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1.
《高分子科学》2024,42(11):1668-1678
The self-consistent field theory(SCFT)was employed to numerically study the interaction and interpenetration between two oppos-ing weak polyelectrolyte(PE)brushes formed by grafting weak PE chains onto the surfaces of two long and parallel columns with rectangular-shaped cross-section immersed in a salty aqueous solution.The dependences of the brush heights and the average degree of ionization on vari-ous system parameters were also investigated.When the brush separation is relatively large compared with the unperturbed brush height,the degree of interpenetration between the two opposing PE brushes was found to increase with increasing grafting density and bulk degree of ion-ization.The degree of interpenetration also increases with the bulk salt concentration in the osmotic brush regime.Numerical results further re-vealed that,at a brush separation comparable to the unperturbed brush height,the degree of interpenetration does not increase further with in-creasing bulk degree of ionization,bulk salt concentration in the osmotic regime and grafting density.The saturation of the degree of interpene-tration with these system parameters indicates that the grafted PE chains in the gap between the two columns retract and tilt in order to reduce the unfavorable electrostatic and steric repulsions between the two opposing PE brushes.Based on salt ion concentrations at the midpoint be-tween the two opposing brushes,a quantitative criterion in terms of the unperturbed brush height and Debye screening length was established to determine the threshold value of the brush separation beyond which they are truly independent from each other. 相似文献
2.
建立了用于模拟双峰聚合物分子刷相结构的自洽场理论. 模拟结果表明, 良溶剂条件能够促使双峰聚合物分子刷裂分为内外两个亚分子层, 其中短链居于内分子层, 而长链伸展到外分子层. 体系溶解性的加强不仅使聚合物的密度分布逐渐趋近强分凝理论的解析结果, 而且加大了分子链的伸展和链段的局部取向程度. 分子链接枝密度的增加能够促使分子刷的层化, 并且在良溶剂区域, 不同接枝密度的分子链密度分布可以回归到同一条主线. 在良溶剂条件下, 长链的聚合度对短链的密度分布影响不大, 但能够导致长链向外分子层扩展. 相似文献
3.
采用连续自洽场理论分析了毛细管中发生凝胶化之前的聚合物溶液浓度分布的影响因素及其规律. 结果表明, 体系尺寸有限时, 改变聚合物链段、溶剂与壁面的相互作用参数之差, 聚合物溶液浓度分布会发生贫化/吸附转变; 临界作用参数与聚合物链长的倒数呈线性关系, 且拟合常数与体系尺寸、聚合物溶液平均体积分数有关; 聚合物分子量分布为多分散时, 分子量较低的组分更容易接近容器壁面, 分子量较大的组分则相反. 总之, 增加聚合物溶液浓度、链长, 选择优良溶剂, 减小体系尺寸等都会使浓度分布更加均匀. 相似文献
4.
应用标度理论研究了外加的高价反离子对柱状聚电解质刷的影响.以外加盐浓度的不同,在单价盐情况下,强和弱聚电解质刷分别有2个和3个标度区域,而在高价盐情况下,柱状聚电解质刷的行为可分为4个区域.第一个区域,盐浓度很低,刷的行为不依赖于外加盐浓度.第二个区域,外加盐浓度对刷的行为开始有影响,刷的厚度随外加盐浓度增大而减小.第三个区域,强聚电解质刷厚度不依赖于外加盐浓度,而弱聚电解质刷厚度反而随外加盐浓度增大而升高.第四个区域,聚电解质刷厚度随外加盐浓度升高而降低,行为类似单价盐情形下的盐刷.这些区域都是链熵弹性与小离子渗透压平衡造成的,与单价和高价反离子在刷内的交换密切相关.新发现的区域尚待实验和计算机模拟的验证. 相似文献
5.
