Molecular modeling of soil organic matter: Squaring the circle?

Geoderma

Volumn 166, Issue 1, 2011, Pages 1-14

  Schaumann, G E ^a   Thiele Bruhn, S ^b  

^a Rheinland Pfälzische Technische Universität Kaiserslautern Landau   (Germany)

^b UNIVERSITY OF TRIER   (Germany)

Author keywords

Complexation; Computational chemistry; Cross linking; Macromolecule; Microvoids; Supramolecule

Indexed keywords

COMPUTATIONAL MODEL; COMPUTER ASSISTED; COMPUTER MODELS; ENERGY CONFORMATION; FUNCTIONAL PROPERTIES; HUMIC SUBSTANCES; INDIVIDUAL MODELING; INDIVIDUAL MODELS; INITIAL HYPOTHESIS; INPUT DATAS; MICRO VOIDS; MODELING APPROACH; MOLECULAR AGGREGATION; MOLECULAR ASSEMBLY; MOLECULAR CONFORMATION; ORGANIC FUNCTIONAL GROUPS; ORGANIC SOIL; PHYSICOCHEMICAL CHARACTERISTICS; PROCESS-ORIENTATED; SOIL CHEMISTRY; SOIL ORGANIC MATTERS; SOIL PHYSICS; SOIL RESEARCH; SORPTION SITES; STRUCTURE ELUCIDATION; SUPRAMOLECULE; SURFACE AREA; WATER MOLECULE;

BIOGEOCHEMISTRY; BIOLOGICAL MATERIALS; CLAY MINERALS; COMPLEXATION; COMPUTATIONAL CHEMISTRY; CONFORMATIONS; FUNCTIONAL GROUPS; HYDRAULIC STRUCTURES; ISOMERS; MOLECULAR MODELING; MOLECULES; ORGANIC ACIDS; SOIL MECHANICS; SOILS; SORPTION; VISUALIZATION;

GEOLOGIC MODELS;

CLAY MINERAL; COMPUTER SIMULATION; HETEROGENEITY; HUMIC SUBSTANCE; MOLECULAR ANALYSIS; ORGANIC ACID; PESTICIDE; PHYSICOCHEMICAL PROPERTY; SOIL CHEMISTRY; SOIL ORGANIC MATTER; SORPTION; SURFACE AREA; VISUALIZATION; VOID;

EID: 80053050481     PISSN: 00167061     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.geoderma.2011.04.024     Document Type: Review

References (144)

