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标题:Molecular dynamics simulation for interaction of PESA and acrylic copolymers with calcite crystal surfaces
时间:2019-01-12 03:09:18
DOI:10.1016/j.desal.2012.01.019
作者:SHI;WenYan;CHENG DING;YAN;JinLong
出版源: 《Desalination》 ,2012 ,291 (14) :8-14
摘要: The interactions between four scale inhibitors, namely, polyepoxysuccinic acid (PESA), acrylic acid–maleic acid copolymer[P(AA-co-MA)], acrylic acid–hydroxypropyl acrylate copolymer[P(AA-co-HPA)], acrylic acid–methyl acrylate copolymers[P(AA-co -MAE)] and (104), (11¯0)surfaces of calcite crystal are simulated using a molecular dynamics (MD) method. The ...
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目录:
  • Molecular dynamics simulation for interaction of PESA and acrylic copolymers with calcite crystal surfaces
    • 1. Introduction
    • 2. Experimental
      • 2.1. Materials
      • 2.2. Static anti-scaling method
      • 2.3. Molecular dynamics simulation method
        • 2.3.1. Simulation force field
        • 2.3.2. Model construction
    • 3. Results and discussions
      • 3.1. Equilibrium criteria of interaction between polymers and calcite crystal
      • 3.2. Binding energy of polymers adsorbed on calcite crystal surfaces
      • 3.3. Deformation of PESA and the acrylic copolymers adsorbed onto calcite crystal surfaces
      • 3.4. Pair correlation functions of the supramolecular systems
      • 3.5. Effect of temperature on the binding energies between the four polymers and calcite crystal
      • 3.6. Modeling results validation
    • 4. Conclusions
    • Acknowledgments
    • References

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