Tao Jiang

East China University of Science and Technology, Shanghai, Shanghai Shi, China

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Publications (13)61.45 Total impact

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    ABSTRACT: Self-assembly behavior of a mixture system containing rod-coil block copolymers and rigid homopolymers was investigated by using Brownian dynamics simulations. The morphologies of formed hierarchical self-assemblies were found to be dependent on the Lennard-Jones (LJ) interaction ε RR between rod blocks, lengths of rod and coil blocks in copolymer, and mixture ratio of block copolymers to homopolymers. As the ε RR value decreases, the self-assembled structures of mixtures are transformed from an abacus-like structure to a helical structure, to a plain fiber, and finally are broken into unimers. The order parameter of rod blocks was calculated to confirm the structure transition. Through varying the length of rod and coil blocks, the regions of thermodynamic stability of abacus, helix, plain fiber, and unimers were mapped. Moreover, it was discovered that two levels of rod block ordering exist in the helices. The block copolymers are helically wrapped on the homopolymer bundles to form helical string, while the rod blocks are twistingly packed inside the string. In addition, the simulation results are in good agreement with experimental observations. The present work reveals the mechanism behind the formation of helical (experimentally super-helical) structures and may provide useful information for design and preparation of the complex structures.
    Scientific Reports 05/2015; 5:10137. DOI:10.1038/srep10137 · 5.58 Impact Factor
  • Xu Zhang · Liquan Wang · Liangshun Zhang · Jiaping Lin · Tao Jiang ·
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    ABSTRACT: Hierarchical microstructures self-assembled from A(BC)n multiblock copolymers confined between two solid surfaces were explored by dissipative particle dynamics simulations. The strategy using confinement allows us to generate hierarchical microstructures with various number and different orientation of small-length-scale lamellae. Except for the hierarchical lamellar microstructures with parallel or perpendicular arrangements of small-length-scale lamellae, the coexistence of two different hierarchical lamellae was also discovered by varying the film thickness. The dynamics of hierarchical microstructure formation was further examined. It was found that the formation of the hierarchical microstructures exhibits a step-wise manner where the formation of small-length-scale structures lags behind that of large-length-scale structures. The present work could provide guidance for controllable manufacture of hierarchical microstructures.
    Langmuir 02/2015; 31(8). DOI:10.1021/la503985u · 4.46 Impact Factor
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    ABSTRACT: The microphase separation of side chain liquid crystalline (SCLC) block copolymers was studied using dissipative particle dynamics (DPD) simulations. The block copolymer monomer consists of flexible A segments and flexible B segments grafted by rigid C side chains, where the A, B and C blocks are incompatible with each other. The phase structures of the SCLC copolymers were found to be controlled by A and C block lengths and the graft number. Various mesophases, such as spheres, cylinders, gyroids, and lamellae, were obtained. Phase stability regions in the space of C block length and A block length (or graft number and A block length) were constructed. The packing ordering of C side chains was also studied, and discovered to increase as the temperature decreases or the rigid C side chains increase. In addition, the results of the SCLC copolymers were compared with those of flexible copolymers and available experimental observations. The simulation results in the present work provide useful information for future investigations on SCLC copolymers.
    RSC Advances 01/2015; 5(2):1514-1521. DOI:10.1039/C4RA11585F · 3.84 Impact Factor
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    ABSTRACT: A dual-drug-loaded micelle is designed and constructed from a mixture of poly(propylene oxide)-b-poly(γ-benzyl-l-glutamate)-b-poly(ethylene glycol) (PPO-b-PBLG-b-PEG) triblock terpolymers and two model drugs, doxorubicin (DOX) and naproxen (Nap). In the micelles, the DOX is chemically linked to the PBLG backbones through an acid-cleavable hydrazone bond, whereas the Nap is physically encapsulated in the cores. The drug loading and releasing behaviors of the dual-drug-loaded micelles as well as single drug-loaded micelles (DOX-conjugated or Nap-loaded micelles) are studied. The structures of micelles are characterized by means of microscopies and dynamic light scattering, and further examined by dissipative particle dynamics (DPD) simulations. It is revealed that the micelles possess a core–shell–corona structure in which the PPO/Nap, PBLG/DOX, and PEG aggregate to form the core, shell, and corona, respectively. In vitro studies reveal that the release of DOX and Nap is pH- and thermosensitive. Such drug releasing behaviors are also examined by DPD simulations, and more information regarding the mechanism is obtained. In addition, the bio-related properties such as cellular uptake of the micelles and biocompatibility of the deliveries are evaluated. The results show that the dual-drug-loaded micelles are biocompatible at normal physiological conditions and retain the anti-cancer efficiency.
    Advanced Healthcare Materials 09/2014; 3(9). DOI:10.1002/adhm.201300638 · 5.80 Impact Factor