1. Accardi-Dey A.M., Gschwend P.M. Assessing the combined roles of natural organic matter and black carbon as sorbents in sediments. Environmental Science and Technology 2002, 36:21-29.
2. Albers C.N., Banta G.T., Jacobsen O.S., Hansen P.E. Characterization and structural modelling of humic substances in field soil displaying significant differences from previously proposed structures. European Journal of Soil Science 2008, 59:693-705.
3. Allen, M.P., 2004. Introduction to molecular dynamics simulation. In: Attig, N., Binder K.,Grubmüller H., Kremer K. (Eds.), Computational Soft Matter: From Synthetic Polymers to Proteins, Lecture Notes. John von Neumann Institute for Computing, Jülich.
4. Allen-King R.M., Grathwohl P., Ball W.P. New modeling paradigms for the sorption of hydrophobic organic chemicals to heterogeneous carbonaceous matter in soils, sediments, and rocks. Advances in Water Resources 2002, 25:985-1016.
5. Aquino A.J.A., Tunega D., Haberhauer G., Gerzabek M., Lischka H. A density functional theoretical study on solvated Al3+-oxalate complexes: structures and thermodynamic properties. Physical Chemistry Chemical Physics 2000, 2:2845-2850.
6. Aquino A.J.A., Tunega D., Schaumann G.E., Haberhauer G., Gerzabek M.H., Lischka H. Stabilizing capacity of water bridges in nanopore segments of humic substances: a theoretical investigation. Journal of Physical Chemistry C 2009, 113:16468-16475.
7. Aquino A.J.A., Tunega D., Schaumann G.E., Haberhauer G., Gerzabek M.H., Lischka H. The functionality of cation bridges for binding polar groups in soil aggregates. International Journal of Quantum Chemistry 2011, 111:1531-1542.
8. Aristilde L., Sposito G. Binding of ciprofloxacin by humic substances: a molecular dynamics study. Environmental Toxicology and Chemistry 2010, 29:90-98.
9. Bailey G.W., Akim L.G., Shevchenko S.M. Predicting Chemical Reactivity of Humic Substances for Minerals and Xenobiotics: Use of Computational Chemistry, Scanning Probe Microscopy, and Virtual Reality 2001, 41-72.
10. Baldock J.A., Skjemstad J.O. Role of the soil matrix and minerals in protecting natural organic materials against biological attack. Organic Geochemistry 2000, 31:697-710.
11. Barriquello M.F., Saab S.D., Consolin N., Martin-Neto L. Electron paramagnetic resonance characterization of a humic acid-type polymer model. Journal of the Brazilian Chemical Society 2011, 21:2302-2307.
12. Bayer J.V., Schaumann G.E. Development of soil water repellency in the course of isothermal drying and upon pH changes in two urban soils. Hydrological Processes 2007, 21:2266-2275.
13. Bayer J.V., Jaeger F., Schaumann G.E. Proton nuclear magnetic resonance (NMR) relaxometry in soil science applications. The Open Magnetic Resonance Journal 2010, 3. 10.2174/1874769801003010015.
14. Benegas J.C., Porasso R.D., van den Hoop M. Proton-metal exchange processes in synthetic and natural polyelectrolyte solution systems. Colloids and Surfaces A: Physicochemical and Engineering Aspects 2003, 224:107-117.
15. Bialk H.M., Simpson A.J., Pedersen J.A. Cross-coupling of sulfonamide antimicrobial agents with model humic constituents. Environmental Science and Technology 2005, 39:4463-4473.
16. Bialk H.M., Hedman C., Castillo A., Pedersen J.A. Laccase-mediated Michael addition of N-15-sulfapyridine to a model humic constituent. Environmental Science and Technology 2007, 41:3593-3600.
17. Birkett J.W., Jones M.N., Bryan N.D., Livens F.R. Computer modeling of partial specific volumes of humic substances. European Journal of Soil Science 1997, 48:131-137.
18. Bruccoleri A.G., Sorenson B.T., Langford C.H. Molecular modeling of humic structures. Special Publication - Royal Society of Chemistry 2001, 273:193-208.
19. Chen Y., Schnitzer M. Scanning electron microscopy of a humic acid and of a fulvic acid and its metal and clay complexes. Soil Science Society of America Journal 1976, 40:682-686.
20. Coleman D.C., Crossley D.A., Hendrix P.F. Fundamentals of Soil Ecology 2004, Elsevier, Oxford, 386 pp.
