生地化反應數值模式 –  BIOGEOCHEM 互動式圖形使用者介面的開發與應用

BIOGEOCHEM ( Yeh and Fang, 2002; Fang et al., 2003 )的主要開發平台為 FORTRAN 77 / 95 程式語言，發展至近已有四個版本。目前具備模擬多相流體 ( 液相、氣相、非水液相、固相 )與多物種批次反應，包括平衡及動態地球化學反應和生物化學過程的一套軟體。模擬應用層面涵蓋水錯合、吸附 / 脫附、離子交換作用、氧化還原反應、沉澱 / 溶解、酸鹼中和反應以及微生物所產生的生化作用反應，BIOGEOCHEM不僅可以當作實驗室用來分析假設反應機制、檢驗反應參數的實驗工具，將其耦合水文傳輸模式後，能夠更全面探討生物地球化學反應與水文與物種遷移的交互作用，並運用於監測反應物種的變化。目前眾多的模擬生物地球化學反應模式皆以發展互動式圖形使用者介面為主流趨勢，BIOGEOCHEM雖有完整的生物地球化學反應模擬功能，但使用者時常因為沒有具備程式語言撰寫相關背景及除錯的能力而增加使用上的難度，透過BIOGEOCHEM-GUI以互動式圖形化當作操作者的操作介面進行整理後，使用者不僅能更有效率的建構案例之外，介面所開發的即時動態預覽、警示告知輸入範圍錯誤、按鈕變色判斷、案例步驟示範說明及模擬結果繪圖展示等功能，大幅的減少建構案例錯誤率，使用者能更輕易上手。

關鍵字

圖形使用者介面； BIOGEOCHEM ；動態反應；平衡反應

並列摘要

The BIOGEOCHEM numerical model (Yeh and Fang, 2002; Fang et al., 2003) was developed with FORTRAN for simulating reaction-based geochemical and biochemical processes with mixed equilibrium and kinetic reactions in batch systems. A complete suite of reactions including aqueous complexation, adsorption/desorption, ion-exchange, redox, precipitation/dissolution, acid-base reactions, and microbial mediated reactions were embodied in this unique modeling tool. Any reaction can be treated as fast/equilibrium or slow/kinetic reaction. An equilibrium reaction is modeled with an implicit finite rate governed by a mass action equilibrium equation or by a user-specified algebraic equation. A kinetic reaction is modeled with an explicit finite rate with an elementary rate, microbial mediated enzymatic kinetics, or a user-specified rate equation. None of the existing models has encompassed this wide array of scopes. To ease the input/output learning curve using the unique feature of BIOGEOCHEM, an interactive graphic user interface was developed with the Microsoft Visual Studio and .Net tools. Several user-friendly features, such as pop-up help windows, typo warning messages, and on-screen input hints, were implemented, which are robust. All input data can be real-time viewed and automated to conform with the input file format of BIOGEOCHEM. A post-processor for graphic visualizations of simulated results was also embedded for immediate demonstrations. By following data input windows step by step, errorless BIOGEOCHEM input files can be created even if users have little prior experiences in FORTRAN. With this user-friendly interface, the time effort to conduct simulations with BIOGEOCHEM can be greatly reduced.

並列關鍵字

Graphic User Interfaces ； BIOGEOCHEM ； Equilibrium reactions ； Kinetic reactions

參考文獻

3. Ball, J. W., E. A. Jenne, and D. K. Nordstrom, 1979, WATEQ2: A computerized chemical model for trace and major element speciation and mineral equilibria for natural water, in Jenne, E. A., editor, Chemical Modeling in Aqueous Systems, American Chemical Society Symposium Series, v. 93, American Chemical Society, Washington, D. C., p. 815-835.

6. Bassett, R. L. and D. C. Melchior, 1990, Chemical modeling of aqueous systems: An overview, in Melchior, D. C.,and Bassett, R. L., editors, Chemical Modeling of Aqueous Systems II, American Chemical Society Symposium Series, v. 416, American Chemical Society, Washington, D. C., p. 1-14.

7. Barbara Cantucci, Giordano Montegrossi, Orlando Vaselli, Franco Tassi, Fedora Quattrocchi and Ernie H. Perkins , 2009 , Geochemical modeling of CO2 storage in deep reservoirs: The Weyburn Project (Canada) case study , Chemical Geology Volume 265, Issues 1-2, 15 July 2009, Pages 181-197

9. Burgos, W.D., R.A. Royer, Y.L. Fang, and G.T. Yeh, A.S. Fisher, B.H. Jeon and B.A. Dempsey, Theoretical and Experimental Considerations Related to Reaction-Based Modeling: A Case Study Using Iron(III) Oxide Bioreduction, Geomicrobiology Journal, accepted for special issue on Fe(III) reduction to be published April 2002.

10. Cederberg, G.A., R.L. Street, and J. O. Leckie, 1985. A Groundwater Mass Transport and Equilibrium Chemistry Model for Multicomponent Systems. Water Resources Research, 21:1095-1104.

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生地化反應數值模式 – BIOGEOCHEM 互動式圖形使用者介面的開發與應用

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