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首页> 外文期刊>Marine Chemistry >Monte Carlo simulation of the dissociation constants of CO_2 in 0 to 1 molal sodium chloride between 0 and 25 ℃
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Monte Carlo simulation of the dissociation constants of CO_2 in 0 to 1 molal sodium chloride between 0 and 25 ℃

机译：蒙特卡洛模拟0〜25℃0-1摩尔氯化钠中CO_2的解离常数。

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摘要

Stoichiometric dissociation constants of the carbon dioxide system in NaCl solution between 0 and 1 mol and 0 to 25 ℃ were estimated by Monte Carlo (MC) simulations, and compared with Pitzer calculations and experimental measurements. The MC simulations used experimentally determined dielectric constants of water at different temperatures, and optimal agreement with the experimental data and Pitzer calculations was achieved by adjusting the ionic radii. This simple procedure resulted in effective ionic radii which were further used to simulate the activity coefficients of salt mixtures. The first and second stoichiometric dissociation constants of carbonic acid in NaCl solution (pK_1~* and pK_2~*) were estimated from the MC-derived activity coefficients of mixed salts in NaCl. The MC results are in good agreement with the experimental data as well as with the Pitzer calculations. This study shows that Monte Carlo simulations in the temperature and ionic strength range relevant to seawater can provide pK values of the same quality as Pitzer calculations, and constitutes the first step in developing a temperature-dependent MC model for seawater. While MC calculations require greater computing resources, the number of parameters derived by fitting to thermody-namic data is substantially smaller than for Pitzer calculations.
机译：通过Monte Carlo（MC）模拟估算了NaCl溶液在0至1 mol和0至25℃之间的二氧化碳体系的化学计量解离常数，并与Pitzer计算和实验测量结果进行了比较。 MC模拟使用实验确定的水在不同温度下的介电常数，并通过调节离子半径与实验数据和Pitzer计算获得最佳一致性。这个简单的过程产生了有效的离子半径，该半径被进一步用于模拟盐混合物的活度系数。根据MC衍生的NaCl混合盐的活度系数，估算NaCl溶液中碳酸的第一和第二化学计量解离常数（pK_1〜*和pK_2〜*）。 MC结果与实验数据以及Pitzer计算结果非常吻合。这项研究表明，在与海水有关的温度和离子强度范围内进行的蒙特卡洛模拟可以提供与Pitzer计算相同质量的pK值，构成了开发与温度相关的海水MC模型的第一步。尽管MC计算需要更多的计算资源，但通过拟合热力学数据得出的参数数量大大少于Pitzer计算的数量。

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