21. Cornelissen G., van Noort P.C.M., Parsons J.R., Govers H.A.J. Temperature dependence of slow adsorption and desorption kinetics of organic compounds in sediments. Environmental Science and Technology 1997, 31:454-460.
22. Cornelissen G., Kukulska Z., Kalaitzidis S., Christanis K., Gustafsson O. Relations between environmental black carbon sorption and geochemical sorbent characteristics. Environmental Science and Technology 2004, 38:3632-3640.
23. Cowen S., Al-Abadleh H.A. DRIFTS studies on the photodegradation of tannic acid as a model for HULIS in atmospheric aerosols. Physical Chemistry Chemical Physics 2009, 11:7838-7847.
24. Cramer C.J. Essentials of Computational Chemistry: Theories and Models 2004, John Wiley & Sons, 618 pp.
25. Crea F., Giacalone A., Gianguzza A., Piazzese D., Sammartano S. Modelling of natural and synthetic polyelectrolyte interactions in natural waters by using SIT, Pitzer and ion pairing approaches. Marine Chemistry 2006, 99:93-105.
26. Crea F., De Stefano C., Gianguzza A., Pettignano A., Piazzese D., Sammartano S. Acid-base properties of synthetic and natural polyelectrolytes: experimental results and models for the dependence on different aqueous media. Journal of Chemical and Engineering Data 2009, 54:589-605.
27. Dehorter B., Blondeau R. Isolation of an extracellular Mn-dependent enzyme mineralizing melanoidins from the white-rot fungus trametes-versicolor. FEMS Microbiology Letters 1993, 109:117-122.
28. Diallo M.S., Faulon J.L., Goddard W.A., Johnson J.H. Binding of hydrophobic organic compounds to dissolved humic substances: a predictive approach based on computer assisted structure elucidation, atomistic simulations and Flory-Huggins solution theory. Special Publication - Royal Society of Chemistry 2001, 273:221-237.
29. Diallo M.S., Simpson A., Gassman P., Faulon J.L., Johnson J.H., Goddard W.A., Hatcher P.G. 3-D structural modeling of humic acids through experimental characterization, computer assisted structure elucidation and atomistic simulations. 1. Chelsea soil humic acid. Environmental Science and Technology 2003, 37:1783-1793.
30. Diehl, D., 2009. The role of organic matter for hydrophobicity in urban soils. PhD Thesis, University Koblenz-Landau, Landau.
31. Diehl D., Schaumann G.E. The nature of wetting on urban soil samples: wetting kinetics and evaporation assessed from sessile drop shape. Hydrological Processes 2007, 21:2255-2265.
32. Doerr S.H., Thomas A.D. The role of soil moisture in controlling water repellency: new evidence from forest soils in Portugal. Journal of Hydrology 2000, 231-232:134-147.
33. Doerr S.H., Shakesby S.H., Walsh R.P.D. Soil water repellency: its causes, characteristics and hydro-geomorphological significance. Earth-Science Reviews 2000, 51:33-65.
34. Dorsett H., White A. Overview of molecular modelling and ab initio molecular orbital methods suitable for use with energetic materials. DSTO Aeronautical and Maritime Research Laboratory DSTO-GD-0253 2000, 1-36.
35. Dungait J.A.J., Bol R., Bull I.D., Evershed R.P. Tracking the fate of dung-derived carbohydrates in a temperate grassland soil using compound-specific stable isotope analysis. Organic Geochemistry 2009, 40:1210-1218.
36. Ellerbrock R.H., Gerke H.H., Bachmann J., Goebel M.O. Composition of organic matter fractions for explaining wettability of three forest soils. Soil Science Society of America Journal 2005, 69:57-66.
37. Flaig W., Beutelspacher H. Investigation of humic acids with the ultracentrifuge, isotopes and radiation in soil organic matter studies 1968, 23-30. IAEA, Vienna.
38. Fuchs W.M. Die Chemie der Kohle 1931, J. Springer, Heidelberg, 501 pp.
39. Ghosh K., Schnitzer M. Macromolecular structure of humic substances. Soil Science 1980, 129:266-276.
40. Gotwals R.R.J., Sendlinger S. A Chemistry Educator's Guide to Molecular Modeling 2007, The North Carolina School of Science and Mathematics, Durham, NC.
