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Effect of sequence distribution of block copolymers on the interfacial properties of ternary mixtures: a dissipative particle dynamics simulation.

ABSTRACT: In this paper, the dissipative particle dynamics (DPD) simulations method is used to study the effect of sequence distribution of block copolymers on the interfacial properties between immiscible homopolymers. Five block copolymers with the same composition but different sequence lengths are utilized for simulation. The sequence distribution is varied from the alternating copolymer to the symmetric diblock copolymer. Our simulations show that the efficiency of the block copolymer in reducing the interfacial tension is highly dependent on both the degree of penetration of the copolymer chain into the homopolymer phase and the number of copolymers at the interface per area. The linear block copolymers AB with the sequence length of τ = 8 could both sufficiently extend into the homopolymer phases and exhibit a larger number of copolymers at the interface per area. Thereby the copolymer with the sequence length τ = 8 is more effective in reducing the interfacial tension compared to that of diblock copolymers and the alternating copolymers at the same concentration. This work offers useful tips for copolymer compatibilizer selection at the immiscible homopolymer mixture interfaces.

SUBMITTER: Liu D

PROVIDER: S-EPMC8979242 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature

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Effect of sequence distribution of block copolymers on the interfacial properties of ternary mixtures: a dissipative particle dynamics simulation.

Liu Dongmei D Lin Ye Y Bo Huifeng H Li Deyang D Gong Kai K Zhang Zhanxin Z Li Sijia S

RSC advances 20220124 5

In this paper, the dissipative particle dynamics (DPD) simulations method is used to study the effect of sequence distribution of block copolymers on the interfacial properties between immiscible homopolymers. Five block copolymers with the same composition but different sequence lengths are utilized for simulation. The sequence distribution is varied from the alternating copolymer to the symmetric diblock copolymer. Our simulations show that the efficiency of the block copolymer in reducing the ...[more]

PMID: 35425298

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Project description:Molecular dynamics simulations of mixtures of the ceramide nonhydroxy-sphingosine (NS), cholesterol, and a free fatty acid are performed to gain molecular-level understanding of the structure of the lipids found in the stratum corneum layer of skin. A new coarse-grained force field for cholesterol was developed using the multistate iterative Boltzmann inversion (MS-IBI) method. The coarse-grained cholesterol force field is compatible with previously developed coarse-grained force fields for ceramide NS, free fatty acids, and water and validated against atomistic simulations of these lipids using the CHARMM force field. Self-assembly simulations of multilayer structures using these coarse-grained force fields are performed, revealing that a large fraction of the ceramides adopt extended conformations, which cannot occur in the single bilayer in water structures typically studied using molecular simulation. Cholesterol fluidizes the membrane by promoting packing defects, and an increase in cholesterol content is found to reduce the bilayer thickness due to an increase in interdigitation of the C24 lipid tails, consistent with experimental observations. Using a reverse-mapping procedure, a self-assembled coarse-grained multilayer system is used to construct an equivalent structure with atomistic resolution. Simulations of this atomistic structure are found to closely agree with experimentally derived neutron scattering length density profiles. Significant interlayer hydrogen bonding is observed in the inner layers of the atomistic multilayer structure that are not found in the outer layers in contact with water or in equivalent bilayer structures. This work highlights the importance of simulating multilayer structures, as compared to the more commonly studied bilayer systems, to enable more appropriate comparisons with multilayer experimental membranes. These results also provide validation of the efficacy of the MS-IBI derived coarse-grained force fields and the framework for multiscale simulation.

Dataset Information

Effect of sequence distribution of block copolymers on the interfacial properties of ternary mixtures: a dissipative particle dynamics simulation.

Publications

Effect of sequence distribution of block copolymers on the interfacial properties of ternary mixtures: a dissipative particle dynamics simulation.

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