PMID- 23411087
OWN - NLM
STAT- MEDLINE
DCOM- 20131209
LR  - 20141120
IS  - 1879-1298 (Electronic)
IS  - 0045-6535 (Linking)
VI  - 92
IP  - 4
DP  - 2013 Jul
TI  - Molecular dynamics simulations on the interactions of low molecular weight 
      natural organic acids with C60.
PG  - 429-34
LID - S0045-6535(13)00121-5 [pii]
LID - 10.1016/j.chemosphere.2013.01.039 [doi]
AB  - As an important part of dissolved organic matter (DOM), low molecular weight 
      organic acids (LOAs) may play a key role in the process for DOM stabilizing 
      carbon nanomaterials (e.g. C60) suspensions in aquatic environment. In addition, 
      both LOAs and C60 have been detected in the troposphere and therefore have a 
      chance to interact with each other in the gaseous phase. However, the mechanism 
      for LOAs-C60 interactions and their environmental implications need further 
      investigations. In this study, molecular dynamics (MD) simulation was employed to 
      investigate the interactions between both neutral and ionic LOAs with C60 in 
      vacuum and water. The results showed that the adsorptions of all LOAs on C60 in 
      energy are favorable, and the aromatic acids have stronger interactions with C60 
      than the aliphatic acids in vacuum and water. The interaction energies (Eint) of 
      the LOA anions with C60 were weaker than those of their corresponding neutral LOA 
      molecules. The models were also developed to predict and interpret Eint based on 
      the results from MD simulations. Dispersion, induction and hydrophobic 
      interactions were found to be the dominating factor in Eint. These findings 
      indicate that cost-efficient MD simulation can be employed as an important tool 
      to predict the adsorption behavior of LOAs on carbon nanomaterials.
CI  - Copyright (c) 2013 Elsevier Ltd. All rights reserved.
FAU - Sun, Qian
AU  - Sun Q
AD  - State Environmental Protection Key Laboratory of Wetland Ecology and Vegetation 
      Restoration, College of Urban and Environmental Sciences, Northeast Normal 
      University, Changchun 130024, PR China.
FAU - Xie, Hong-Bin
AU  - Xie HB
FAU - Chen, Jingwen
AU  - Chen J
FAU - Li, Xuehua
AU  - Li X
FAU - Wang, Zhuang
AU  - Wang Z
FAU - Sheng, Lianxi
AU  - Sheng L
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20130212
PL  - England
TA  - Chemosphere
JT  - Chemosphere
JID - 0320657
RN  - 0 (Acids)
RN  - 0 (Fullerenes)
RN  - 0 (Organic Chemicals)
RN  - 059QF0KO0R (Water)
RN  - NP9U26B839 (fullerene C60)
SB  - IM
MH  - Acids/*chemistry
MH  - Environmental Restoration and Remediation
MH  - Fullerenes/*chemistry
MH  - Hydrophobic and Hydrophilic Interactions
MH  - *Molecular Dynamics Simulation
MH  - Molecular Weight
MH  - Organic Chemicals/*chemistry
MH  - Vacuum
MH  - Water/chemistry
EDAT- 2013/02/16 06:00
MHDA- 2013/12/16 06:00
CRDT- 2013/02/16 06:00
PHST- 2012/09/10 00:00 [received]
PHST- 2012/12/05 00:00 [revised]
PHST- 2013/01/03 00:00 [accepted]
PHST- 2013/02/16 06:00 [entrez]
PHST- 2013/02/16 06:00 [pubmed]
PHST- 2013/12/16 06:00 [medline]
AID - S0045-6535(13)00121-5 [pii]
AID - 10.1016/j.chemosphere.2013.01.039 [doi]
PST - ppublish
SO  - Chemosphere. 2013 Jul;92(4):429-34. doi: 10.1016/j.chemosphere.2013.01.039. Epub 
      2013 Feb 12.