41. Graber E.R., Borisover M.D. Hydration-facilitated sorption of specifically interacting organic compounds by model soil organic matter. Environmental Science and Technology 1998, 32:258-263.
42. Graber E.R., Tagger S., Wallach R. Do surface active substances from water repellent soils aid wetting?. European Journal of Soil Science 2007, 58:1393-1399.
43. Guggenberger G. Komplexierung von Schwermetallen an hydrophobe und hydrophile DOM-Fraktionen. Mitteilgn. Dt. Bodenkundl. Gesellsch. 1993, 71:265-268.
44. Guggenberger G., Pichler M., Zech W. Influence of sample pretreatment on the extractability of polycyclic aromatic hydrocarbons (PAH) from forest floor horizons. Zeitschrift Fur Pflanzenernahrung Und Bodenkunde 1996, 159:405-407.
45. Haberhauer G., Gerzabek M.H., Tunega D., Lischka H. Modeling of molecular interactions in soil systems: possible approaches and limitations. Preprints of Extended Abstracts Presented at the ACS National Meeting, American Chemical Society, Division of Environmental Chemistry 2004, 44:695-698.
46. Haider K. Von der toten organischen Substanz zum Humus. Zeitschrift für Pflanzenernährung und Bodenkunde 1999, 162:363-371.
47. Hayes M.H.B., Senesi N., Xing B., Huang P.M. Evolution of concepts of environmental natural nonliving organic matter, biophysico-chemical processes involving natural nonliving organic matter in environmental systems. Wiley-IUPAC Series Biophysico-Chemical Processes in Environmental Systems 2009, 1-39. John Wiley & Sons, Inc., Hoboken, NJ.
48. Hess A.N., Chin Y.P. Physical and chemical characteristics of poly(maleic acid), a synthetic organic colloid analog. Colloids and Surfaces A: Physicochemical and Engineering Aspects 1996, 107:141-154.
49. Höltje H.-D., Sippl W., Rognan D., Folkers G. Molecular Modeling: Basic Principles and Applications 2008, Wiley-VCH, Weinheim, 320 pp.
50. Hur J., Schlautman M.A. Effects of mineral surfaces on pyrene partitioning to well-characterized humic substances. Journal of Environmental Quality 2004, 33:1733-1742.
51. Hurrass J., Schaumann G.E. Is glassiness a common characteristic of soil organic matter?. Environmental Science and Technology 2005, 39:9534-9540.
52. Hurraß J., Schaumann G.E. Hydration kinetics of wettable and water repellent soil samples. Soil Science Society of America Journal 2007, 71:280-288.
53. Jaeger F., Grohmann E., Schaumann G.E. 1H NMR relaxometry in natural humous soil samples: insights in microbial effects on relaxation time distributions. Plant and Soil 2006, 280:209-222.
54. Jaeger F., Shchegolikhina A., van As H., Schaumann G.E. Proton NMR relaxometry as a useful tool to evaluate swelling processes in peat soils. The Open Magnetic Resonance Journal 2010, 3. 10.2174/1874769801003010027.
55. Jensen F. Introduction to Computational Chemistry 2006, John Wiley & Sons, Weinheim, 624 pp.
56. Ji R., Kappler A., Brune A. Transformation and mineralization of synthetic C-14-labeled humic model compounds by soil-feeding termites. Soil Biology & Biochemistry 2000, 32:1281-1291.
57. Jones K.D., Tiller C.L. Effect of solution chemistry on the extent of binding of phenanthrene by a soil humic acid: a comparison of dissolved and clay bound humic. Environmental Science and Technology 1999, 33:580-587.
58. Kalinichev A.G., Kirkpatrick R.J. Molecular dynamics simulation of cationic complexation with natural organic matter. European Journal of Soil Science 2007, 58:909-917.
59. Kappler A., Ji R., Brune A. Synthesis and characterization of specifically C-14-labeled humic model compounds for feeding trials with soil-feeding termites. Soil Biology & Biochemistry 2000, 32:1271-1280.
60. Kleber M., Sollins P., Sutton R. A conceptual model of organo-mineral interactions in soils: self-assembly of organic molecular fragments into zonal structures on mineral surfaces. Biogeochemistry 2007, 85:9-24.
