Insights into glyphosate removal efficiency using a new 2D nanomaterial.
Journal
RSC advances
ISSN: 2046-2069
Titre abrégé: RSC Adv
Pays: England
ID NLM: 101581657
Informations de publication
Date de publication:
25 Mar 2022
25 Mar 2022
Historique:
received:
19
01
2022
accepted:
23
03
2022
entrez:
15
4
2022
pubmed:
16
4
2022
medline:
16
4
2022
Statut:
epublish
Résumé
Glyphosate (GLY) is a nonselective herbicide that has been widely used in agriculture for weed control. However, there are potential genetic, development and reproduction risks to humans and animals associated with exposure to GLY. Therefore, the removal of this type of environmental pollutants has become a significant challenge. Some of the two-dimensional nanomaterials, due to the characteristics of hydrophilic nature, abundant highly active surficial sites and, large specific surface area are showed high removal efficiency for a wide range of pollutants. The present study focused on the adsorption behavior of GLY on silicene nanosheets (SNS). In order to provide more detailed information about the adsorption mechanism of contaminants on the adsorbent's surface, molecular dynamics (MD) and well-tempered metadynamics simulations are performed. The MD results are demonstrated that the contribution of the L-J term in pollutant/adsorbent interactions is more than coulombic energy. Furthermore, the simulation results demonstrated the lowest total energy value for system-A (with the lowest pollutant concentration), while system-D (contains the highest concentration of GLY) had the most total energy (
Identifiants
pubmed: 35424903
doi: 10.1039/d2ra00385f
pii: d2ra00385f
pmc: PMC8968191
doi:
Types de publication
Journal Article
Langues
eng
Pagination
10154-10161Informations de copyright
This journal is © The Royal Society of Chemistry.
Déclaration de conflit d'intérêts
There are no conflicts to declare.
Références
J Chem Theory Comput. 2021 Jul 13;17(7):4262-4273
pubmed: 34142828
Environ Sci Technol. 2004 Jun 1;38(11):3184-8
pubmed: 15224753
Braz J Microbiol. 2014 Oct 09;45(3):971-5
pubmed: 25477933
J Phys Chem B. 2019 May 9;123(18):4070-4084
pubmed: 30990712
J Phys Chem B. 2021 Jun 3;125(21):5587-5600
pubmed: 34010564
J Environ Manage. 2019 Sep 15;246:583-593
pubmed: 31202826
Environ Toxicol Chem. 2001 Apr;20(4):928-39
pubmed: 11345472
J Chem Theory Comput. 2021 May 11;17(5):2714-2724
pubmed: 33830762
Regul Toxicol Pharmacol. 2000 Apr;31(2 Pt 1):117-65
pubmed: 10854122
ACS Omega. 2018 Jul 12;3(7):7832-7839
pubmed: 31458925
Phys Rev Lett. 2013 Dec 6;111(23):230602
pubmed: 24476246
Toxicol Sci. 2019 May 1;169(1):260-271
pubmed: 30785197
J Mol Model. 2021 Jan 30;27(2):59
pubmed: 33517497
ACS Omega. 2021 Oct 19;6(43):29166-29170
pubmed: 34746605
Anal Chim Acta. 2020 Jul 4;1119:60-67
pubmed: 32439055
Nanomaterials (Basel). 2021 May 23;11(6):
pubmed: 34071127
Materials (Basel). 2018 Nov 14;11(11):
pubmed: 30441865
Environ Int. 2021 Nov;156:106769
pubmed: 34274860
Br Med Bull. 2003;68:167-82
pubmed: 14757716
J Chem Inf Model. 2021 Feb 22;61(2):869-880
pubmed: 33538599
J Phys Chem B. 2021 Apr 29;125(16):4178-4186
pubmed: 33872508
Phys Chem Chem Phys. 2012 May 21;14(19):6698-723
pubmed: 22499238
J Mol Graph Model. 2021 Dec;109:108041
pubmed: 34653765
Nano Lett. 2021 Sep 8;21(17):7363-7370
pubmed: 34424691
J Biomol Struct Dyn. 2021 Jul;39(11):3892-3899
pubmed: 32448080
Chemosphere. 2021 Jan;262:127895
pubmed: 32799151
J Biomol Struct Dyn. 2021 Jun;39(9):3071-3079
pubmed: 32323612
J Mol Graph Model. 2021 Jul;106:107930
pubmed: 34022539
J Hazard Mater. 2021 May 5;409:124927
pubmed: 33450511
J Hazard Mater. 2010 Mar 15;175(1-3):1-11
pubmed: 19879688
Langmuir. 2014 Apr 8;30(13):3687-96
pubmed: 24625132