Self-assembly of a patterned hydrophobic-hydrophilic surface by soft segment microphase separation in a segmented polyurethane: Combined experimental study and molecular dynamics simulation

Vakili, Helma; Mohseni, Mohsen; Makki, Hesam; Yahyaei, Hossein; Ghanbari, Hossein; González, Alba; Irusta, L.

doi:10.1016/j.polymer.2020.122424

Cited by 28 publications

(29 citation statements)

References 48 publications

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“…In a preceding study, we synthesized PUs based on hydrophobic polycarbonate (PC) and replaced some parts of them by hydrophilic PEG . We observed a high degree of phase segregation between PEG and PC, so that the hard segment of PU was squeezed between the PC and PEG domains; therefore, these coatings are prospective candidates for smart coatings, which preserve the reversible enhancement of the wettability in contact with water, while the water uptake remains considerably low.…”

Section: Introductionmentioning

confidence: 99%

Microphase Arrangement of Smart Superhydrophilic Segmented Polyurethanes at Their Interface with Water

et al. 2020

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Smart coatings have aroused a growing interest because of the performance of predefined surface functions upon reacting to external stimuli. Among them, responsive polymer coatings to water, which often benefit from the presence of a mobile hydrophilic material, are of great interest. Polyurethanes (PUs) are versatile materials with respect to the structure− property relationship. Therefore, the incorporation of hydrophilic segments in PUs is a rational way to produce water-sensitive smart coatings; however, having a considerable amount of hydrophilic material deteriorates the physical properties because of a large amount of water uptake. In this study, we have analyzed previously synthesized smart PUs, based on hydrophobic polycarbonate (PC) and hydrophilic polyethylene glycol (PEG) soft segments, in which only a limited amount of PEG is used. These coatings maintain, more or less, zero water contact angle, whereas the water uptake remains below 15 wt %. The combination of experimental analysis and coarse-grained molecular dynamics (CG MD) simulations reveals that PEG segments migrate to the coating/water interface and partially cover the surface, whereas the hydrophobic nature of the PC keeps the bulk of the coating intact when the coating is covered with water. Moreover, our CG MD simulations and experimental analysis suggest a reversible phase arrangement under wet/dry cycles on molecular and macroscopic scales.

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Section: Introductionmentioning

confidence: 99%

Microphase Arrangement of Smart Superhydrophilic Segmented Polyurethanes at Their Interface with Water

et al. 2020

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“…For example, they are a key component for development of next‐generation batteries. [ 118 ] Hence, simulations of microphase‐separated block copolymers have been performed with Martini [ 54,119–122 ] In a first attempt, Johnson and co‐workers managed to self‐assemble in an unbiased fashion lamellar, micellar and cylindrical phases of a poly(dimethylsiloxane) (PDMS)–γ‐benzyl‐ l ‐glutamate block copolymer ( Figure A). Their simulations showed a strong correlation between the obtained morphology and the geometry and type of the side chain.…”

Section: Example Applicationsmentioning

confidence: 99%

The Martini Model in Materials Science

2021

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The Martini model, a coarse‐grained force field initially developed with biomolecular simulations in mind, has found an increasing number of applications in the field of soft materials science. The model's underlying building block principle does not pose restrictions on its application beyond biomolecular systems. Here, the main applications to date of the Martini model in materials science are highlighted, and a perspective for the future developments in this field is given, particularly in light of recent developments such as the new version of the model, Martini 3.

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“…When preparing synthetic PU materials in the laboratory, polyethylene glycol is frequently used as the soft PU segment and 2,4-toluene diisocyanate (2,4-TDI) as the hard segment. [27][28][29] The polymerized monomers (ethylene glycol and 2,4-TDI) are displayed in Figure 4A,B. Because PU is a type of high molecular material, it is necessary to select a suitable degree of polymerization before establishing a PU molecular model.…”

Section: Establishment Of Pu Molecular Modelmentioning

confidence: 99%

Mechanical performance analysis of polyurethane‐modified asphalt using molecular dynamics method

Huang

Shen

et al. 2021

Polymer Engineering & Sci

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In this study, the mechanical performance of polyurethane (PU)‐modified asphalt was investigated. To this end, the molecular dynamics method was adopted to study the influence of the PU modifier on the compatibility, mechanical properties, and structure of asphalt. Using the Materials Studio software, a four‐component molecular model of asphalt, a PU molecular model, and an asphalt–PU mixed system model were constructed, and the molecular density and glass transition temperature (Tg) were used to verify the performance of the aforementioned models. Molecular dynamics simulations of the three molecular models were conducted under different temperatures, and the solubility parameter (δ), interaction energy, mechanical properties, and radial distribution functions (RDFs) were obtained. The results showed that at 413.15 K (140°C), the difference between the solubility parameters of the asphalt and PU molecules (∆δ) is the smallest, and their interaction reaches the most optimal phase state. The effects of the PU modifier on the Young's modulus, bulk modulus, and shear modulus of asphalt were studied. Finally, the RDF analysis showed that the PU modifier has a direct effect on the degree of swelling and dispersion between the aromatic–aromatic and saturate–saturate components in the asphalt, reducing the aggregation of both molecules. This verifies the PU modification effect.

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Self-assembly of a patterned hydrophobic-hydrophilic surface by soft segment microphase separation in a segmented polyurethane: Combined experimental study and molecular dynamics simulation

Cited by 28 publications

References 48 publications

Microphase Arrangement of Smart Superhydrophilic Segmented Polyurethanes at Their Interface with Water

Microphase Arrangement of Smart Superhydrophilic Segmented Polyurethanes at Their Interface with Water

The Martini Model in Materials Science

Mechanical performance analysis of polyurethane‐modified asphalt using molecular dynamics method

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