Kinec_v3：计算主要造岩矿物溶解速率的计算机数据库

IF 3.6 2区地球科学 Q1 GEOCHEMISTRY & GEOPHYSICS

Chemical Geology Pub Date : 2025-09-19 DOI:10.1016/j.chemgeo.2025.123041

Eric H. Oelkers , Mouadh Addassi

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引用次数: 0

摘要

Kinec_v3数据库允许计算133种主要造岩矿物在温度从0到300°C， pH从0到14和矿物饱和状态从远离平衡到平衡的水溶液中的溶解速率。计算速率是根据Hermanska等人（2022、2023）和Oelkers和Addassi（2025）报告的方程和参数生成的。该数据库是为了与PHREEQC一起使用而创建的，但也可用于考虑流体-矿物平衡、矿物反应和化学运输的其他计算机算法。Kinec_v3数据库还允许使用基于过渡态理论的速率方程计算与溶解速率一致的矿物沉淀速率，但由于缺乏可用的实验测量，这种计算目前在很大程度上未经验证。可以从https://github.com/Mou1a/Kinect_V3下载Kinec_v3数据库。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Kinec_v3: A computer database for the calculation of the dissolution rates of the major rock forming minerals

The Kinec_v3 database allows the calculation of the dissolution rates of 133 major rock forming minerals in aqueous solutions at temperatures from 0 to 300 °C, pH from 0 to 14 and mineral saturation states from far-from-equilibrium to equilibrium. Calculated rates are generated using equations and parameters reported by Hermanska et al. (2022,2023) and Oelkers and Addassi (2025). The database has been created to be used in conjunction with the PHREEQC, but can be adapted for use in other computer algorithms that take into account fluid-mineral equilibria, mineral reactions and chemical transport. The Kinec_v3 database also allows for calculation of mineral precipitation rates consistent with dissolution rates using transition state theory based rate equations, yet such calculations are largely unverified at present, due to the dearth of available experimental measurements. The Kinec_v3 database is available to download from https://github.com/Mou1a/Kinect_V3.

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来源期刊

Chemical Geology 地学-地球化学与地球物理

CiteScore

7.20

自引率

10.30%

发文量

374

审稿时长

3.6 months

期刊介绍： Chemical Geology is an international journal that publishes original research papers on isotopic and elemental geochemistry, geochronology and cosmochemistry. The Journal focuses on chemical processes in igneous, metamorphic, and sedimentary petrology, low- and high-temperature aqueous solutions, biogeochemistry, the environment and cosmochemistry. Papers that are field, experimentally, or computationally based are appropriate if they are of broad international interest. The Journal generally does not publish papers that are primarily of regional or local interest, or which are primarily focused on remediation and applied geochemistry. The Journal also welcomes innovative papers dealing with significant analytical advances that are of wide interest in the community and extend significantly beyond the scope of what would be included in the methods section of a standard research paper.