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Molecular dynamics simulation of humic substances

Orsi, Mario

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Mario Orsi
Senior Lecturer in Maths Supporting Science


© 2014, Orsi. Humic substances (HS) are complex mixtures of natural organic material which are found almost everywhere in the environment, and particularly in soils, sediments, and natural water. HS play key roles in many processes of paramount importance, such as plant growth, carbon storage, and the fate of contaminants in the environment. While most of the research on HS has been traditionally carried out by conventional experimental approaches, over the past 20 years complementary investigations have emerged from the application of computer modeling and simulation techniques. This paper reviews the literature regarding computational studies of HS, with a specific focus on molecular dynamics simulations. Significant achievements, outstanding issues, and future prospects are summarized and discussed.


Orsi, M. (2014). Molecular dynamics simulation of humic substances. Chemical and Biological Technologies in Agriculture, 1(1),

Journal Article Type Review
Acceptance Date Jul 15, 2014
Publication Date Jan 1, 2014
Deposit Date Sep 26, 2016
Publicly Available Date Sep 26, 2016
Journal Chemical and Biological Technologies in Agriculture
Electronic ISSN 2196-5641
Publisher Springer Verlag
Peer Reviewed Peer Reviewed
Volume 1
Issue 1
Keywords humic substances, natural organic matter, soil organic matter, molecular dynamics, molecular modeling, molecular simulation
Public URL
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