61. Konishi M., Fukuoka T., Shimane Y., Mori K., Nagano Y., Ohta Y., Kitamoto D., Hatada Y. Biochemical synthesis of novel, self-assembling glycolipids from ricinoleic acid by a recombinant alpha-glucosidase from Geobacillus sp. Biotechnology Letters 2011, 33:139-145.
62. Kubicki J.D. Molecular mechanics and quantum mechanical modeling of hexane soot structure and interactions with pyrene. Geochemical Transactions 2000, 1:41.
63. Kubicki J.D. Computational chemistry applied to studies of organic contaminants in the environment: examples based on benzo[a]pyrene. American Journal of Science 2005, 305:621-644.
64. Kubicki J.D., Apitz S.E. Models of natural organic matter and interactions with organic contaminants. Organic Geochemistry 1999, 30:911-927.
65. Laatsch W. Dynamik der deutschen Acker- und Waldböden - Untersuchungen über die Bildung und Anreicherung von Humusstoffen. Beiträge zur Agrarwissenschaft 1944, 3. Dresden, Leipzig.
66. LeBoeuf E.J., Weber W.J. A distributed reactivity model for sorption by soils and sediments. 8. Sorbent organic domains: discovery of a humic acid glass transition and an argument for a polymer-based model. Environmental Science and Technology 1997, 31:1697-1702.
67. LeBoeuf E.J., Weber W.J. Macromolecular characteristics of natural organic matter. 1. Insights from glass transition and enthalpic relaxation behavior. Environmental Science and Technology 2000, 34:3623-3631.
68. Leinweber P., Schulten H.R. Advances in analytical pyrolysis of soil organic matter. Journal of Analytical and Applied Pyrolysis 1998, 47:165-189.
69. Leinweber P., Blumenstein O., Schulten H.R. Organic matter composition in sewage farm soils: investigations by C-13-NMR and pyrolysis-field ionization mass spectrometry. European Journal of Soil Science 1996, 47:71-80.
70. Leo A. Octanol/water partition coefficients. Handbook of Property Estimation Methods for Chemicals 2000, 89-114. Lewis Publishers. R.S. Boethling, D. Mackay (Eds.).
71. Li B.H., Qian Y.A., Bi E.P., Chen H.H., Schmidt T.C. Sorption behavior of phthalic acid esters on reference soils evaluated by soil column chromatography. Clean-Soil Air Water 2010, 45:425-429.
72. Lofts S. N.N. ask yamuna 2001.
73. Lu Y., Pignatello J.J. History-dependent sorption in humic acids and a lignite in the context of a polymer model for natural organic matter. Environmental Science and Technology 2004, 38:5853-5862.
74. Lux C.D., Gallani J.L., Waton G., Krafft M.P. Compression of self-assembled nano-objects: 2D/3D transitions in films of (perfluoroalkyl)alkanes-persistence of an organized array of surface micelles. Chemistry-A European Journal 2011, 16:7186-7198.
75. MacCarthy P., Ghabbour E.A., Davies G. The Principle of Humic Substances: An Introduction to the First Principle, Humic Substances: Structures, Models and Functions 2001, 19-30. Royal Society of Chemistry, Cambridge, UK.
76. Montavon G., Grambow B. Study of the reversibility of the interaction between Eu(III) and polyacrylic acids. New Journal of Chemistry 2003, 27:1344-1352.
77. Myneni S.C.B., Brown J.T., Martinez G.A., Meyer-Ilse W. Imaging of humic substance macromolecular structures in water and soils. Science 1999, 286:1335-1337.
78. Négre M., Schulten H.R., Gennari M., Vindrola D. Interaction of imidazolinone herbicides with soil humic acids. Experimental results and molecular modeling. Journal of Environmental Science and Health Part B-Pesticides Food Contaminants and Agricultural Wastes 2001, 36:107-125.
79. Ochsner T.E., Stephens B.M., Koskinen W.C., Kookana R.S. Sorption of a hydrophilic pesticide: effects of soil water content. Soil Science Society of America Journal 2006, 70:1991-1997.
80. Piccolo A. The supramolecular structure of humic substances. Soil Science 2001, 166:810-832.
81. Pignatello J.J. Polymer sorption theory applied to macromolecular forms of natural organic matter. Preprints of Extended Abstracts Presented at the ACS National Meeting, American Chemical Society, Division of Environmental Chemistry 2003, 43:883-888.
