scholarly journals Effects of Ca2+ on supramolecular aggregation of natural organic matter in aqueous solutions: A comparison of molecular modeling approaches

Geoderma ◽  
2011 ◽  
Vol 169 ◽  
pp. 27-32 ◽  
Author(s):  
Andrey G. Kalinichev ◽  
Eugenia Iskrenova-Tchoukova ◽  
Won-Young Ahn ◽  
Mark M. Clark ◽  
R. James Kirkpatrick
Keyword(s):  
Organic Matter ◽  
Molecular Modeling ◽  
Aqueous Solutions ◽  
Natural Organic Matter ◽  
Modeling Approaches ◽  
Supramolecular Aggregation

Reduction of substituted nitrobenzenes in aqueous solutions containing natural organic matter

1992 ◽  
Vol 26 (11) ◽  
pp. 2133-2141 ◽  
Author(s):  
Frank M. Dunnivant ◽  
Rene P. Schwarzenbach ◽  
Donald L. Macalady
Keyword(s):  
Organic Matter ◽  
Aqueous Solutions ◽  
Natural Organic Matter

scholarly journals Molecular models of natural organic matter and its colloidal aggregation in aqueous solutions: Challenges and opportunities for computer simulations

2012 ◽  
Vol 85 (1) ◽  
pp. 149-158 ◽  
Author(s):  
Andrey G. Kalinichev
Keyword(s):  
Organic Matter ◽  
Aqueous Solutions ◽  
Natural Organic Matter ◽  
Large Scale ◽  
Md Simulations ◽  
Structural Dynamic ◽  
Colloidal Aggregation ◽  
Challenges And Opportunities ◽  
Physical And Chemical ◽  
Aqueous Complexation

Natural organic matter (NOM) is ubiquitous in soil and groundwater, and its aqueous complexation with various inorganic and organic species can strongly affect the speciation, solubility, and toxicity of many elements in the environment. Despite significant geochemical, environmental, and industrial interest, the molecular-scale mechanisms of the physical and chemical processes involving NOM are not yet fully understood. Recent molecular dynamics (MD) simulations using relatively simple models of NOM fragments are used here to illustrate the challenges and opportunities for the application of computational molecular modeling techniques to the structural, dynamic, and energetic characterization of metal–NOM complexation and colloidal aggregation in aqueous solutions. The predictions from large-scale MD simulations are in good qualitative agreement with available experimental observations, but also point out the need for simulations at much larger time- and length-scales with more complex NOM models in order to fully capture the diversity of molecular processes involving NOM.

scholarly journals Adsorption of Triclocarban on Pristine and Irradiated MWCNTs in Aqueous Solutions

2019 ◽  
Vol 70 (8) ◽  
pp. 2835-2842 ◽  
Author(s):  
Ion Ion ◽  
Raluca Madalina Senin ◽  
Georgeta Ramona Ivan ◽  
Sanda Maria Doncea ◽  
Michael Patrick Henning ◽  
...  
Keyword(s):  
Experimental Data ◽  
Organic Matter ◽  
Humic Acid ◽  
Aqueous Solutions ◽  
Natural Organic Matter ◽  
Environmental Conditions ◽  
Sorption Process ◽  
Ph Values ◽  
Different Temperatures ◽  
The Impact

The adsorption of triclocarban was investigated on pristine and irradiated MWCNTs, at different temperatures, in aqueous synthetic samples at different pH values and for different concentrations of humic acid (HA) from natural organic matter. Commonly used models of the adsorption isotherms, Freundlich and Langmuir were selected to fit the experimental data. The effects of TCC concentration, of the temperature and of the concentration of humic acid from natural organic matter were tested to study the impact of the environmental conditions over the sorption process.

Supramolecular aggregation of colloidal natural organic matter masks priority pollutants released in water from peat soil

2021 ◽  
Vol 195 ◽  
pp. 110761
Author(s):  
Ludovico Pontoni ◽  
Valentina Roviello ◽  
Marco Race ◽  
Luigi Savignano ◽  
Eric D. van Hullebusch ◽  
...  
Keyword(s):  
Organic Matter ◽  
Natural Organic Matter ◽  
Peat Soil ◽  
Priority Pollutants ◽  
Supramolecular Aggregation

Effect of Different Solutes, Natural Organic Matter, and Particulate Fe(III) on Ferrate(VI) Decomposition in Aqueous Solutions

2015 ◽  
Vol 49 (5) ◽  
pp. 2841-2848 ◽  
Author(s):  
Yanjun Jiang ◽  
Joseph E. Goodwill ◽  
John E. Tobiason ◽  
David A. Reckhow
Keyword(s):  
Organic Matter ◽  
Aqueous Solutions ◽  
Natural Organic Matter
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