PMID- 31918094
OWN - NLM
STAT- MEDLINE
DCOM- 20200417
LR  - 20200417
IS  - 1879-1298 (Electronic)
IS  - 0045-6535 (Linking)
VI  - 246
DP  - 2020 May
TI  - Effect of molecular structure on the adsorption affinity of sulfonamides onto 
      CNTs: Batch experiments and DFT calculations.
PG  - 125778
LID - S0045-6535(19)33019-X [pii]
LID - 10.1016/j.chemosphere.2019.125778 [doi]
AB  - In order to investigate the adsorption behaviors of sulfonamides onto 
      hydroxylated multi - walled carbon nanotubes (CNTs) with a porous structure and 
      large specific surface area, six typical sulfonamides including sulfanilamide 
      (SAM), sulfamerazine (SMR), sulfadimethoxine (SMX), sulfadiazine (SDZ), 
      sulfamethazine (SMT) and sulfametoxydiazine (SMD) were selected to be adsorbed 
      respectively on CNTs, and in the same time the structural parameters of the six 
      sulfonamides molecules were calculated according to the density functional theory 
      (DFT). Based upon above mentioned experiments and the structural parameters, the 
      quantitative correlation between the structural parameters of sulfonamides 
      molecules and their adsorption affinity (e.g. adsorption capacity and adsorption 
      rate constant) onto CNTs was established, respectively. The adsorption data of 
      sulfonamides fitted well with the pseudo - second - order kinetic model and the 
      Langmuir isotherm model. The order of both pseudo - second - order kinetic 
      constant and maximum adsorption capacity of the six sulfonamides were 
      SAM < SMR < SMX < SDZ < SMT < SMD. The frontier molecular orbital energy 
      (E(HOMO)) and dipole moment (mu) could be used as indicators for the adsorption 
      affinity of sulfonamides onto CNTs. Accordingly, the possible adsorption 
      mechanism was proposed.
CI  - Copyright (c) 2020 Elsevier Ltd. All rights reserved.
FAU - Liu, Yunbo
AU  - Liu Y
AD  - College of Chemistry and Materials Science, Sichuan Normal University, Chengdu, 
      610066, China.
FAU - Peng, Yunlan
AU  - Peng Y
AD  - College of Chemistry and Materials Science, Sichuan Normal University, Chengdu, 
      610066, China.
FAU - An, Baohua
AU  - An B
AD  - College of Chemistry and Materials Science, Sichuan Normal University, Chengdu, 
      610066, China.
FAU - Li, Laicai
AU  - Li L
AD  - College of Chemistry and Materials Science, Sichuan Normal University, Chengdu, 
      610066, China.
FAU - Liu, Yong
AU  - Liu Y
AD  - College of Chemistry and Materials Science, Sichuan Normal University, Chengdu, 
      610066, China; Key Laboratory of Treatment for Special Wastewater of Sichuan 
      Province Higher Education System, Sichuan, Chengdu, 610066, China. Electronic 
      address: liuyong75@sicnu.edu.cn.
LA  - eng
PT  - Journal Article
DEP - 20191231
PL  - England
TA  - Chemosphere
JT  - Chemosphere
JID - 0320657
RN  - 0 (Environmental Pollutants)
RN  - 0 (Nanotubes, Carbon)
RN  - 0 (Sulfonamides)
RN  - 0N7609K889 (Sulfadiazine)
RN  - 21240MF57M (Sulfanilamide)
RN  - 48U51W007F (Sulfamethazine)
SB  - IM
MH  - Adsorption
MH  - Density Functional Theory
MH  - Environmental Pollutants/*chemistry
MH  - Kinetics
MH  - Molecular Structure
MH  - Nanotubes, Carbon/*chemistry
MH  - Porosity
MH  - Sulfadiazine
MH  - Sulfamethazine/chemistry
MH  - Sulfanilamide
MH  - Sulfonamides/*chemistry
OTO - NOTNLM
OT  - Activity relationship
OT  - Adsorptive affinity
OT  - Antibiotics
OT  - Carbon nanotubes
OT  - Density functional theory
OT  - Molecular structure
EDAT- 2020/01/10 06:00
MHDA- 2020/04/18 06:00
CRDT- 2020/01/10 06:00
PHST- 2019/09/18 00:00 [received]
PHST- 2019/12/24 00:00 [revised]
PHST- 2019/12/27 00:00 [accepted]
PHST- 2020/01/10 06:00 [pubmed]
PHST- 2020/04/18 06:00 [medline]
PHST- 2020/01/10 06:00 [entrez]
AID - S0045-6535(19)33019-X [pii]
AID - 10.1016/j.chemosphere.2019.125778 [doi]
PST - ppublish
SO  - Chemosphere. 2020 May;246:125778. doi: 10.1016/j.chemosphere.2019.125778. Epub 
      2019 Dec 31.