Literature DB >> 23609224

Theoretical evaluation of flotation performance of carboxyl hydroxamic acids with different number of polar groups on the surfaces of diaspore (010) and kaolinite (001).

Fang-ping Wang1, Guo-ping Zhan, Yu-ren Jiang, Jing-nan Guo, Zhi-gang Yin, Rui Feng.   

Abstract

The adsorption behaviors of three carboxyl hydroxamic acids on diaspore (010) and kaolinite (001) have been studied by density functional theory (DFT) and molecular dynamics (MD) method. The results indicated that carboxyl hydroxamic acids could adsorb on diaspore surface by ionic bonds and hydrogen bonds, and adsorb on kaolinite surface by hydrogen bonds. The models of carboxyl hydroxamic acids adsorbed on diaspore and kaolinite surfaces are proposed.

Entities:  

Year:  2013        PMID： 23609224     DOI： 10.1007/s00894-013-1843-7

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  8 in total

1.  The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines.

Authors:  W Yang; W J Mortier
Journal:  J Am Chem Soc       Date:  1986-09-01       Impact factor: 15.419

2.  DFT study of glucose based glycolipid crown ethers and their complexes with alkali metal cations Na(+) and K(+).

Authors:  Hockseng Nguan; Sara Ahmadi; Rauzah Hashim
Journal:  J Mol Model       Date:  2012-07-03       Impact factor: 1.810

3.  Molecular modeling study on chemically diverse series of cyclooxygenase-2 selective inhibitors: generation of predictive pharmacophore model using catalyst.

Authors:  Madhu Chopra; Ruby Gupta; Swati Gupta; Daman Saluja
Journal:  J Mol Model       Date:  2008-07-30       Impact factor: 1.810

4.  Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin.

Authors:  Johannes C Hermann; Christian Hensen; Lars Ridder; Adrian J Mulholland; Hans-Dieter Höltje
Journal:  J Am Chem Soc       Date:  2005-03-30       Impact factor: 15.419

5.  QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl.

Authors:  Nnabuk O Eddy; Benedict I Ita
Journal:  J Mol Model       Date:  2010-05-14       Impact factor: 1.810

6.  DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors.

Authors:  Hengliang Wang; Xueye Wang; Hanlu Wang; Ling Wang; Aihong Liu
Journal:  J Mol Model       Date:  2006-09-07       Impact factor: 1.810

7.  Docking of the alkaloid geissospermine into acetylcholinesterase: a natural scaffold targeting the treatment of Alzheimer's disease.

Authors:  Jocley Queiroz Araújo; Josélia Alencar Lima; Angelo da Cunha Pinto; Ricardo Bicca de Alencastro; Magaly Girão Albuquerque
Journal:  J Mol Model       Date:  2010-09-16       Impact factor: 1.810

8.  Molecular modeling of two-photon absorption and third-order nonlinearities of polymethine dyes for all-optical switching.

Authors:  Yuanzuo Li; Ying Shi; Maodu Chen; Yongqing Li; Runzhou Su; Meiyu Zhao; Fengcai Ma
Journal:  J Mol Model       Date:  2012-04-24       Impact factor: 1.810
  8 in total

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