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  • 1
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation of the phase separation dynamics of polymer blends in the presence of block copolymers. IV. Effects of chain length and composition of repulsive block copolymer (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 4267-4281 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Monte Carlo simulation was used to study the effects of C-b-D block copolymers with repulsive interaction on the phase separation dynamics of A/B immiscible homopolymer blend. It is found that a repulsive block copolymer can significantly suppress the rate of phase separation of an immiscible binary blend when its interaction energies with the homopolymers satisfy a proper condition. It is also found that the longer the chain length of block copolymer, the better such a retardation effect. When the chain extension of block copolymer at the interface is examined, each block in the repulsive block copolymer is contracted in its corresponding homopolymer phase, whereas the attractive copolymer chain is extended at the interface. This may lead to less retardation effect of repulsive block copolymer as compared with attractive block copolymer. Unlike the attractive block copolymer, the repulsive block copolymer with an asymmetric composition (f=0.7) does not show better retardation than the symmetric one. However, in spite of some difference in retardation effect, both types of block copolymers (attractive and repulsive) obey the dynamic scaling law, and the scaled structure factors are universal with time, irrespective of copolymer structure. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475826
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  • 2
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation of the order–disorder transition of a symmetric cyclic diblock copolymer system (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 1712-1720 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The microphase separation of symmetric cyclic diblock copolymer with decreasing temperature is simulated using the Monte Carlo method. In order to investigate the effect of the ring-shape chain architecture on order–disorder transition (ODT), the microphase separation of the cyclic diblock copolymer is compared with that of a symmetric linear diblock copolymer with the same chain length. For both systems, the ODT is observed as a first-order transition, and the ordered structure formed through the ODT is lamellar. The ratio of the domain spacing in the cyclic diblock copolymer to that in the linear one is 0.7 at the ODT, and the scattering intensity of the former is weaker than that of the latter. The ring-shape chain architecture suppresses the random thermal force, so that the cyclic diblock copolymer still shows a mean-field behavior at the temperature at which the linear diblock copolymer does not obey the mean-field prediction. The value of (χeffN)ODT of the linear diblock copolymer is calculated to be in the range of 25.36〈(χeffN)〈26.04, which is in good agreement with the theoretical prediction, (χeffN)ODT=25.61, indicating that this simulation properly describes the ODT of the diblock copolymer. The value of (χeffN)ODT of the cyclic diblock copolymer is predicted to be in the range of 40.83〈(χeffN)〈43.02. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479431
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  • 3
    Electronic Resource
    Electronic Resource
    A Monte Carlo simulation of polymer/polymer interface in the presence of block copolymer. I. Effects of the chain length of block copolymer and interaction energy (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 12193-12201 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A Monte Carlo simulation for the segregation behavior of symmetric diblock copolymer at the interface between immiscible homopolymers was performed on a simplified lattice model. The simulation results show that the segregation behavior of block copolymer is significantly dependent on the molecular parameters, such as the chain length Nc of block copolymer and the interaction energy εAB between A and B segments. In a weakly repulsive system with εAB=0.1, the block copolymers are more strongly segregated at the interface with increasing the chain length when the block length is shorter than and comparable to the homopolymer length. However, when the block length becomes longer than the homopolymer length, the concentration of copolymer segments at the interface rather decreases and its distribution becomes broadened. In a strongly repulsive system with εAB=0.5, the distribution of copolymer segments at the interface becomes broader as the chain length of block copolymer increases. This behavior is closely related to the stretching and orientation of block copolymer chains at the interface and to the extent of penetration of homopolymers into the copolymer layer. These simulation results are in excellent agreement with the numerical predictions by the self-consistent mean field theory. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479156
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  • 4
    Electronic Resource
    Electronic Resource
    Analysis of the mechanical behavior of poly(trimethylene terephthalate) in an amorphous state under uniaxial extension–compression condition through atomistic modeling (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 7524-7532 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The mechanical behavior of poly(trimethylene terephthalate) (PTT) in an amorphous state was simulated under uniaxial extension–compression conditions through atomistic modeling. The elastic properties obtained from the well-defined structure were comparable with those obtained from experiments. Typical stress–strain curves showing yielding and plastic behaviors were obtained under both extension and compression conditions. It was observed that the stress under uniaxial compression is higher than the stress under uniaxial extension with the same strain. The absence of structural defects in samples for simulation leads us to conclude that the difference of stress levels between two conditions is not intrinsically related to structural defects. Various analyses of chain conformation such as bond orientation, the dihedral angle, and Voronoi volume tessellation shows that the PTT chain under extension undergoes conformational changes different from those under the compression condition. When the change in the energetic state of PTT is calculated as a function of strain, it is revealed that the dihedral angle torsion energy and the van der Waals interaction energy play more important roles in deformation under extension than under compression. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478655
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  • 5
    Electronic Resource
    Electronic Resource
    Miscibility of poly(ethylene oxide) and poly(styrene-co-acrylic acid) blends (1990)
    s.l. : American Chemical Society
    Macromolecules 23 (1990), S. 2261-2265 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00210a022
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  • 6
    Electronic Resource
    Electronic Resource
    Kinetics of Thermal Degradation of Poly[bis(2,2,2-trifluoroethoxy)phosphazene] (1980)
    s.l. : American Chemical Society
    Macromolecules 13 (1980), S. 1163-1167 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma60077a026
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  • 7
    Electronic Resource
    Electronic Resource
    Analysis of the elastic deformation of semicrystalline poly(trimethylene terephthalate) by the atomistic-continuum model (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 8159-8164 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The atomistic-continuum model was validated for a heterogeneous material, and elastic constant of semicrystalline poly(trimethylene terephthalate) (PTT) was calculated by the model. Perfect agreement between simulated strain energy and its theoretical value was observed for a two-phase series model for composites, as the energy minimization proceeded, indicating that the model properly describes heterogeneous materials. The system for semicrystalline PTT consisted of a matrix (amorphous phase), described as a continuum, and a spherical inclusion (crystalline phase), represented in atomistic detail. The degree of crystallinity of semicrystalline PTT could be controlled by varying the volume fraction of an inclusion. The Young's moduli in all directions of semicrystalline PTT increase with increasing the degree of crystallinity, as expected. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1358836
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  • 8
    Electronic Resource
    Electronic Resource
    Equation of state theory for melting point depression in miscible polymer blends (1991)
    s.l. : American Chemical Society
    Macromolecules 24 (1991), S. 3368-3372 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00011a050
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  • 9
    Electronic Resource
    Electronic Resource
    Thermodynamic analysis on the phase behavior of copolymer blends: an equation of state approach (1992)
    s.l. : American Chemical Society
    Macromolecules 25 (1992), S. 842-848 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00028a052
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  • 10
    Electronic Resource
    Electronic Resource
    Structure development in epoxy resin modified with thermoplastic polymer: a Monte Carlo simulation approach (1993)
    s.l. : American Chemical Society
    Macromolecules 26 (1993), S. 5473-5478 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00072a027
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