Investigating the Vapor-Phase Adsorption of Aroma Molecules on the Water–Vapor Interface using Molecular Dynamics Simulations

Sharma, Tonmoy; Erimban, Shakkira; Azad, Rajnish; Nam, Youngsuk; Raj, Rishi; Daschakraborty, Snehasis

doi:10.1021/acs.langmuir.3c02531

Cited by 3 publications

(1 citation statement)

References 75 publications

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“…Molecular dynamics has been proven to be a powerful method to reveal micromechanism from atomic-scale perspectives. − Although molecular dynamics is widely employed in current research to analyze the effect of water on the properties of epoxy resin, − the majority of efforts are mainly focused on the impact of different water concentrations on material properties in the equilibrium state of the system by manually adding water molecules, without an understanding of the diffusion process of water. It is noted that nonequilibrium molecular dynamics enables detailed analysis of properties of a nonequilibrium system caused by external disturbances, thermodynamic gradients, and other factors, which is particularly effective for probing the mechanisms of dynamic behaviors such as transport and diffusion .…”

Section: Simulation and Experimentsmentioning

confidence: 99%

Understanding Water Diffusion Behaviors in Epoxy Resin through Molecular Simulations and Experiments

Liu,

Lin,

Zhang

et al. 2024

Langmuir

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The unclear understanding of the water diffusion behavior posts a big challenge to the manipulation of water absorption properties in epoxy resins. Herein, we investigated the water diffusion behavior and its relationship with molecule structures inside an epoxy resin mainly by the nonequilibrium molecular dynamics and experiments. It is found that at the initial rapid water absorption stage, bound water and free water both contribute, while at the later slow water absorption stage, free water plays a dominant role. The observed evolution of free water and bound water cannot be explained by the traditional Langmuir model. In addition, molecule polarity, free volume, and segment mobility can all influence the water diffusion process. Hence, the epoxy resin with low polarity and high molecular segment mobility is endowed with higher diffusion coefficients. The saturated water absorption content is almost dependent on the polarity. The understanding of how water diffuses and what decides the diffusion process is critical to the rational design of molecule structures for improving the water resistance in epoxy resin.

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Section: Simulation and Experimentsmentioning

confidence: 99%

Understanding Water Diffusion Behaviors in Epoxy Resin through Molecular Simulations and Experiments

Liu,

Lin,

Zhang

et al. 2024

Langmuir

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Adsorption and dynamics in cylindrical pore: Molecular dynamics and classical density functional theory study

Zhou,

Pan

2025

Chemical Physics

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Unraveling the Surface Activity of Ethanol–Water Mixtures through Experiments and Molecular Dynamics Simulations

Azad,

Sharma,

Martin

et al. 2024

Langmuir

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Ethanol's complete miscibility in water makes it a widely used solvent in various applications, such as organic compound synthesis, paint manufacture, chromatography, and cosmetics preservation. Studies suggest that ethanol's concentration at interfaces can be higher than in the bulk due to its amphiphilic nature, especially at lower concentrations, making it a surface-active agent. Accordingly, ethanol plays a crucial role in controlling the emulsion stability, foam formation, heat transfer, and coating adhesion. However, the precise concentration ranges up to which ethanol's surface activity dominates its interfacial properties, and the underlying molecular mechanism is not fully understood in the literature. In this context, our foamability experiments, coupled with film stability experiments conducted via ethanol drop impact on varying concentration ethanol−water mixture pools, indicate that the surface-active nature of ethanol is observed up to a maximum of 10% molar ethanol concentration in water. We next employ all-atom molecular dynamics simulations to reveal that the surface tension and other interfacial properties are most significantly affected only up to the molar concentration in the range of 0−10% of ethanol in water. This observation is further supported by free energy analyses, indicating that the stabilization free energy of an ethanol molecule at the interface becomes comparable to that in the bulk region beyond this concentration range. The transition from surface-active to a behavior resembling a homogeneous solution occurs when the molar concentration of ethanol in water exceeds 10%. This transition is attributed to distinctive alterations in the number and strength of ethanol−water hydrogen bonds. These findings provide valuable insights into the interfacial molecular structure, which can be suitably exploited to modulate interfacial properties and dynamic behavior in a wide array of industrial and scientific applications.

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Investigating the Vapor-Phase Adsorption of Aroma Molecules on the Water–Vapor Interface using Molecular Dynamics Simulations

Cited by 3 publications

References 75 publications

Understanding Water Diffusion Behaviors in Epoxy Resin through Molecular Simulations and Experiments

Understanding Water Diffusion Behaviors in Epoxy Resin through Molecular Simulations and Experiments

Adsorption and dynamics in cylindrical pore: Molecular dynamics and classical density functional theory study

Unraveling the Surface Activity of Ethanol–Water Mixtures through Experiments and Molecular Dynamics Simulations

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