第三章 地下水化学成分的形成与及其影响因素.pptVIP

Forward modeling involves taking a solution composition and determining what minerals are in or near equilibrium with the solution. It includes reaction path modeling, which tracks the evolution of water in response to chemical reaction with minerals, surfaces, or mixing. 过程已知 正向地球化学模拟有许多用途，如计算矿物在特定水溶液中的溶解性、溶解度；评价不能接近或是不易了解的系统中发生的水—岩相互作用等。 正向地球化学模拟是依据假定的水—岩反应来预测水的化学组分和质量转移。 对正向地球化学模拟而言，主要是对以下四种物质进行计算： （1）液相成分； （2）溶液中所发生的物质交换； （3）气相组分。 Inverse modeling involves at least two solution compositions and calculates geochemical reactions that account for the observed changes in chemical composition of water along a flowpath. PHREEQC adds to this combination the ability to describe kinetic parameters and one-dimensional advection and dispersion. 1 逆向地球化学模拟就是依据观测到的化学和同位素资料来确定系统中所进行的水—岩反应，也就是对观测到的水化学资料做出解释。 目的：地下水流动过程中发生的水—岩反应：有哪些矿物发生了溶解、沉淀，其量各是多少（这类模拟的结果不一定是唯一的，有可能无解，也可能有多解） 所需参数：系统的水文、矿物、热力学、同位素等方面资料获得的程度。 适用条件：同一水流路径上处于稳定状态（指地下水流场和化学组分不随时间变化）、忽略水动力弥散的影响。 The acronym PHREEQC stands for PH (pH), RE (redox), EQ (equilibrium), C (program written in C). 5 Examples of geochemical modeling (PHREEQC) A. Aqueous species and saturation index B. Equilibration with Pure Phases C. Mixing A. Aqueous species and saturation index Solution 1 units ppm pH 8.22 pe 8.451 density 1.023 temp 25.0 redox O(0)/O(-2) Ca 412.3 Mg 1291.8 Na 10768.0 K 399.1 Fe 0.002 Mn 0.0002 pe Si 4.28 Cl 19353.0 Alkalinity 141.682 as HCO3 S(6) 2712.0 N(5) 0.29 gfw 62.0 N(-3) 0.03 as NH4 U 3.3 ppb N(5)/N(-3) O(0) 1.0 O2(g) -0.7 Aqueous species Saturation index B. Equilibration with pure phases Temperature dependence of solubility gypsu