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Diss. ETH No. 9632 Modeling of Chemicals in Lakes - Development and Application of User-Friendly Simulation Software (MASAS & CHEMSEE) on Personal Computers A dissertation submitted to the SWISS FEDERAL INSTITUTE OF TECHNOLOGY ZURICH for the degree of Doctor of Natural Sciences presented by Markus Ulrich Dipl Natw. ETH born 8 November 1959 citizen of St. Antoni (FR) and Lucerne (LU) Prof. D. M. Imboden, examiner Prof. R. P. Schwarzenbach, co-examiner Prof. W. Schaufelberger, co-examiner Zurich 1991 Sie war fasziniert von der Moglichkeit, diese Vorgange tatsachlich zu registrieren, die Art, wie man der Natur bier auf die Sprunge kam, gefiel ihr. Es waren einfache Gedanken, mit denen man die Wirklichkeit uber- listete, erst die Ausf\ihrung war etwas komplizierter. aus "Der Neue Berg" von Franz Hohler. Viele munterten mich auf, als die Ausf\ihrung manchmal zu einem un- uberwindlichen Berg anwuchs. Mein Dank gilt ihnen. ACKNOWLEDGEMENTS This work was carried out between 1987 and 1991 at EA WAG in DUbendorf under the supervision of Dieter Imboden and Rene Schwarzenbach. I would like to give my warmest thanks to Dieter for creating a stimulating and familiar atmosphere and for his "open door" at any time, not for sci- entific matters only. On various occasions, Rene's brief and accurate criticism and suggestions produced valuable additions to my thesis. I am very grateful to him. Despite his full agenda, Werner Schaufelberger agreed at very short notice to be a co-examiner to my thesis. I would like to thank him for his valuable and most appreciated comments. I was working with many colleagues in the process of my thesis. My thanks to Markus Miiller for dealing with the manifold data on Swiss lakes and to Olaf Cirpka for his active and inspiring contribution during the field work in Greifensee. Upon joining EAWAG, Stephan Miiller was faced with the task of converting stacks of "Aproz"-bottles into atrazine data-points. Similarly, Heinz Singer had the dubious pleasure of being first user of MASAS. They were wonderful sportsmen! Mr. Lehnherr and Mr. Jordi (waste water treatment plant Maur), Mr. Kagi and Mr. Grob CWWTP Monchaltorf), Mr. Furrer (WWTP Nieder- uster), Mr. Lang and Mr. Nosari (AGW Kt. Zurich) and Mr. Pfister (AGW Kt. Zurich), as well as my colleagues from EAWAG, Freddy Meier, David Kistler, Ruth Stierli, Erwin Grieder, Richard Illi, Bruno Ribi contributed to the success of the field study. To all of them, my warmest thanks. I was very happy to receive Jean-Philippe Houriet's (BUWAL, Federal Office of Environment, Forest and Landscape) support regarding all issues dealing with NTA and EDTA, including the funding of the analysis of 120 NTAIEDTA samples by BUWAL. Similarly, I am indebted to Mr. A. Weber and Mr. Liechti for their assistance. I would like to mention Andreas Fischlin's and Olivier Roth's support re- garding the software-ground work (DialogMachine) of the programs developed. They were very helpful. Special thanks to all the students who stayed up late eagerly awaiting the first version of CHEMSEE. As a happy bunch of guinea-pigs they were thrown into the deep end. I thank them for their generous understanding. I would like to express my sincere appreciation to all the numerous col- leagues and friends who contributed in various ways to the success of this thesis. Claudia Pahl was a fabulous group leader - for long periods of time I was the only member of her group and I thank her a lot for her encour- aging support. Johny WUest's optimistic and purpose-driven professional- ism was a source of academic inspiration and his encouragement often helped me to keep up the spirits! I would like to express my gratitude to Peter Reichert, Gabriel Piepke, Oskar Wanner and to Mike Sturm for their criticism and valuable additions to my thesis. ii Jurg Schlatter and Christian Lukasczyk, better known as Luki, have been wonderful friends. Many times, when spirits were low or when my aca- demic inspiration dissolved itself into nothingness leaving me to struggle with the big mental void, they took me along to go for a beer. I will always remember the way they would ask me up to the cafeteria and each of us would dig his teeth into a chocolate stick. I have been enjoying very much their friendship. Many thanks to Vreni Graph for finding a free minute to type a draft and to Heidi Bolliger for completing Fig. 1. Finally, I am indebted to Annette Johnson, Madeleine Biber, Michael Ul- rich, and David Livingstone for their literary help regarding the English language. Without their support, it would have been impossible to com- plete this work. David was more than only a critic. He shared with me the secrets of hyphens, and introduced me to many idiosyncrasies of the English language. This work was supported by research grants from BUWAL and from COST (European Corporation for Scientific and Technical Research). TABLE OF CONTENTS 1. Introduction ................................................................................... 