Do chain topology and polydispersity affect the two-stage heteropolymer coil-globule transition?
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arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866917943180263424 |
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| author | Singh, Thoudam Vilip Shagolsem, Lenin S. |
| author_facet | Singh, Thoudam Vilip Shagolsem, Lenin S. |
| contents | The thermodynamic behavior of collapse transition in a fully flexible coarse-grained model of energy polydisperse polymer (EPP), a statistical model of random heteropolymer, is investigated in an implicit solvent by means of molecular dynamics (MD) simulations. Each monomer has interaction energy, $\varepsilon_i$, randomly drawn from a Gaussian distribution, and is characterised by polydispersity index, $δ$ = standard deviation/mean, where the mean is fixed at $\langle \varepsilon \rangle$ = 2.5. Polymers of different chain topologies assume an expanded coil conformation at high temperature, and undergo a melting transition called a coil-globule transition when temperature is lowered. They collapse into molten globules. Further decrease in temperature results in a liquid-solid transition called a freezing transition, thus, creating crystallite structures at very low temperatures. The current study investigates the effect of chain topology and energy polydispersity in this regard from thermodynamic point of view. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_01192 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Do chain topology and polydispersity affect the two-stage heteropolymer coil-globule transition? Singh, Thoudam Vilip Shagolsem, Lenin S. Soft Condensed Matter The thermodynamic behavior of collapse transition in a fully flexible coarse-grained model of energy polydisperse polymer (EPP), a statistical model of random heteropolymer, is investigated in an implicit solvent by means of molecular dynamics (MD) simulations. Each monomer has interaction energy, $\varepsilon_i$, randomly drawn from a Gaussian distribution, and is characterised by polydispersity index, $δ$ = standard deviation/mean, where the mean is fixed at $\langle \varepsilon \rangle$ = 2.5. Polymers of different chain topologies assume an expanded coil conformation at high temperature, and undergo a melting transition called a coil-globule transition when temperature is lowered. They collapse into molten globules. Further decrease in temperature results in a liquid-solid transition called a freezing transition, thus, creating crystallite structures at very low temperatures. The current study investigates the effect of chain topology and energy polydispersity in this regard from thermodynamic point of view. |
| title | Do chain topology and polydispersity affect the two-stage heteropolymer coil-globule transition? |
| topic | Soft Condensed Matter |
| url | https://arxiv.org/abs/2503.01192 |