82. Pignatello J.J., Lu Y.F., LeBoeuf E.J., Huang W.L., Song J.Z., Xing B.S. Nonlinear and competitive sorption of apolar compounds in black carbon-free natural organic materials. Journal of Environmental Quality 2006, 35:1049-1059.
83. Pople J.A., Beveridge D.L. Approximate Molecular Orbital Theories. Descriptive Note: Final Rept 1970, McGraw-Hill, New York.
84. Ramachandran K.I., Deepa G., Namboori K. Computational Chemistry and Molecular Modeling - Principles and Applications 2008, Springer, Berlin, Heidelberg, 397 pp.
85. Rudolph N., Schaumann G.E. Effect of lead and calcium on glassiness in soil organic matter. Proceedings of the 13th Meeting of the International Humic Substances Societyin Karlsruhe. 2006, 833-836. Schriftenreihe des Lehrstuhls für Wasserchemie der DVGW Forschungsstelle am Engler-Bunte-Institut der Universität Karlsruhe (TH) Universität Karlsruhe, Karlsruhe. F.H. Frimmel, G. Abbt-Braun (Eds.).
86. Sander M., Lu Y., Pignatello J.J. Conditioning-annealing studies of natural organic matter solids linking irreversible sorption to irreversible structural expansion. Environmental Science and Technology 2006, 40:170-178.
87. Schaumann G.E. Matrix relaxation and change of water state during hydration of peat. Colloids and Surfaces A: Physicochemical and Engineering Aspects 2005, 265:163-170.
88. Schaumann G.E. Soil organic matter beyond molecular structure. 1. Macromolecular and supramolecular characteristics. Journal of Plant Nutrition and Soil Science 2006, 169:145-156.
89. Schaumann G.E. Soil organic matter beyond molecular structure. 2. Amorphous nature and physical aging. Journal of Plant Nutrition and Soil Science 2006, 169:157-167.
90. Schaumann G.E., Bertmer M. Do water molecules bridge soil organic matter molecule segments?. European Journal of Soil Science 2008, 59:423-429.
91. Schaumann G.E., LeBoeuf E.J. Glass transitions in peat - their relevance and the impact of water. Environmental Science and Technology 2005, 39:800-806.
92. Schaumann G.E., Hobley E., Hurraß J., Rotard W. H-NMR relaxometry to monitor wetting and swelling kinetics in high organic matter soils. Plant and Soil 2005, 275:1-20.
93. Schaumann G.E., Lang F., Frank J. Do multivalent cations induce cross-links in DOM precipitates?. Proceedings of the 13th Meeting of the International Humic Substances Society in Karlsruhe 2006, 941-944. Universität Karlsruhe, Karlsruhe. F.H. Frimmel, G. Abbt-Braun (Eds.).
94. Scheel T., Haumaier L., Ellerbrock R.H., Ruhlmann J., Kalbitz K. Properties of organic matter precipitated from acidic forest soil solutions. Organic Geochemistry 2008, 39:1439-1453.
95. Scheffer F., Schachtschabel P. Lehrbuch der Bodenkunde 2010, Spektrum Akademischer Verlag, Heidelberg, 569 pp.
96. Schnitzer M. Humic substances: chemistry and reactions. Soil Organic Matter 1978, Elsevier, Amsterdam. M. Schnitzer, S.U. Khan (Eds.).
97. Schnitzer M., Schulten H.-R. New ideas on the chemical make-up of soil humic and fulvic acids. SSSA Special Publication 1998, 55:153-177.
98. Schulten H.R. The three-dimensional structure of humic substances and soil organic matter studied by computational analytical chemistry. Fresenius' Journal of Analytical Chemistry 1995, 351:62-73.
99. Schulten H.-R. Direct pyrolysis-mass spectrometry of soils: a novel tool in agriculture, ecology, forestry, and soil science. Books in Soils, Plants, and the Environment 1996, 373-436. Dekker, New York. T.W. Boutton, S.-I. Yamasaki (Eds.).
100. Schulten H.-R. Interactions of dissolved organic matter with xenobiotic compounds: molecular modeling in water. Environmental Toxicology and Chemistry 1999, 18:1643-1655.
101. Schulten H.R. Analytical pyrolysis and computational chemistry of aquatic humic substances and dissolved organic matter. Journal of Analytical and Applied Pyrolysis 1999, 49:385-415.
102. Schulten H.R. Models of humic structures: association of humic acids and organic matter in soils and water. Soil Science Society of America 2001, 73-86. Chapter 3.
