Summary: Using bond length fluctuation and cavity diffusion algorithm, the morphologies of diblock copolymer/homopolymer blend films, AB/C and AB/A, confined between two hard walls are studied via Monte Carlo (MC) simulation on a cubic lattice. For the AB/C film, the C homopolymer is supposed to be more compatible with the A block than with the B block, while A and B are mutually incompatible. Effects of the composition of the diblock copolymer/homopolymer mixture, the symmetry of the diblock copolymer chain, the film thickness and the selective wall field on morphologies are studied in detail. Furthermore, the simulated results are compared with that of corresponding ABA and ABC triblock copolymer thin films. Comparisons with experiments and SCF theory also show good agreement. The results indicate that both the AB/C and AB/A can be used to prepare porous AB diblock copolymer membranes, the size of the pore channel can be controlled by the volume fraction of homopolymer C or homopolymer A.
Summary: The morphologies and conformations of triblock copolymer (ABA and ABC) thin films confined between two identical walls were investigated by Monte Carlo simulation using bond length fluctuation and cavity diffusion algorithm on cubic lattice. Effects of the wall‐block interactions, copolymer chain composition and film thickness on morphologies, as well as on the fraction of chain “bridge” conformation fbridge are presented in detail. In ABA thin film, column, parallel, perforated and perpendicular lamellas were discriminated, furthermore, the transition of morphology and the variation of fbridge of ABA film along with the increase of thickness were revealed. In ABC thin film, lamella especially perpendicular lamella morphologies are predominant in varying the wall‐block interactions and the thickness. The results are consistent with some theoretical predictions such as DDFT and simulations reported in literature.
Monte Carlo simulations based on a modified bond‐fluctuation and vacancy‐diffusion algorithm on a simple cubic lattice were employed to examine the morphology of thin films of the symmetric AmB2nAm triblock copolymer confined between two hard homogeneous parallel walls. The walls preferred either segment A or segment B. Parallel lamellae, parallel cylinders and perpendicular cylinders morphologies, dependent on the composition, film thickness and interaction energies, were identified in these simulations, in agreement with the experimental observations of several researchers. 相似文献
Summary: The behavior of symmetric AnB2nAn triblock copolymer films confined between two hard neutral walls was explored by Monte Carlo simulation. The thicknesses of the films were between ≈1Rg0 and ≈7Rg0, where Rg0 is the unperturbed radius of gyration in the bulk. The confinement leads to a lamellar structure normal to the wall and the order‐disorder transition (ODT) temperature was found to be a function of film thickness. When the film thickness (D) was less than a critical value, DC, which is between 3Rg0 and 4Rg0, the ODT temperature (T*ODT) reduced by chain length N (T*ODT/N) decreased with decreasing film thickness. However, T*ODT/N was nearly independent of the film thickness when it was greater than DC. In the case of strong confinement (D < DC), the B block shrinks along the direction perpendicular to the wall and stretches along the direction parallel to the wall with decreasing film thickness, and the volume occupied by the B block shrinks. Under weak confinement conditions (D > DC), the volume of the B block is nearly independent of film thickness. The conformations of the B block in the disordered state are quite different from those in the lamellae. If the film is thick enough, the volume of the B block approaches its value in the unperturbed state, regardless of the morphology. When temperature decreases, the B block stretches in the direction perpendicular to the A/B interface and shrinks in the other two directions. In addition, decreasing the temperature leads to the chains adopting two main extreme conformations, coiling or stretching as much as they can. The scaling behavior of the fraction of bridge chains vs. the temperature obtained in the weak segregation limit was different from that predicted in the strong segregation limit.
