JOURNAL OF SHANDONG UNIVERSITY(NATURAL SCIENCE) ›› 2016, Vol. 51 ›› Issue (7): 126-130.doi: 10.6040/j.issn.1671-9352.0.2016.188

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Salt-tolerant mechanism of alcohol ether carboxylate investigated by molecular dynamics simulation

  

  1. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, Shandong, China
  • Received:2016-04-28 Online:2016-07-20 Published:2016-07-27

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Abstract: The aggregation behavior in solution of the surfactants, sodium dichloroisocyanurate(SDC)and dodecyl alcohol polyoxyethylene ether carboxylate(C12E3C)were investigated by unit-atoms molecular dynamic simulation. Interactions between the surfactants and Na+, Ca2+ were analyzed, and the salt-tolerant mechanism of srufacants on molecular level were explained. Salt-bridging structure, which reduced the electrostatic interaction of the surfactant micelles, thus led to the closer combination of the micelle, between Ca2+ and nearest neighbor headgroup pair in salt solution was observed. Ca2+ changed the structure of hydration layers around the headgroup of surfactant. The potential of mean force(PMF)showed that the energy barriers between the headgroup and Ca2+ and Na+ in the C12E3C system were higher than those in the SDC system, which indicated that SDC binds the ions more easily than C12E3C, and the ions have strong influences on SDC system.

Key words: alkyl carboxylic acid salt, molecular dynamic simulation, alcohol ether carboxylate

CLC Number: 

  • O641.3
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