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Abstract Borophene, a novel two-dimensional material unveiled in 1998, has garnered significant interest among researchers due to its distinct mechanical and electrical characteristics. Efforts to experimentally synthesize borophene continue to captivate researchers’ interest in recent years. Given the current lack of experimental studies on the interaction between water and the borophene surface, molecular dynamics simulation offers a valuable approach for predicting the substance’s reactivity with water. Additionally, such simulations can assess the hydrophilicity and hydrophobicity of borophene, providing valuable insights into its properties. In our current research, we utilized reactive molecular dynamics simulation to investigate the wetting behavior of borophene. Our findings reveal that the borophene surface exhibits hydrophobic characteristics, demonstrating anisotropic wettability. Specifically, the water contact angle was calculated to be 149.11° along the zigzag direction and 148.4° along the armchair direction. The contour map of the interaction energy between a water molecule and the borophene surface revealed a notable energy barrier in the zigzag direction. This barrier contributes to the asymmetric spreading of the water droplet on the surface. Density profiles and radial pair distribution function (RDF) diagrams of the water droplet on the borophene surface further corroborated the hydrophobic nature of borophene by indicating a significant distance between the water droplet and the surface. Moreover, analysis of the number of hydrogen bonds demonstrated that borophene efficiently utilizes nearly all its capacity to form hydrogen bonds. Additionally, we compared the wettability of borophene with that of other two-dimensional materials, such as various graphene allotropes and phosphorene, which have been subjects of recent investigation.

Abstract Hexagonal boron nitride (h-BN) nanoparticles could induce interesting properties to silicone rubber (SR) but, the weak filler-matrix interfacial interaction causes agglomeration of the nanoparticles and declines the performance of the nanocomposite. In this work, h-BN nanoparticles were surface modified using vinyltrimethoxysilane (VTMS) at different concentrations. Before silane modification, h-BN nanoparticles were hydroxylated using 5 molar sodium hydroxide. The nanoparticles were characterized to assess success of silane grafting. The pure and modified h-BN nanoparticles were applied at 1, 3 and 5 wt% to HTV silicon rubber (SR). The curing, thermal, mechanical and morphological properties and hydrophobicity of the nanocomposites were evaluated. The morphology of the SR nanocomposites was characterized using AFM and FE-SEM analysis. It was found that silane grafting on the h-BN nanoparticles improves crosslink density but declines curing rate index (CRI) of the SR nanocomposite (at 5 wt% loading content) by 0.7 (dN m) and 3.5%, respectively. It also increased water contact angle of the nanocomposites from 97.5° to 107°. The improved nanoparticle-rubber interfacial interactions caused better dispersion of h-BN nanoparticles in SR matrix (at 5 wt%) that enhanced the elongation at break, modulus at 300% and Tg of the SR nanocomposites.

In this work, boron nitride nano sheets (BNNSs) were prepared by exfoliation of h-BNs using mono ethylene glycol (MEG) as a novel exfoliating agent. For comparison, isopropyl alcohol (IPA)/water mixture was also used for exfoliation of h-BNs. It was found that using MEG caused preparing nano layers with higher yield and lower thickness compared to the IPA/water mixture. Thereafter, silicon rubber nanocomposites contained 3 and 5 wt% of pure and exfoliated BNNSs were prepared and evaluated for thermal and electrical performances. It was found that h-BNs and exfoliated-BNs drastically enhanced thermal conduction of SR. The silicon rubber contained 5 wt% of the h-BN and exfoliated-BNs illustrated around 20 times higher thermal conductivities compared to pure SR. Exfoliation of h-BNs had negligible effect on improvement of thermal properties, however, it caused 5.7 and 2.3 times enhancement in the electrical volume resistivity compared to the pristine SR and pure h-BN containing nanocomposite, respectively. Both of the BNNSs caused improvement in the heat dissipation performances of SR matrix, however, the exfoliated one with MEG showed better performances. Based on the results, it was claimed that mono ethylene glycol could improve exfoliation of h-BNs and enhance the performances of silicon rubber.

In this work, the dynamic behavior of the nano-bubble and the factors affecting its stability in argon two-phase systems in the absence and presence of water have been investigated using molecular dynamics simulations. According to the simulation results, addition of water to argon has led to the following changes in the nano-bubble: faster formation as well as increase in its stability, lifespan, and size. In addition, in the finite time stability of the nano-bubble, its radius of curvature slightly shift. These changes lead to oscillate motions, which can be considered as the nano-bubble breathing. The breathing movements cause more flexibility of the vapor nano-bubble, which makes it more stable. Moreover, the obtained results indicate that in the presence of water the contact angle increases.Importantly, we observed that the three-phase contact line is not only unstable during the stability of the nano-bubble, but also its values are slightly changing. Therefore, we showed what factors could be related to changes and fluctuations in the three-phase contact line.

We performed molecular dynamics simulations using the coarse-grained model to study the freezing behavior of pure water and 14% water-salt mixture in a wide range of temperatures for a very long time around 50 nanoseconds. For the salty water, an interface in nanoscale was used. For both systems, the freezing behavior of water molecules was studied using some qualities such as density, total energy, and radial distribution function. For the 14% water-salt mixture, the equilibrium freezing temperature depression observed in the simulations was well consistent with the experimental data. Contrary to the water-salt mixture, however, the above-mentioned quantities changed dramatically for the pure water at the freezing point. The plots of the total energy versus time shows the freezing point of 14% water-salt mixture was 265 K that is 9 K less than the freezing point of pure water. The reduction of freezing point is in very good agreement with the experimental freezing point. The results of the simulation showed that in the less temperature than obtained freezing point, the sodium and chloride ions tendency to network formation and rejection of solution lead to reduction of water molecules accumulation.