Self assemblies of ABC triblock copolymer thin films on a densely brush-coated substrate were investigated by using the self-consistent field theory.The middle block B and the coated polymer form one phase and the alternating phase A and phase C occur when the film is very thin either for the neutral or selective hard surface(which is opposite to the brushcoated substrate).The lamellar phase is stable on the hard surface when it is neutral and interestingly,the short block tends to stay on this hard surf... 相似文献
6.
《International Journal of Polymer Analysis and Characterization》2012,17(1):57-64
Abstract We studied a simplified model of a polymer brush. It consisted of linear chains, which were restricted to a simple cubic lattice. Chain macromolecules consisted of a sequence of two different kinds of segments were arranged in a specific sequence. The chains were grafted to an impenetrable surface, i.e., they were terminally attached to the surface with one end. The number of chains was varied from low to high grafting density. The model system was studied at different solvent qualities from good to poor solvent. The properties of this model system were studied by means of Monte Carlo simulation. The sampling Metropolis-type algorithm was based on local changes of chain's conformations. The structure of the brush film was analyzed and the roughness of the surface was determined. The distribution of both types of segments was given for different grafting densities. 相似文献
7.
应用自洽场理论（SCFT）研究了受限于球内的高分子溶液的结构,重点关注高分子链在受限壁附近的行为.根据自洽场理论数值计算结果,讨论了球半径、高分子与球限制壁的相互作用、高分子平均浓度等因素对球内高分子浓度分布的影响.从高分子浓度分布和吸附/排空层厚度可以发现,在一定的条件下,受限的高分子在受限壁上会发生吸附/排空转变.吸附/排空转变与受限球大小、高分子链长和平均浓度,以及高分子链与受限壁之间相互作用都有关系.理论预测发生吸附/排空转变时的高分子与球限制壁的临界相互作用参数与链长的倒数成线性关系,且斜率与球半径有关.限制球越小,要发生吸附/排空转变,需要高分子与球之间有更大的临界吸引能. 相似文献
8.
The adsorption of weak polybase on oppositely charged planar surfaces has been investigated numerically by using the self-consistent field theory (SCFT). Particular attention was paid to the interplay of monomer-surface electrostatic and non-electrostatic interactions in the adsorption behaviors of weak polybase. In this study, the strength of monomer-surface non-electrostatic interactions was set to be no more than the thermal energy k B T. It was found from the numerical study that in the regime of low surface charge density of the substrate and low pH or high bulk degree of ionization, both the screening-enhanced and screening-reduced salt effects emerge. On the contrary, in the opposite regime, only the screening-reduced salt effect was observed. Moreover, the overall charge neutrality inside the adsorption layer was analyzed. The underlying mechanism governing the adsorption behaviors of weak polybase on oppositely charged surfaces was elucidated. 相似文献
9.
建立了适用于α,ω支化共聚物的自洽场理论. 通过数值求解自洽场方程, 模拟了H型、π型α,ω支化共聚物的自组织形态, 模拟结果与实验相一致. 研究了杂臂型α,ω支化共聚物的各种自组织形态及相分离程度与支链体积分率的关系, 讨论了支化点在微相间的密度分布. 相似文献
10.
《高分子科学》2024,42(9):1321-1332
We investigate the solution self-assembly of a mixture of positively charged homopolymers and AB diblock copolymers,in which the A blocks are negatively charged,and the B blocks are neutral.The electrostatic complexation between oppositely charged polymers drives the for-mation of many ordered phases.The microstructures and phase diagrams are calculated using self-consistent field theory(SCFT)based on an ion-pair model with an equilibrium constant K to characterize the strength of binding between positively and negatively charged monomers.The ef-fects of the charge ratio,representing the ratio of charges from the homopolymer over all charges from polymers in the system,on the ordered structure are systematically studied,both for hydrophobic and hydrophilic A blocks.The charge ratio plays an important role in determining the phase boundaries in the phase diagram of salt concentration versus polymer concentration.We also provide information about the varying ten-dency of the domain spacing and core size of the spherical phase when the charge ratio is changed,and the results are in good agreement with experiments.These studies provide a deep understanding of the self-assembled microstructures of oppositely charged diblock copolymer-homopolymer systems. 相似文献
11.
