The thermal properties of coarse-grained knotted copolymer rings fluctuating in a highly screening solution are investigated on a simple cubic lattice using the Wang-Landau Monte Carlo algorithm. The rings contain two kinds of monomers A and B with opposite charges that are subjected to short-range interactions. In view of possible applications in medicine and the construction of intelligent materials, it is shown that the behavior of copolymer rings can be tuned by changing both their monomer configuration and topology. We find several phase transitions depending on the monomer distribution. They include the expansion and collapse of the knotted polymer as well as rearrangements leading to metastable states. The temperatures at which these phase transitions are occurring and other features can be tuned by changing the topology of the system. The processes underlying the observed transitions are identified. In knots formed by diblock copolymers, two different classes of behaviors are detected depending on whether there is an excess of monomers of one kind or not. Moreover, we find that the most stable compact states are formed by copolymers in which units of two A monomers are alternated by units of two B monomers. Remarkably, these compact states are in a lamellar phase. The transition from the lamellar to the expanded state produces in the specific heat capacity a narrow and high peak that is centered at temperatures that are much higher than those of the peaks observed in all other monomer distributions.

Thermal properties of knotted block copolymer rings with charged monomers subjected to short-range interactions / Taklimi, Neda Abbasi; Ferrari, Franco; Piątek, Marcin Radosław; Tubiana, Luca. - In: PHYSICAL REVIEW. E. - ISSN 2470-0045. - 108:3(2023), p. 034503. [10.1103/PhysRevE.108.034503]

Thermal properties of knotted block copolymer rings with charged monomers subjected to short-range interactions

Tubiana, Luca
Ultimo
2023-01-01

Abstract

The thermal properties of coarse-grained knotted copolymer rings fluctuating in a highly screening solution are investigated on a simple cubic lattice using the Wang-Landau Monte Carlo algorithm. The rings contain two kinds of monomers A and B with opposite charges that are subjected to short-range interactions. In view of possible applications in medicine and the construction of intelligent materials, it is shown that the behavior of copolymer rings can be tuned by changing both their monomer configuration and topology. We find several phase transitions depending on the monomer distribution. They include the expansion and collapse of the knotted polymer as well as rearrangements leading to metastable states. The temperatures at which these phase transitions are occurring and other features can be tuned by changing the topology of the system. The processes underlying the observed transitions are identified. In knots formed by diblock copolymers, two different classes of behaviors are detected depending on whether there is an excess of monomers of one kind or not. Moreover, we find that the most stable compact states are formed by copolymers in which units of two A monomers are alternated by units of two B monomers. Remarkably, these compact states are in a lamellar phase. The transition from the lamellar to the expanded state produces in the specific heat capacity a narrow and high peak that is centered at temperatures that are much higher than those of the peaks observed in all other monomer distributions.
2023
3
Taklimi, Neda Abbasi; Ferrari, Franco; Piątek, Marcin Radosław; Tubiana, Luca
Thermal properties of knotted block copolymer rings with charged monomers subjected to short-range interactions / Taklimi, Neda Abbasi; Ferrari, Franco; Piątek, Marcin Radosław; Tubiana, Luca. - In: PHYSICAL REVIEW. E. - ISSN 2470-0045. - 108:3(2023), p. 034503. [10.1103/PhysRevE.108.034503]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11572/401754
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