1 2. Concepts ....................................................................................... 12 2.1. Models for the Description of the Lake ................................. 12 2.1.1. Model Variables .................................................. 12 2.1.2. Processes ........................................................... 14 2.2. Specific MASAS Concepts ................................................. ZJ 2.2.1. Description of the System...................................... ZJ 2.2.2. Description of the Compound ................................ ZJ 2.2.3. Hierarchical Models for the Physical System .......... 2.4 2.2.4. Description of Transformation and Transport Processes ............................................................ 'lJ 2.2.5. How to Obtain an Optimal Model and Process Description in Lakes ............................................ 2B 2.2.6. Restrictions ........................................................ 3'.> 2.2.7. Provision of Necessary Data to Build Models ........... 3'.) 2.3. User Interface .................................................................. 31 2.4. Program Language and Structure ...................................... 35 3. Application of CHEMSEE ................................................................ :Jl 3.1. Mn-Cycle in Greifensee ..................................................... :Jl 3 .1.1. Introduction ....................................................... :Jl 3.1.2. Description of Greifensee ...................................... 40 3.1.3. Model Set-Up and Illustrative Example .................. 40 3.1.4. Model Results ..................................................... 54 3.1.5. Conclusions ........................................................ 55 3.2. Further Applications ofCHEMSEE ..................................... 55 4. Application of MASAS .................................................................... fB 4.1. Introduction ..................................................................... fB 4.1.1. EDTA ................................................................. fB 4.1.2. NTA ................................................................... 00 4.1.3. PER ................................................................... 62 4.1.4. Atrazine ............................................................. m 4.2. Surmnary of the Field Data ................................................ 64 iv 4.3. EDTA Models and Illustrative Example .............................. 74 4.4. NTA Models ..................................................................... 00 4.5. PER Models .................................................................... 101 4.6. Atrazine Models ............................................................. 113 5. Mathematical Models ................................................................... 121 5.1. Continuous 1-Dimensional Vertical Lake Model.. ............... 121 5.2. Chemical Speciation ....................................................... 127 5.3. Equations for MASAS and CHEMSEE ............................... 129 5.3.1. MASAS Model without Adsorption to POC ............ 129 5.3.2. MASAS Model with Adsorption to POC ................ 129 5.3.3. CHEMSEE Model... ............................................ 130 5.4. Discrete One-Dimensional Vertical Lake Model (n-Box Model) ................................................................. 130 5.5. One-, Two- and Combi-Box Model ..................................... 136 5.6. Modeling of Processes in MASAS ..................................... 137 5.6.1. Air-Water Exchange .......................................... 137 5.6.2. Direct photolysis ............................................... 144 5.6.2. First Order Reactions ......................................... 144 5.7. System (Lake) Data ofMASAS .......................................... 149 5.8. MASAS Compound Data ................................................. 157 6. Implementation ofCHEMSEE ....................................................... 100 6.1. User Interface ................................................................ 100 6.2. Modular Structure ......................................................... 164 7. Implementation of MASAS ........................................................... 174 7.1. User Interface ................................................................ 174 7 .2. Modular Structure .......................................................... 180 5.2.1. Kernel Modules ................................................. 180 5.2.2. User-Interface

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