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In general, thermoplastic polyurethane (TPU) is one of the polymers that have great flexibility and processibility. Along with these advantages, when the TPU contains specific functional groups for further reactions, the scope of application will be greatly extended. Here, we attempted to synthesize a highly functional TPU with a reactive group from the synthesized azido diol. Azido-thermoplastic...
Interface characteristics of polystyrene (PS) melts in free-standing thin films and on a graphite surface were investigated by molecular dynamics simulations employing an explicit all-atom force field. The calculated surface tension is in good agreement with experiment, which provides good support for the force field parameters employed. In the polymer/vacuum free-surface region, the density profile...
In order to design more effective solid polymer electrolytes, it is important to decouple ion conductivity from polymer segmental motion. To that end, novel polymers based on oxanorbornene dicarboximide monomers with varying lengths of oligomeric ethylene oxide side chains have been synthesized using ring opening metathesis polymerization. These unique polymers have a fairly rigid and bulky backbone...
Photoresponsive behaviors of thermosensitive hydrogels containing carbon black (CB) were investigated by comparing experimental and simulation results. Poly(N-isopropylacrylamide-acrylamide) (PNIPAm) and poly(N-n-propyl-acrylamide) (PNNPAm) gels were employed as the matrix of photoresponsive hydrogels exhibiting a lower critical solution temperature (LCST) behavior without hysteresis and with hysteresis,...
Deposition of polydopamine on substrates is a facile and effective method of surface modification and the deposited polydopamine can reduce silver ions to form silver nanoparticles (AgNPs) for antibacterial applications. However, polydopamine deposition is a time-consuming process that usually requires 24 h to produce a dense surface coating. Since oxidation of dopamine is critical for its polymerization,...
The effect of molecular mobility of a pre-crystallized phase on the isothermal crystallization in the microphase-separated lamellar morphology of a strongly segregated crystalline-crystalline block copolymer, poly(ethylene glycol)-block-poly(perfluorooctylethyl acrylate) (PEG-b-PFA-C8), was investigated. The diblock copolymer produced a microphase-separated lamellar morphology in the melt state, and...
In computational materials science, predicting the yield strain of crosslinked polymers remains a challenging task. A common approach is to identify yield as the first critical point of stress-strain curves simulated by molecular dynamics (MD). However, in such cases the underlying data can be excessively noisy, making it difficult to extract meaningful results. In this work, we propose an alternate...
Diblock copolymer poly[(N-3,4-dihydroxyphenethyl acrylamide)-b-(borneolacrylate)] (PDA-b-PBA) containing mussel-inspired adhesive dopamine and natural herb-based antibacterial borneol was synthesized via reversible addition-fragmentation chain transfer (RAFT) polymerization and further used to fabricate efficient and durable antibacterial coating. The synthesized monomers, polymers, and prepared PDA-b-PBA...
A series of donor–acceptor (D-A) type polymers (P1-P4) bearing a benzotriazole group with a siloxane terminated side-chain and a long alkyl chain were synthesized via Stille coupling, and the electrochromic (EC) properties were characterized by various analytical techniques. The incorporation of hybrid siloxane-solubilizing groups in P1 and P2 influenced the intermolecular interactions among the adjacent...
Molecular landscape of olefin block copolymers (OBCs) was patterned by hybridizing capabilities of Kinetic Monte Carlo (KMC) and Artificial Neural Network (ANN) stochastic modeling approaches to explore complexities with chain shuttling copolymerization of ethylene with α-olefins. Theoretical data on chain microstructure were obtained by an in-house KMC simulator. The interdependence between microstructure...
Experimental characterization and theoretical modeling of the viscoelastic behaviors of two epoxy compounds are aimed in the present work. Through bending and torsion dynamic analysis, long-term master curves are obtained for the materials moduli over more than 30 frequency and time decades, and the relevant shift factor over a wide temperature range. The uniqueness of the shift factor for the independent...
Novel low dielectric constant (low-k) polycarbosilanes with tunable performance are reported in the present work. These well-defined linear-cyclopolycarbosilanes were prepared via the copolymerization of 1,5-hexadiene (1,5-HD) with 3,3-dimethyl-3-sila-1,5-hexadiene (DMSHD) using dimethyl(pyridylamido) hafnium/[Ph3C][B(C6F5)4]/AliBu3 catalytic system. They exhibited excellent dielectric properties...
The effect of strengthening of interaction between single fluorescent probes and polymer matrix to the probes' dynamics is investigated using single molecule fluorescence defocus microscopy. By introducing multiple hydroxyl groups to the fluorescent probes (perylene diimide derivatives) which builds up hydrogen bonds between the probe and polymer matrix, the dynamics is discovered to be retarded....
Coarse-grained molecular dynamics simulations are used to study polymer formation, network growth and topology of 3- and 6-functional systems derived from reactive precursors. Part I of this sequence explored the process prior to gelation and showed that crosslinking produces heterogeneous clusters that grow and coalesce at the gel point. Not only are there small, localized defects in the network,...
Filling significantly reinforces rubbers and introduces rheological nonlinearity, which is usually ascribed to filler networking and destructuring effects while conceptual conflicts still exist. Herein nonlinear rheology of compounds of fumed silica filled emulsion-polymerized styrene butadiene rubber is investigated with respect to silica type (hydrophilic and hydrophobic) and loading. The results...
Herein we have investigated the domain width distributions of block copolymers and their ternary blends after directed assembly on chemically patterned surfaces with and without density multiplication. On chemical patterns with density multiplication, the width of the interpolated block copolymer domains was bimodal. Once blended with the corresponding homopolymers, the block copolymers exhibited...
Polypropylene is one of the widest spread commodity polymers in plastic industry with an estimated global consumption of 62.4 million tons in 2020. Surface modification of polypropylene is required for its application as textile fibers, packaging material or filtration membranes. Modification of polypropylene is challenging due to absent functional surface groups. An anchor-peptide-based toolbox for...
Styrenic polymers (XAD2 and XAD4) were hyper-cross-linked using dichloroalkane (-methane, -ethane, -butane, and -hexane) cross-linkers in the presence of a Friedel-Crafts catalyst (FeCl3). Hyper-cross-linking with dichloromethane generated the largest micropore volume increase; surface area and micropore volume decreased with increasing cross-linker length. Longer dichloroalkane cross-linkers also...
The effects of spinning conditions on fiber properties are not well explained by the fiber structures because the birefringence, crystallinity, and SAXS patterns are often similar. In this study, the effects on the fiber structure development of polyethylene terephthalate after necking was analyzed by simultaneous WAXD/SAXS measurements. An X-shaped SAXS pattern was observed for all fibers drawn at...
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