Graph–Theoretic Analysis of Monomethyl Phosphate Clustering in Ionic Solutions

All–atom molecular dynamics simulations combined with graph–theoretic analysis reveal that clustering of the monomethyl phosphate dianion (MMP(2–)) is strongly influenced by the types and combinations of cations in the aqueous solution. While Ca(2+) promotes formation of stable and large MMP(2–) clu...

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Bibliografske podrobnosti
izdano v:J Phys Chem B
Main Authors: Han, Kyungreem, Venable, Richard M., Bryant, Anne–Marie, Legacy, Christopher J., Shen, Rong, Li, Hui, Roux, Benoît, Gericke, Arne, Pastor, Richard W.
Format: Artigo
Jezik:Inglês
Izdano: 2018
Teme:
Article
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC6322214/
https://ncbi.nlm.nih.gov/pubmed/29293344
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.7b10730
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