期刊
COMPUTERS & GEOSCIENCES
卷 35, 期 6, 页码 1098-1112出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.cageo.2008.08.010
关键词
Reactive transport; Object-oriented programming; Geochemical modeling; Fortran 90
资金
- ENRESA (Spanish Nuclear Waste Management Company)
- MODEST [CGL2005-05171]
- FUNMIG
Accurate prediction of contaminant migration in surface and ground water bodies, including interaction with aquifer and hyporheic zone materials requires reactive transport modeling. The increasing complexity and the procedure-oriented type of programming often used in reactive transport hinder codes reuse and transportability. We present a Fortran 90 module using object-oriented concepts that simulates complex hydrobiogeochemical processes (CHEPROO, CHEmical PRocesses Object-Oriented). CHEPROO consists of a general structure with two classes. The Nodal Chemistry class accounts for the description of local chemistry and geochemical state variables. As such, it provides many functions related to basic operations (evaporation, mixing, etc.) and can easily grow on this direction (extreme dry conditions, biochemical state variables, etc.). The Chemical System class includes kinetic and thermodynamic models that describe reactions between and within phases. As such, it can grow in the direction of increasingly complex chemical systems (solid solutions, microorganisms as individual phases, etc.), without loss in the handling of simple problems. These two classes are overlaid by CHEPROO, a general structure designed for interaction with other codes. CHEPROO can be used as a geochemical tool for the modeling of complex processes such as biodegradation or evaporation at high salinities. However, many functions CHEPROO are devoted to coupling a broad range of chemical processes to other phenomena (flow, transport, mechanical). We have shown that reactive transport (based on either DSA or SIA approaches) could be easily implemented into existing conservative transport code with a minimal number of changes. (C) 2008 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据