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Tableau输入耦合动力学平衡输运(TICKET)模型。

Tableau input coupled kinetic equilibrium transport (TICKET) model.

作者信息

Farley Kevin J, Rader Kevin J, Miller Benjamin E

机构信息

Civil and Environmental Engineering, Manhattan College, Riverdale, New York 10471, USA.

出版信息

Environ Sci Technol. 2008 Feb 1;42(3):838-44. doi: 10.1021/es0625071.

Abstract

TICKET is a general-purpose, multispecies reactive transport model that is based on the tableau structure in MINEQL. The model can be used in solving problems from simple chemical equilibrium calculations for batch systems to complex one-dimensional, reactive transport computations for surface water, groundwater, and water treatment systems. To streamline model input and model formulation, specifications of equilibrium speciation (including homogeneous precipitation, solid solutions, adsorption, and ion exchange) and linear and nonlinear kinetic reactions are defined directly in the tableau. In addition, the burden of accounting for appearing and disappearing solid phases is circumvented by approximating homogeneous precipitation as a solid solution (with an insoluble seed). The solution technique for the model is based on a one-step algorithm and can be applied to both steady-state and fully implicit, time-variable problems. This approach is particularly well-suited in handling chemical speciation-transport problems with fast, nonlinear reaction kinetics and transient chemical intermediates. TICKET model simulations are presented for several test cases to verify the computational scheme. A model application, which examines the effects of sorption and overlying dissolved oxygen concentration on Fe(II) and As(III) oxidation in a sediment column, is also presented to demonstrate the utility of TICKET in examining complex chemical speciation-transport behavior.

摘要

TICKET是一个通用的多物种反应输运模型,它基于MINEQL中的表格结构。该模型可用于解决从简单的间歇系统化学平衡计算到地表水、地下水和水处理系统复杂的一维反应输运计算等问题。为了简化模型输入和模型公式,平衡形态(包括均相沉淀、固溶体、吸附和离子交换)以及线性和非线性动力学反应的规范直接在表格中定义。此外,通过将近似均相沉淀作为固溶体(有不溶性晶种)来规避对出现和消失固相的计算负担。该模型的求解技术基于一步算法,可应用于稳态和完全隐式的时变问题。这种方法特别适合处理具有快速非线性反应动力学和瞬态化学中间体的化学形态-输运问题。给出了TICKET模型对几个测试案例的模拟,以验证计算方案。还给出了一个模型应用实例,该实例研究了吸附和上覆溶解氧浓度对沉积物柱中Fe(II)和As(III)氧化的影响,以证明TICKET在研究复杂化学形态-输运行为方面的实用性。

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