103. Schulten H.R., Schnitzer M. A state of the art structural concept for humic substances. Die Naturwissenschaften 1993, 80:29-30.
104. Schulten H.R., Schnitzer M. Three-dimensional models for humic acids and soil organic matter. Die Naturwissenschaften 1995, 82:487-498.
105. Schulten H.-R., Schnitzer M. Chemical model structures for soil organic matter and soils. Soil Science 1997, 162:115-130.
106. Schulten H.R., Schnitzer M. The chemistry of soil organic nitrogen: a review. Biology and Fertility of Soils 1998, 26:1-15.
107. Schulten H.R., Violante A. New approaches to the molecular structure and properties of soil organic matter: humic-, xenobiotic-, biological-, and mineral-bonds, developments in soil science soil mineral-organic matter-microorganism interactions and ecosystem health, dynamics, mobility and transformation of pollutants and nutrients. Soil Mineral-Organic Matter-Microorganism Interactions and Ecosystem Health 2002, 351-381. Elsevier.
108. Schulten H.R., Plage B., Schnitzer M. A chemical structure for humic substances. Die Naturwissenschaften 1991, 78:311-312.
109. Schulten H.R., Leinweber P., Schnitzer M., Huang P.M., Senesi N., Buffle J. Analytical pyrolysis and computer modeling of humic and soil particles, structure and surface reactions of soil particles. Structure and Surface Reactions of Soil Particles 1998, 281-324. John Wiley & Sons, New York.
110. Schulten H.R., Leinweber P. New insights into organic-mineral particles: composition, properties and models of molecular structure. Biology and Fertility of Soils 2000, 30:399-432.
111. Schulten H.R., Thomsen M., Carlsen L. Humic complexes of diethyl phthalate: molecular modelling of the sorption process. Chemosphere 2001, 45:357-369.
112. Schwarz J., Aust M.O., Thiele-Bruhn S. Metabolites from fungal laccase-catalysed transformation of sulfonamides. Chemosphere 2010, 81:1469-1476.
113. Sein L.T.J., Varnum J.M., Jansen S.A. Conformational modeling of a new building block of humic acid: approaches to the lowest energy conformer. Environmental Science and Technology 1999, 33:546-552.
114. Senesi N., Xing B., Huang P.M., Senesi N., Xing B., Huang P.M. Biophysico-Chemical Processes Involving Natural Nonliving Organic Matter in Environmental Systems Wiley-IUPAC Series in Biophysico-Chemical Processes in Environmental Systems 2009, John Wiley & Sons Inc., Hoboken, NJ, 876 pp.
115. Shevchenko S.M., Bailey G.W. Non-bonded organo-mineral interactions and sorption of organic compounds on soil surfaces: a model approach. Journal of Molecular Structure: Theochem 1998, 422:259-270.
116. Silveira M.L., Comerford N.B., Reddy K.R., Cooper W.T., El Rifai H. Characterization of soil organic carbon pools by acid hydrolysis. Geoderma 2008, 144:405-414.
117. Slaveykova V.I., Parthasarathy N., Buffle J., Wilkinson K.J. Permeation liquid membrane as a tool for monitoring bioavailable Pb in natural waters. Science of the Total Environment 2004, 328:55-68.
118. Stevenson F.J. Humus Chemistry: Genesis, Composition, Reactions 1994, Wiley, New York, 443 pp.
119. Sun H.W. COMPASS: an ab initio force-field optimized for condensed-phase applications - overview with details on alkane and benzene compounds. Journal of Physical Chemistry B 1998, 102:7338-7364.
120. Sun H.Y., Zhu D.Q., Mao J.D. Sorption of polar and nonpolar aromatic compounds to two humic acids with varied structural heterogeneity. Environmental Toxicology and Chemistry 2008, 27:2449-2456.
121. Sutton R., Sposito G. Molecular structure in soil humic substances: the new view. Environmental Science and Technology 2005, 39:9009-9015.
122. Sutton R., Sposito G., Diallo M.S., Schulten H.R. Molecular simulation of a model of dissolved organic matter. Environmental Toxicology and Chemistry 2005, 24:1902-1911.
123. Swift R.S. Organic matter characterization (chap. 35). Methods of Soil Analysis: Part 3-Chemical Methods 1996, 1018-1020. Soil Science Society of America Book Series, SSSA and ASA, Madison, WI. D.L. Sparks (Ed.).
