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Monte Carlo simulation for the micellar behavior of amphiphilic comb-like copolymers

Monte Carlo simulation for the micellar behavior of amphiphilic comb-like copolymers
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摘要 Micellar behaviors in 2D and 3D lattice models for amphiphilic comb-like copolymers in water phase and in water/oil mixtures were simulated. A dynamical algorithm together with chain reptation movements was used in the simulation. Three-dimension displaying program was programmed and free energy was estimated by Monte Carlo technique. The results demonstrate that reduced interaction energy influences morphological structures of micelle and emulsion systems greatly; 3D simulation showing can display more direct images of morphological structures; the amphiphilic comb-like polymers with a hydrophobic main chain and hydrophilic side chains have lower energy in water than in oil. Micellar behaviors in 2D and 3D lattice models for amphiphilic comb-like copolymers in water phase and in water/oil mixtures were simulated. A dynamical algorithm together with chain reptation movements was used in the simulation. Three-dimension displaying program was pro-grammed and free energy was estimated by Monte Carlo technigue. The results demonstrate that reduced interaction energy influences morphological structures of micelle and emulsion stems greatly; 3D simulation showing can display more direct images of morphological structures; the amphiphilic comb-like polymers with a hydrophobic main chain and hydrophilic side chains have lower energy in water than in oil.
出处 《Science China Chemistry》 SCIE EI CAS 2000年第4期366-374,共9页 中国科学(化学英文版)
关键词 MONTE Carlo method AMPHIPHILE emulsion. Monte Carlo method amphiphile emulsion
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参考文献5

  • 1Lu Jianming,Yang Yuliang.A Monte Carlo simulation for the phase seperations of the systems with AB block copolymers and AB polymer blends, Science in China (in Chinese), Ser[].A.1992
  • 2Lu Jianming,Yang Yuliang.A Monte Carlo simulation of chain dynamics for multi-chain systems in high concentration-Bond length fluctuation model and cavity diffusion method, Science in China (in Chinese), Ser[].A.1991
  • 3Winsor,P A.Interpretation of published X-ray measurements on detergent solutions on the basis of an intermicellar equilibrium, J[].The Journal of Physical Chemistry.1952
  • 4Larson,R. G.Monte Carlo lattice simulation of amphiphilic systems in two and three dimensions, J[].The Journal of Chemical Physics.1988
  • 5Larson,R. G.Monte Carlo simulation of model amphiphile-oil-water systems, J[].The Journal of Chemical Physics.1985

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