  • Source
    Tao Jiang · Liquan Wang · Jiaping Lin ·
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    ABSTRACT: Mechanical properties of nanoparticle-tethering polymer systems were investigated by molecular dynamics simulations. The stress–strain behavior of nanoparticle-tethering polymers as a function of interaction strength and architecture parameters (polymer length and particle size) was examined. As the interaction strength between nanoparticles and polymers increases, the stress increases. The effects of architecture parameters on the stress are relatively complicated. With decreasing polymer length or increasing particle size, the stress increases at smaller strain, while at larger strain, the stress first increases and then decreases. The tensional moduli were also found to be dependent on the interaction strength and architecture parameters. The nanoparticle-tethering polymers exhibit enhanced mechanical properties relative to neat polymers and nanoparticle/polymer blends. It was found that the bond orientation, bond stretching, and nonbonding interaction play important roles in governing the mechanical properties of the nanoparticle-tethering polymer systems. The simulation results were finally compared with available experimental observations, and an agreement was obtained. The results gained through these simulations may provide useful guidance for designing high-performance hybrid materials.
    RSC Advances 08/2014; 4(67). DOI:10.1039/C4RA04310C · 3.84 Impact Factor
  • Xu Zhang · Liquan Wang · Tao Jiang · Jiaping Lin ·
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    ABSTRACT: Phase behaviors of supramolecular graft copolymers with reversible bonding interactions were examined by the random-phase approximation and real-space implemented self-consistent field theory. The studied supramolecular graft copolymers consist of two different types of mutually incompatible yet reactive homopolymers, where one homopolymer (backbone) possesses multifunctional groups that allow second homopolymers (grafts) to be placed on. The calculations carried out show that the bonding strength exerts a pronounced effect on the phase behaviors of supramolecular graft copolymers. The length ratio of backbone to graft and the positions of functional groups along the backbone are also of importance to determine the phase behaviors. Phase diagrams were constructed at high bonding strength to illustrate this architectural dependence. It was found that the excess unbounded homopolymers swell the phase domains and shift the phase boundaries. The results were finally compared with the available experimental observations, and a well agreement is shown. The present work could, in principle, provide a general understanding of the phase behaviors of supramolecular graft copolymers with reversible bonding.
    The Journal of Chemical Physics 11/2013; 139(18):184901. DOI:10.1063/1.4828941 · 2.95 Impact Factor
  • Liquan Wang · Tao Jiang · Jiaping Lin ·
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    ABSTRACT: We employ self-consistent field theory and dissipative particle dynamics simulation to investigate self-assembly of graft copolymers in a backbone-selective solvent. It is found that the graft copolymers are capable of forming hierarchical vesicles such as multilamellar vesicles and large-compound vesicles in dilute solution. The self-consistent field calculations demonstrate that the formed hierarchical vesicles are thermodynamically stable, due to the nature of the graft copolymers. In addition, the dissipative particle dynamics simulations reveal that the pathway of the spontaneous vesicle formation in an initially homogeneous dilute solution is hierarchical. Unilamellar vesicles are first formed along the “standard” pathway, then gradually coalesced to compound or multilamellar sub-vesicles, and finally organized into large-compound or multilamellar vesicles. The results demonstrate the possibility of using two-component copolymers to generate stable aggregates with complex structures, and suggest a versatile and promising route to obtain the advanced nanostructured materials.
    RSC Advances 11/2013; 3(42):19481. DOI:10.1039/c3ra43355b · 3.84 Impact Factor
  • Tao Jiang · Liquan Wang · Jiaping Lin ·
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    ABSTRACT: In present work, we designed a multicompartment gel by taking advantages of ABC graft copolymer with solvophilic A backbone and solvophobic B, C grafts. The mechanical properties of such designed gels were investigated by a combination of dissipative particle dynamics simulation and nonequilibrium deformation technique. The extensional moduli of multicompartment gels were found to be dependent on polymer concentration and architecture parameters of graft copolymers (the sequence of graft arms and the position of graft points). The graft copolymer solutions undergo a sol-gel transition as the polymer concentration increases. This leads to an abrupt increase in extensional modulus. The studies also revealed that the multicompartment gels of graft copolymers exhibit higher extensional moduli than non-multicompartment gels of graft copolymers and triblock copolymer gels. The position of graft points plays another important role in determining the extensional moduli of the multicompartment gels. The effects of graft positions on gel modulus were found to be associated with the bridging fraction of graft copolymer chains. The results gained through the present work may provide useful guide for designing high-performance gels.
    Langmuir 09/2013; 29(39). DOI:10.1021/la403098p · 4.46 Impact Factor
