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Coil-globule transition for regular, random, and specially designed copolymers: Monte Carlo simulation and
J M P van den Oever1, F A M Leermakers, G J Fleer
1Laboratory of Physical Chemistry and Colloid Science, Wageningen University, Dreijenplein 6, 6703 HB Wageningen, The Netherlands.
Summary
Proteinlike copolymer sequences are more stable and exhibit a molten globule state compared to random sequences. Lattice Monte Carlo (MC) simulations and self-consistent-field (SCF) methods complement each other in studying coil-globule transitions.
Area of Science:
- Polymer physics
- Computational chemistry
Background:
- Understanding polymer chain behavior is crucial in materials science.
- The coil-globule transition is a fundamental phenomenon in polymer physics.
Purpose of the Study:
- To investigate the coil-globule transition in A-B copolymer chains.
- To analyze the impact of different monomer sequences (regular, random, proteinlike) on transition temperature and stability.
Main Methods:
- Lattice Monte Carlo (MC) simulations utilizing the bond fluctuation algorithm.
- Numerical self-consistent-field (SCF) method.
Main Results:
- Proteinlike copolymer sequences demonstrate higher stability than random sequences.
- A molten globule regime exists between the ground state and transition temperatures for random, proteinlike, and some regular copolymers.
- Transition temperature increases with block size in regular block copolymers.
Conclusions:
- Both MC simulations and SCF methods provide complementary insights into copolymer behavior.
- Sequence design significantly influences the coil-globule transition and stability of A-B copolymers.