Temperature effects on spreading of water nano‐droplet on poly(methyl methacrylate): A molecular dynamics simulation study

Abstract

In this article, the effect of temperature on the spreading behavior of a water nano‐droplet on poly(methyl methacrylate) substrate is investigated. The contact angle analysis illustrates that the spreading process occurs in a stage‐like manner and the increase in temperature causes a regime change from partial to total wetting. The interaction energy distributions show that there exist sites on the surface which could trap water molecules and provide a better path for other molecules to overcome the asperities. Estimations of the coefficients of self‐diffusivity suggest that temperature has a major effect in the reorientation stage, which results in the formation of the interfacial layer. In the second stage of spreading, temperature affects the process by providing sufficient energy for water molecules to overcome the interactions with the substrate. Therefore, this stage is controlled by the movement of water molecules on the surface and is highly influenced by their interaction with the surface asperities, strong interaction sites, and the carbonyl groups. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017, 55, 1532–1541

Evaporation of Water on Suspended Graphene: Suppressing the Effect of Physically Heterogeneous Surfaces

“…Furthermore, it can be observed that the CA values decrease as the temperature rises in both 3 and 22.5 ns simulations. A similar behavior on hydrophilic poly­(methyl methacrylate) was recently reported by our team, which is line with the acquired results . Following the discussion regarding the TPCL and CA behaviors, evaporation and condensation processes can now be studied further.…”

“…It can be observed that the height of the peaks decreases as the temperature increases in both systems. This is related to the simultaneous occurrence of spreading as well as evaporation . The only exception to the results occurs for the fixed substrate at 500 K. High temperature has caused the droplet to be completely evaporated even though an interfacial layer of water molecules can still be distinguished.…”

“…Recently, our group has shown the scale of impact of these heterogeneities on CA hysteresis. 81 Such heterogeneities can also affect the movement of the nanodroplet, which will be discussed in the next section. bonding angle Movement of the Nanodroplet.…”

“…However, the constant oscillations seem to overwhelm the droplet as discussed elsewhere as well. 81 This behavior causes the droplet to act as if it is resting on a flat surface. Therefore, the CCA regime should be observed on similar surfaces with high number of heterogeneities which are controllable and can vary through time.…”

Formation and stability of water clusters at the molybdenum disulfide interface: a molecular dynamics simulation investigation

“…Despite the many studies that have been done on the water and MoS 2 system, some surface tips of the system have not yet been considered. On this premise, we have chosen different surfaces such as Au (1 0 0) [34], TiO 2 (1 1 0) [35], graphene [36], graphene oxide [37] and some polymers [38] to investigate the behavior and interaction of water nano-droplets with them. Our aim contents, therefore, are of interest in order to understand the behavior of water nano-droplets when physisorbed on different substrates.…”