表面场诱导线性三嵌段共聚物薄膜的微结构及其转变规律 总被引：1，自引：0，他引：1
采用实空间自洽场理论研究了ABC对称线性三嵌段共聚物薄膜的自组装结构及其转变规律.选取具有特定聚合物参数的对称线性三嵌段共聚物,对无修饰条纹和有修饰条纹的两类薄膜受限表面情况,通过调节其薄膜表面场强度和薄膜厚度,获得了一系列新颖的聚合物薄膜微结构.研究结果表明,在无修饰条纹的单一薄膜受限情况下,共聚物趋向于形成规整有序的层状或穿孔层状结构;而在有条纹修饰情况下,共聚物在相应的条纹修饰区域下发生微相分离并趋于形成水平柱状结构. 相似文献
12.
应用实空间的自洽平均场理论研究了线性ABC三嵌段共聚物在均聚物C中的自组装. 模拟结果表明, 共聚物在均聚物中形成的分散相主要为核壳结构. 通过降低A与C之间的相互作用, 可以使核壳结构的成核嵌段发生从嵌段A向嵌段B的转变, 并且在转变过程中观察到了多种过渡结构, 包括带有凸起表面的盘状结构和柱状结构以及相互缠绕的柱状结构. 另外, 降低嵌段共聚物中A嵌段在共混体系中的含量有利于形成以B为核的核壳结构. 相似文献
13.
Hybrid nanostructures possess a great potential for application in advanced nanotechnologies due to the anisotropic properties from different nanophases. Our previous work demonstrated that a linear A1B1A2B2 tetrablock copolymer of symmetric overall volume fraction can self-assemble into a hybrid lamella-sphere(LS) structure by tuning the relative length of the two A-blocks through self-consistent field theory(SCFT), where the spherical and the lamella... 相似文献
14.
The self-assembly of linear ABC triblock copolymers under cylindrical confinements is investigated in two-dimensional space using the real-space self-consistent field theory. The effects of confinement degrees and preferential strengths on the triblock copolymer phase behaviors with special polymer parameters are first considered. On one hand, different confinement degrees cause different phase behaviors in nanopores with the neutral surfaces. Moreover, the strongly preferential surface fields can surpass the confinement degrees and volume fractions in determing the confined phase behaviors. On the other hand, in contrast, confined morphologies are more sensitive to the variations in the A-preferential surface field strength. Subsequently, the incompatibility degrees between different blocks are systematically varied under cylindrical nanopore confinements. Under cylindrical nanopore confinements, the morphologies are very sensitive to the variations in the incompatibility degrees. Meanwhile, nanopore confinements can affect order-disorder and order-order transition points in the bulk. The corresponding free, internal, and entropic energies as well as the order parameters are also quantificationally examined to deeply investigate the confined phase mechanisms, and a number of morphological transitions are confirmed to be of first-order. These findings may guide the design of novel nanostructures based on triblock copolymers by introducing confinements. 相似文献
15.
采用实空间求解的自洽场理论,研究了两亲性二嵌段共聚物(AB)/均聚物(C)超分子体系在溶液中的自组装行为,其中B疏水嵌段的自由末端与C均聚物的一个末端形成可逆的非共价键.在稀溶液中,AB/C超分子聚合物体系通过自组装形成了一系列不同形貌的胶束,如核-壳-冠的三层胶束和蠕虫状胶束等.研究发现,胶束形貌受到非共价键强度和初始配比的影响.随着非共价键强度的增加,超分子ABC三嵌段共聚物的含量相应地增加,而胶束形貌由三层结构向蠕虫状结构转变.此外,初始配比的改变也会引起胶束形貌的极大改变. 相似文献
16.