124. These A., Reemtsma T. Limitations of electrospray ionization of fulvic and humic acids as visible from size exclusion chromatography with organic carbon and mass spectrometric detection. Analytical Chemistry 2003, 75:6275-6281.
125. Thiele S., Brümmer G.W. Influence of soil moisture on the remobilization of previously bound PAH residues in contaminated soils. Pesticide Bound Residues in Soil 1998, S.C.f.t.A.o.C.U.i.A. DFG (Ed.).
126. Thiele H., Kettner H. Über Huminsäuren. Kolloid Zeitschrift 1953, 130:131-160.
127. Thiele-Bruhn S., Seibicke T., Schulten H.R., Leinweber P. Sorption of sulfonamide pharmaceutical antibiotics on whole soils and particle-size fractions. Journal of Environmental Quality 2004, 33:1331-1342.
128. Totsche K.U., Rennert T., Gerzabek M.H., Kögel-Knabner I., Smalla K., Spiteller M., Vogel H.-J. Biogeochemical interfaces in soil: the interdisciplinary challenge for soil science. Journal of Plant Nutrition and Soil Science 2009, 173:88-99.
129. Trout C.C., Kubicki J.D. Molecular modeling of Al3+ and benzene interactions with Suwannee fulvic acid. Geochimica et Cosmochimica Acta 2007, 71:3859-3871.
130. Tunega D., Haberhauer G., Gerzabek M., Lischka H. Interaction of acetate anion with hydrated Al3+ cation: a theoretical study. Journal of Physical Chemistry A 2000, 104:6824-6833.
131. Wang K., Xing B. Structural and sorption characteristics of adsorbed humic acid on clay minerals. Journal of Environmental Quality 2005, 34:342-349.
132. Weber W.J., Huang W., LeBoeuf E.J. Geosorbent organic matter and its relationship to the binding and sequestration of organic contaminants. Colloids and Surfaces A: Physicochemical and Engineering Aspects 1999, 151:167-179.
133. Weber W.J., LeBoeuf E.J., Young T.M., Huang W. Contaminant interactions with geosorbent organic matter: insights drawn from polymer sciences. Water Research 2001, 35:853-868.
134. Wershaw R.L. Molecular aggregation of humic substances. Soil Science 1999, 164:803-813.
135. White J.C., Quinones-Rivera A., Alexander M. Effect of wetting and drying on the bioavailability of organic compounds sequestered in soil. Environmental Toxicology and Chemistry 1998, 17:2378-2382.
136. Wildman S.A., Crippen G.M. Prediction of physicochemical parameters by atomic contributions. Journal of Chemical Information and Computer Sciences 1999, 39:868-873.
137. Wu W.L., Sun H.W., Wang L., Li K.G., Wang L. Comparative study on the micelle properties of synthetic and dissolved organic matters. Journal of Hazardous Materials 2011, 174:635-640.
138. Xing B., Pignatello J. Dual-mode sorption of low polarity compounds in glassy poly(vinyl chloride) and soil organic matter. Environmental Science and Technology 1997, 31:792.
139. Yang K., Xing B. Sorption of phenanthrene by humic acid-coated nanosized TiO2 and ZnO. Environmental Science and Technology 2009, 43:1845-1851.
140. Yu C.H., Newton S.Q., Norman M.A., Schafer L., Miller D.M. Molecular dynamics simulations of adsorption of organic compounds at the clay mineral/aqueous solution interface. Structural Chemistry 2003, 14:175-185.
141. Zhang Y., Zhu D., Yu H. Sorption of aromatic compounds to clay mineral and model humic substance-clay complex: effects of solute structure and exchangeable cation. Journal of Environmental Quality 2008, 37:817-823.
142. Zhao D., Hunter M., Pignatello J.J., White J.C. Application of the dual-mode model for predicting competitive sorption equilibria and rates of polycyclic aromatic hydrocarbons in estuarine sediment suspensions. Environmental Toxicology and Chemistry 2002, 21:2276-2282.
143. Ziechmann W., Blume H.P., Felix-Hennigsen P., Fischer W.R., Frede H.G., Horn R., Stahr K. Modellsysteme für Huminstoffe, Handbuch der Bodenkunde 1997, 1-15. Wiley-VCH, Hoboken, NJ.
144. Zimmerman A.R., Chorover J., Goyne K.W., Brantley S.L. Protection of mesopore-adsorbed organic matter from enzymatic degradation. Environmental Science and Technology 2004, 38:4542-4548.