and play important roles in many geological and geochemical processes. They are also important materials in environmental and industrial fields. As a useful complement to experiments,quantum molecular dynamics has been widely applied to studies of interfaces of clay minerals. This paper reviews the works of FPMD（ first principle molecular dynamics） simulations on clay mineral-water interfaces,including interface structure,surface acidity and ion complexation.
同期刊论文项目
同项目期刊论文
A molecular dynamics study of uranyl-carbonate complexes adsorbed on basal surfaces of clay minerals
Hydration of methane intercalated in Na-smectites with distinct layer charge: Insights from molecula
A molecular dynamics study of uranyl-carbonate complexes adsorbed on basal surfaces of clay minerals
Molecular Dynamics Simulation of the Effects of NaCl on Electrostatic Properties of Newton Black Fil
Numerical modelling of the hydrocarbon generation of Tertiary source rocks intruded by doleritic sil
Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simu
A molecular dynamics study of uranyl-carbonate complexes adsorbed on basal surfaces of clay minerals
Aligning electronic and protonic energy levels of proton-coupled electron transfer in water oxidatio
A molecular dynamics study of uranyl-carbonate complexes adsorbed on basal surfaces of clay minerals
Silver speciation in chloride-containing hydrothermal solutions from first principles molecular dyna
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