The self-consistent field theory has been employed to numerically study the response of bi-disperse flexible polyelectrolyte (PE) brushes grafted on an electrode to electric fields generated by opposite surface charges on the PE-grafted electrode and a second parallel electrode. The numerical study reveals that, under a positive external electric field, the shorter and negatively charged PE chains are more responsive than the longer PE chains in terms of the relative changes in their respective brush heights. Whereas under a negative external electric field, the opposite was observed. The total electric force on the grafted PE chains was calculated and it was found that, under a positive external electric field, the magnitude of the total electric force acting on one shorter PE chain is larger than that on one longer PE chain, or vice versa. The underlying mechanism was unraveled through analyzing the total electric field across the two oppositely charged electrodes. 相似文献
17.
The structure of a thin film of symmetric ABA triblock copolymer melts in an external in-plane DC or AC electric field is studied theoretically. The situation is considered when the triblock copolymer forms a hexagonal morphology of standing cylinders in bulk in the absence of an external field. Self-consistent field theory calculations are carried out to determine the most thermodynamically favorable thin film structure among the cylindrical phases perpendicular and parallel to the substrate and the lamellar phase perpendicular to the substrate. The results are presented as phase diagrams with the film thickness and electric field energy on the axes and as distributions of the local composition, which serve as an order parameter in the system. It is confirmed that electric fields only weakly affect the spinodal curves of block copolymers but they can reorient or markedly modify microphase-separated morphologies in those systems. Such restructuring is consistent with a considerable modulation of the free surface of a copolymer film and it can lead to the coexistence of different phases that appear in the film areas with different local thicknesses. 相似文献
18.
Co-assembly of ABC linear triblock copolymer/nanoparticle into bump-surface multicompartment hybrids in selective solvent was studied through self-consistent field theory (SCFT) simulation. Results from three-dimensional SCFT simulation showed that the hybrid morphology depended on the length and number of grafted chains, whereas the number and shape of bumps relied on nanoparticle size. Moreover, the simulation results showed that the length and number of grafted chains had equivalent effect on hybrid morphology. Calculated results indicated that entropy was a more important factor than enthalpy in the co-assembly. 相似文献
19.
Self-consistent field theory (SCFT),as a state-of-the-art technique for studying the self-assembly of block copolymers,is attracting continuous efforts to improve its accuracy and efficiency.Here we present a fourth-order exponential time differencing Runge-Kutta algorithm (ETDRK4) to solve the modified diffusion equation (MDE) which is the most time-consuming part of a SCFT calculation.By making a careful comparison with currently most efficient and popular algorithms,we demonstrate that the ETDRK4 algorithm significantly reduces the number of chain contour steps in solving the MDE,resulting in a boost of the overall computation efficiency,while it shares the same spatial accuracy with other algorithms.In addition,to demonstrate the power of our ETDRK4 algorithm,we apply it to compute the phase boundaries of the bicontinuous gyroid phase in the strong segregation regime and to verify the existence of the triple point of the O70 phase,the lamellar phase and the cylindrical phase. 相似文献
20.
ZHANGHao-li DavidG.Bucknall 《高等学校化学研究》2004,20(4):511-515
The thermal induced topography change in a model system consisting of a polymer film on a Si substrate capped by a thin metal layer has been studied by using AFM. Regular lateral patterns over large areas were observed on the surface when the system was heated to a sufficiently high temperature. 2D-FFT analysis to the AFM images indicates that the patterns are isotropic and have well defined periodicities. The periodicities of the characteristic patterns are found to depend strongly on the annealing temperature. The study of the ki-netics of the formation reveals that such a topography forms almost instantaneously once the critical tempera-ture is reached. It is suggested that this wave-like surface morphology is driven by the thermal expansion co-efficient mismatch of the different layers. This method for generating regular wave-like patterns could be used as a general method for patterning various organic materials into micro/nanostructures. 相似文献