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采用密度泛函方法模拟了阳离子对水体中B(OH)3和B(OH)4-的影响,计算海水的硼同位素平衡分馏参数。模拟海水环境时,选择基于分子簇模型的“水滴”法,以最多12个水分子环绕兴趣分子的方式构建“水滴”。对海水环境的计算结果显示,B(OH)3和B(OH)4-的硼同位素平衡分馏系数在25?C时为1.031,与纯水环境下的该分馏值并无明显差别。研究表明前人对B(OH)3和B(OH)4-间硼同位素平衡分馏参数的实验测定可能存在问题。研究结果为精进硼同位素古环境重建工作和硼同位素平衡分馏测定提供了理论制约。
The effects of cations on B (OH) 3 and B (OH) 4- in water were simulated by density functional theory, and the boron isotope equilibrium fractionation parameters of seawater were calculated. When simulating a seawater environment, select the “water drop” method based on the molecular cluster model to construct a “water drop” with a maximum of 12 water molecules surrounding the molecule of interest. The calculation results of seawater environment show that the boron isotope fractionation fraction of B (OH) 3 and B (OH) 4- is 1.031 at 25 ° C, which is not significantly different from that of pure water. Studies have shown that there may be problems with the experimental determination of boron isotope fractionation parameters between B (OH) 3 and B (OH) 4. The results provide a theoretical basis for the refinement of boron isotope paleoenvironment reconstruction and boron isotope equilibrium fractionation determination.