Role of Interfacial Structure of Water in Polymer Surface Wetting

Xu, Mengjin; Zhang, Chen; Du, Zhongjie; Mi, Jianguo

doi:10.1021/ma301526a

Cited by 10 publications

(11 citation statements)

References 49 publications

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“…The water molecules related to those functions exist in the vicinity of the polymers and, compared to bulk water, have different properties, which have been studied by various techniques such as differential scanning calorimetry (DSC), 1 , 2 neutron reflectometry, 3 − 5 atomic force microscopy, 6 and contact angle measurements. 7 , 8 Vibrational spectroscopy has been used to analyze the structural and dynamical properties of aqueous solutions. 9 − 14 The state of water in various polymers has often been studied by analyzing the OH stretching bands obtained from IR spectroscopy, 15 − 19 with the expectation that abundant information with regard to the nature of hydrogen bonding is contained in the band shapes.…”

Section: Introductionmentioning

confidence: 99%

Infrared Spectra and Hydrogen-Bond Configurations of Water Molecules at the Interface of Water-Insoluble Polymers under Humidified Conditions

et al. 2022

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Elucidating the state of interfacial water, especially the hydrogen-bond configurations, is considered to be key for a better understanding of the functions of polymers that are exhibited in the presence of water. Here, an analysis in this direction is conducted for two water-insoluble biocompatible polymers, poly(2-methoxyethyl acrylate) and cyclic(poly(2-methoxyethyl acrylate)), and a non-biocompatible polymer, poly( n -butyl acrylate), by measuring their IR spectra under humidified conditions and by carrying out theoretical calculations on model complex systems. It is found that the OH stretching bands of water are decomposed into four components, and while the higher-frequency components (with peaks at ∼3610 and ∼3540 cm –1 ) behave in parallel with the C=O and C–O–C stretching and CH deformation bands of the polymers, the lower-frequency components (with peaks at ∼3430 and ∼3260 cm –1 ) become pronounced to a greater extent with increasing humidity. From the theoretical calculations, it is shown that the OH stretching frequency that is distributed from ∼3650 to ∼3200 cm –1 is correlated to the hydrogen-bond configurations and is mainly controlled by the electric field that is sensed by the vibrating H atom. By combining these observed and calculated results, the configurations of water at the interface of the polymers are discussed.

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Section: Introductionmentioning

confidence: 99%

Infrared Spectra and Hydrogen-Bond Configurations of Water Molecules at the Interface of Water-Insoluble Polymers under Humidified Conditions

et al. 2022

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“…The results are shown in Figure 3. According to our previous investigations, 34,35 high-density peaks correspond to low local free energy. In the case of a strong solvophobic state, it is shown that the nucleated droplets on the smooth (Figure 3a) and microrough (Figure 3b) surfaces display similar morphology outside the liquid−solid interface.…”

Section: Resultsmentioning

confidence: 58%

Evaluation of Macroscale Wetting Equations on a Microrough Surface

Wang¹,

Wang

Du³

et al. 2015

Langmuir

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The wettability of critical droplets on microscale geometric rough surfaces has been investigated using a density functional theory approach. In order to analyze the effect of roughness on nucleation free-energy barriers, the local density fluctuations at liquid-solid interfaces induced by the multi-interactions of a corner substrate are presented to interpret the interfacial free-energy variations, and the vapor-liquid-solid contact line tensions are derived from the contact angles of nuclei to account for the three-phase contact energies. The corresponding wetting diagrams have been constructed in Cassie, Wenzel, and impregnation regions. It is shown that, under the same condition, modest deviations between the microscale and the macroscale models can be observed within the Cassie region, whereas these deviations have been enlarged in the Wenzel and impregnation regions as well as the Cassie-Wenzel transition region. These deviations are also correlated to the roughness of the surface. The reason can be attributed to the cooperative effect of the liquid-solid interfacial free energy and line tension. This study offers a fundamental understanding of wettability of ultrasmall droplets on a microscale geometric rough surface.

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“…35 Two typical successes of the RISM for quantitative calculation are the hydration free energy 36,37 and surface wetting. 38 In this work, we try to propose a new theoretical procedure to analyze the thermodynamics of ice crystallization by combining the merits of the RISM and the classical DFT. During the theoretical calculations, the crystal−liquid phase equilibria need to be predicted in advance.…”

Section: ■ Introductionmentioning

confidence: 99%

Thermodynamics of Ice Nucleation in Liquid Water

Wang

et al. 2015

J. Phys. Chem. B

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We present a density functional theory approach to investigate the thermodynamics of ice nucleation in supercooled water. Within the theoretical framework, the free-energy functional is constructed by the direct correlation function of oxygen-oxygen of the equilibrium water, and the function is derived from the reference interaction site model in consideration of the interactions of hydrogen-hydrogen, hydrogen-oxygen, and oxygen-oxygen. The equilibrium properties, including vapor-liquid and liquid-solid phase equilibria, local structure of hexagonal ice crystal, and interfacial structure and tension of water-ice are calculated in advance to examine the basis for the theory. The predicted phase equilibria and the water-ice surface tension are in good agreement with the experimental data. In particular, the critical nucleus radius and free-energy barrier during ice nucleation are predicted. The critical radius is similar to the simulation value, suggesting that the current theoretical approach is suitable in describing the thermodynamic properties of ice crystallization.

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Role of Interfacial Structure of Water in Polymer Surface Wetting

Cited by 10 publications

References 49 publications

Infrared Spectra and Hydrogen-Bond Configurations of Water Molecules at the Interface of Water-Insoluble Polymers under Humidified Conditions

Infrared Spectra and Hydrogen-Bond Configurations of Water Molecules at the Interface of Water-Insoluble Polymers under Humidified Conditions

Evaluation of Macroscale Wetting Equations on a Microrough Surface

Thermodynamics of Ice Nucleation in Liquid Water

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