Schematic diagram of the X, Y and Z axis definition. 相似文献
The morphologies of triblock copolymer/homopolymer blend films, ABA/A and ABA/B,confined between two neutral hard walls were studied via Monte Carlo (MC) simulation on a simple cubic lattice. The effects of ψh (the volume fraction of homopolymer) and Mn/Mb (the molecular weight of homopolymer in relation to that of the corresponding blocks in the copolymer) on the morphologies were investigated in detail. 相似文献
Monte Carlo simulations were used to identify the microphase morphologies of ABA triblock copolymer melts confined in a cylindrical nanotube. The influences of the volume fraction of mid‐block B (fB), the radius of nanotube (R) and the asymmetry of ABA triblock copolymer chain were discussed in detail. When fB varies, a series of double‐continuous, three‐layer concentric cylinder barrel, porous net, double helixes and the new multiplex structures were observed under different conditions. In addition, the stacked disk, catenoid‐cylinder and multi‐layer concentric cylinder barrel structures occur in turns at changing R. The relation between circular lamellae period L and layer number Nlayer of concentric cylinder barrel with the increase of R was investigated to further explain the put‐off phenomenon of microphase transition of the multi‐layer concentric cylinder barrel structures. As for the increase of the asymmetry of ABA triblock copolymer chain, it was concluded that the short AI segments tend to site at the interface between rich A and B circular lamellae.
1. INTRODUCTION The extensive applications of block copolymer have been studied in detail due to their special molecular architecture and characteristic [1,2]. Recently, many studies including theoretical analysis and experimental techniques have addressed the polymer blend system of diblock copolymer/homopolymer [3~9]. An early investigation presented a quantitative analysis of homopolymer distributions in well-ordered copolymer microdomains through mixing polystyrene (PS) or poly methyl… 相似文献
Summary: We used the dissipative particle dynamics method to simulate the self‐assembly of symmetric triblock copolymers of the type ABA. Depending on the volume fraction of the end blocks fA, several mesophases including lamellar, perforated lamellar, gyroid, hexagonal cylinders and bcc spherical micelles were obtained. The order‐disorder transition (ODT) at fA = 0.5 was found to be about χN = 19.8. The ODT for the cylindrical mesophase at symmetrical points on the phase diagram had different values, indicating asymmetry in the phase diagram. We were also able to estimate the bridge fraction in the different mesophases. They range from about 0.44 for the lamellar mesophase to about 0.75 for the spherical micelles. Our simulation results are in good agreement with previously reported theoretical calculations and experimental observations.
The hexagonal cylinders generated with the A6B4A6 copolymer. 相似文献
Supramolecular copolymers can not only enrich the diversity of the polymer backbone but also exhibit certain special and improved properties compared with supramolecular homopolymers. However, the synthesis procedure of supramolecular copolymers is relatively complicated and time‐consuming. Herein, a simple transformation from an AB2‐based supramolecular hyperbranched homopolymer to an AB2+CD2‐based supramolecular hyperbranched alternating copolymer by the “competitive self‐sorting” strategy is reported. After adding CD2 monomer, which bears a competitive neutral guest moiety ( TAPN ) and two receptive benzo‐21‐crown‐7 host moieties ( B21C7 ), to the as‐prepared AB2‐type supramolecular hyperbranched homopolymer constructed by the self‐assembly of dialkylammonium salt ( DAAS , A group)‐functionalized pillar[5]arene ( MeP5 , B groups) monomers, the initial homopolymer structure is disrupted and then reassemble into a new supramolecular hyperbranched alternating copolymer based on the competitive self‐sorting interaction between MeP5 ‐ TAPN and B21C7 ‐ DAAS . This study supplies a convenient approach to directly transform supramolecular homopolymers into supramolecular copolymers.
The morphology transition of polystyrene‐block‐poly(butadiene)‐block‐poly(2‐vinylpyridine) (SBV) triblock thin film induced in benzene vapor showing weak selectivity for PS is investigated. The order‐order transitions (OOT) in the sequence of core‐shell cylinders (C), sphere in ‘diblock gyroid’ (sdG), sphere in lamella (sL) and sphere (S) are observed. The projection along (111) direction in Gyroid phase (sdG(111)) is found to epitaxially grow from C(001) in the film. Instead of sdG(111), sdG(110)0.1875 develops to the phase of sL. Consequently, the film experiences the transition sequence of sdG(111) → sdG(211) → sdG(110)0.25 → sdG(110)0.1875 between C and sL. The mechanism is analyzed from the total surface area of the blocks.
