Design and synthesis of biodegradable antiscalant based on MD simulation of antiscale mechanism: A case of itaconic acid-epoxysuccinate copolymer

Computational Materials Science(2017)

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摘要
The scale inhibition efficiencies of [P(IA-co-ESA)] for calcium carbonate with different concentrations have been determined with the static scale-inhibiting method and were compared with that of commonly used scale inhibitors, such as amino trimethylene phosphonic acid (ATMP) and 2- phosphonobutane -1, 2, 4- tricarboxylic acid (PBTCA). The results indicate that the antiscale efficiencies of the three scale inhibitors increase with the increase of additives concentration. When the concentration is below 12mg·L−1, the ability to control calcium carbonate scale followed the order: PBTCA>ATMP>PIA-co-ESA. However, when the concentration exceeds 12mg·L−1, PIA-co-ESA copolymer demonstrates the best scale inhibition performance for calcium carbonate and the anti-scale efficiency reaches to 100% at 18mg·L−1. The scale inhibition efficiencies of PIA-co-ESA, ATMP and PBTCA attained a stationary value, when the dosage reached to 18mg·L−1, 4mg·L−1, 4mg·L−1, respectively.
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关键词
Poly(itaconic acid-co-epoxysuccinic acid) copolymer,Calcium carbonate,Scale inhibition mechanism,MD simulation,Free-radical polymerization
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