Effects of Ca 2+ on supramolecular aggregation of natural organic matter in aqueous solutions: A comparison of molecular modeling approaches

Geoderma

Volumn 169, Issue , 2011, Pages 27-32

  Kalinichev, Andrey G ^a   Iskrenova Tchoukova, Eugenia ^a   Ahn, Won Young ^b   Clark, Mark M ^b   Kirkpatrick, R James ^c  

^a MICHIGAN STATE UNIVERSITY   (United States)

^b United States of America   (United States)

^c MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

Molecular dynamics simulations; Natural organic matter; Supramolecular aggregation

Indexed keywords

CARBOXYLIC GROUP; COMPLEX MOLECULAR SYSTEMS; COMPUTATIONAL TECHNIQUE; CONTACT ION PAIRS; FORCE FIELD MODELS; MD SIMULATION; MODELING APPROACH; MOLECULAR DYNAMICS SIMULATIONS; NATURAL ORGANIC MATTERS; NEAR-NEUTRAL PH; POTENTIAL MECHANISM; QUANTITATIVE INVESTIGATION; SEMI-QUANTITATIVE; SIMULATED SYSTEM; SIZE-DEPENDENCE; SUPRAMOLECULAR AGGREGATION;

BIOGEOCHEMISTRY; BIOLOGICAL MATERIALS; CALCIUM; DYNAMICS; IONS; MOLECULAR DYNAMICS; MOLECULAR MODELING; ORGANIC COMPOUNDS; SOLUTIONS; SUPRAMOLECULAR CHEMISTRY;

COMPUTER SIMULATION;

AGGREGATION; AQUEOUS SOLUTION; CALCIUM; CATION; CHEMICAL COMPOSITION; COMPARATIVE STUDY; COMPLEXATION; MOLECULAR ANALYSIS; NUMERICAL MODEL; ORGANIC MATTER; PH;

EID: 83155191813     PISSN: 00167061     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.geoderma.2010.09.002     Document Type: Article

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