Interaction between a Water Molecule and a Graphite Surface

Wetting behavior of supercooled water droplets impinging on nanostructured graphite surface: A molecular dynamics study

In this work, we studied the wetting behavior of impinged and stagnant supercooled water nanodroplet at the atomistic scale using molecular dynamics simulations. We show that water droplet represents a retraction behavior from surface groove nanostructure after indicating maximum penetration. There is a threshold for the value of impinging velocity, v*, below which penetration is not observed which depends on size of the surface roughness. This indicates grooves smaller than a certain size can stop water from penetration, considering v~0.5M in practical situations, which is such a useful infor…

First-principles calculations for the adsorption of water molecules on the Cu(100) surface

First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule prefers to bond at a one-fold on-top (T1) surface site with a tilted geometry. At low temperatures, rotational diffusion of the molecular axis of the water molecules around the surface normal is predicted to occur at much higher rates than lateral diffusion of the molecules. In addition, the calculated binding energy of an adsorbed water molecule on the surfa…

Cooee bitumen: Dynamics and structure of bitumen- water mixtures

Systems of Cooee bitumen and water up to 4 mass % are studied by molecular dynamics simula- tions. The cohesive energy density of the system is shown to decrease with an increasing water content. This decrease is due mainly to an increase in potential energy which is not high enough to counterbalance the increase in volume due to the addition of water. It is not due to a decrease of potential energy between the slightly polar asphaltene molecules. The water molecules tend to form a droplet in bitumen. The size and the distribution of sizes of the droplets are quantified, with multiple droplets…

Origin of subdiffusion of water molecules on cell membrane surfaces

Water molecules play an important role in providing unique environments for biological reactions on cell membranes. It is widely believed that water molecules form bridges that connect lipid molecules and stabilize cell membranes. Using all-atom molecular dynamics simulations, we show that translational and rotational diffusion of water molecules on lipid membrane surfaces exhibit subdiffusion. Moreover, we provide evidence that both divergent mean trapping time (continuous-time random walk) and long-correlated noise (fractional Brownian motion) contribute to this subdiffusion. These results s…

准一维纳米管中受限水分子的热输运

Thermal transport of confined water molecules in quasi-one-dimensional nanotubes

本文利用准一维非平衡分子动力学模拟研究碳纳米管内受限水的热导率，揭示单链水的长度次线性依赖及单层水热导率增强机制。

Mathematical Modeling to Study the Dynamics of A Diatomic Molecule N2 in Water

In the present work an attempt has been made to study the dynamics of a diatomic molecule N2 in water. The proposed model consists of Langevin stochastic differential equation whose solution is obtained through Euler's method. The proposed work has been concluded by studying the behavior of statistical parameters like variance in position, variance in velocity and covariance between position and velocity. This model incorporates the important parameters like acceleration, intermolecular force, frictional force and random force.