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    ABSTRACT: As you like it: The synthesis of supramolecular hierarchical nanostructures with designed morphologies has been realized through computer-simulation-guided multicomponent assembly of polypeptide-based block copolymers and homopolymers. By adjusting the attraction between hydrophobic polypeptide rods, as well as other parameters such as molar ratio of copolymers and the rigidity of polymers, a variety of morphologies were obtained.
    Angewandte Chemie International Edition 07/2013; 52(30). DOI:10.1002/anie.201210024 · 11.26 Impact Factor
  • Lili Chen · Tao Jiang · Jiaping Lin · Chunhua Cai ·
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    ABSTRACT: Self-assembly of mixture systems containing poly(acrylic acid)-g-poly(γ-benzyl-L-glutamate) graft copolymers (PAA-g-PBLG) and PBLG homopolymers in aqueous solution was investigated by both experiments and computer simulations. It was found that the aggregate morphologies, such as rods, curved rods, and toroids could be tuned by the homopolymer content. The toroidal micelles with uniform size were formed when the homopolymer content in the hybrid aggregates is higher. The effect of added water content on the toroid formation process was studied. Rods and curved rods were observed sequentially before the formation of toroids. We also performed dissipative particle dynamics (DPD) simulations to verify the structure transition and explore the formation mechanism of the toroidal aggregates. The DPD results are in good agreement with the experimental findings and provide additional information such as chain distribution in aggregates which is difficult to be gained through experiments. On the basis of the experimental and simulation results, the formation mechanism of the toroidal micelles was suggested.
    Langmuir 06/2013; 29(26). DOI:10.1021/la401553a · 4.46 Impact Factor
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    ABSTRACT: Self-assembly behavior of rod-coil-rod poly(γ-benzyl-L-glutamate)-b-poly(ethylene glycol)-b-poly(γ-benzyl-L-glutamate) (PBLG-b-PEG-b-PBLG) triblock copolymers with various PBLG block lengths in aqueous solution was investigated. The PBLG-b-PEG-b-PBLG triblock copolymers are able to self-assemble into vesicles when PBLG block length is relatively short. Meanwhile, the initial polymer concentration was found to have influence on the self-assembly. Giant vesicles can be observed when the initial concentration is high. Dissipative particle dynamics (DPD) simulations about the vesicles revealed that the rigid rod blocks could be aligned parallelly with each other to form the monolayer vesicles wall. When the PBLG block length in the PBLG-b-PEG-b-PBLG triblock copolymers increases, the aggregate morphologies were observed to transform from vesicles to spherical micelles. Based on the experimental and simulation results, we proposed a possible mechanism of the morphological transitions of the rod-coil-rod triblock copolymer aggregates.
    Polymer 01/2013; 55(2). DOI:10.1016/j.polymer.2013.12.016 · 3.56 Impact Factor
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    ABSTRACT: The self-assembly behavior of ABA coil-rod-coil triblock copolymers in a selective solvent was studied by a Brownian molecular dynamics simulation method. It was found that the rod midblock plays an important role in the self-assembly of the copolymers. With a decrease in the segregation strength, ɛ(RR), of rod pairs, the aggregate structure first varies from a smecticlike disk shape to a long twisted string micelle and then to small aggregates. The influence of the block length and the asymmetry of the triblock copolymer on the phase behavior were studied and the corresponding phase diagrams were mapped. It was revealed that the variation of these parameters has a profound effect on microstructure. The simulation results are consistent with experimental results. Compared to rod-coil diblock copolymers, the coil-rod-coil triblock copolymers has a larger entropy penalty associated with the interfacial grafting density of the aggregate, leading to a higher ɛ(RR) value for structural transitions.
    The Journal of Chemical Physics 07/2011; 135(1):014102. DOI:10.1063/1.3606396 · 2.95 Impact Factor
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    ABSTRACT: Using dissipative particle dynamics simulation, structural evolution from concentric multicompartment micelles to raspberry-like multicompartment micelles self-assembled from linear ABC triblock copolymers in selective solvents was investigated. The structural transformation from concentric micelles to raspberry-like micelles can be controlled by changing either the length of B blocks or the solubility of B block. It was found that the structures with B bumps on C surface (B-bump-C) are formed at shorter B block length and the structures with C bumps on B surface (C-bump-B) are formed at relative lower solubility of B blocks. The formation of B-bump-C is entropy-driven, while the formation of C-bump-B is enthalpy-dominated. Furthermore, when the length of C blocks is much lower than that of B blocks, an inner-penetrating vesicle was discovered. The results gained through the simulations provide an insight into the mechanism behind the formation of raspberry-like micelles.
    Langmuir 05/2011; 27(10):6440-8. DOI:10.1021/la201080z · 4.46 Impact Factor

Publication Stats

87 Citations
61.45 Total Impact Points


  • 2011-2015
    • East China University of Science and Technology
      • School of Materials Science and Engineering
      Shanghai, Shanghai Shi, China