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Recent progress in producing short chain length diblock copolymers facilitates the fabrication of block copolymer nanostructures with extremely small feature sizes. In this work, phase diagrams for monodisperse, one-sided and two-sided polydisperse short diblock copolymer melts are constructed using dissipative particle dynamics (DPD) simulations. Detailed comparisons are carried out between these...
Superhydrophobic coating system was developed with colloidal silica and crosslinkable fluorocopolymer as filler and matrix respectively, to yield low surface energy and chemical stability, high hardness, and strong adhesion with substrates. The effects of particle surface functionalities, volume fraction and dimension on hydrophobicity and integrity of coatings were systematically investigated. The...
We present results of molecular dynamics simulations for coarse-grained polymers confined in nanopores in a wide temperature range to investigate the factors that affect the glass transition. We focus on the influences of interaction strength, confinement size and the mobility of boundary on the static and dynamic properties of confined polymers, and further study their influences on the glass transition...
The phase behavior of polydisperse ABA triblock copolymers is studied using dissipative particle dynamics simulations, focusing on the emergence and property of bicontinuous structures. Bicontinuous structures are characterized by two separate, intermeshed nanoscopic domains extending throughout the material. The connectivity of polymeric bicontinuous structures makes them highly desirable for many...
Comprehensive dissipative particle dynamics simulations are performed to investigate the effect of A-block polydispersity on the phase behavior of AB-diblock copolymers. The experimental results of Lynd and Hillmyer on polydispersity induced domain spacing expansion at different segregations (Macromolecules 2005, 38, 8803) are well reproduced and explained in terms of interfacial free energy and molecular...
Vesicles are membrane-enclosed capsules that can store or transport substances. Their structures and the corresponding structural transitions are important to fulfill specific functions. Using dissipative particle dynamics method, we study the complex structure transitions of vesicles that are spontaneously formed by A 6 (B 2 ) 3 type comb-like block copolymers. In the simulations,...
Dissipative particle dynamics (DPD) simulations are carried out to study the translocation of a single polymer chain through a pore under fluid field. The influences of the field strength E, the chain length N, the solvent quality α sp , and the pore size h on the translocation time are evaluated. The translocation time τ, which is defined as the time that the chain moves through the pore...
By means of full atomistic molecular dynamics simulation, the solubility parameters for pure poly(3-hydroxybutyrate) and poly(ethylene oxide) are calculated and the results are in agreement with the literature values. Furthermore, in order to reveal the blend property, the volume-temperature curve of the PHB/PEO blend system (1:2 blends in terms of repeated units) is simulated by employing the united...
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