Related papers: Molecular Dynamic Study of Local Interfacial Therm…
In this work, we perform a systematic computer simulation study of ice premelting, and explore the thickness and structure of quasi-liquid layers formed at the interface of ice with substrates of different hydrophilicity. Our study shows…
Numerical investigations are conducted to study the effect of factors such as particle clustering and interfacial layer thickness on thermal conductivity of nanofluids. Based on this, parameters including Kapitza radius, and fractal and…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging to bulk values at about ~1 nm from the interface. While…
When heat transfers through interface between two different materials, it will encounter an interfacial thermal resistance (ITR) that makes the temperature discontinuous. This effect has been totally neglected so far in the research of…
We study the role of surface topology, surface chemistry, and wall superheat temperature on the onset of boiling, bubble nucleation and growth, and the possible formation of an insulating vapour film by means of large-scale MD simulations.…
Premelting at the ice-polymer interfaces, in which a quasi-liquid layer (QLL) forms below the melting point, is strongly influenced by polymer surface chemistry; however, the molecular-scale mechanisms underlying these effects remain poorly…
Although real surfaces exhibit intricate topologies at the nanoscale, rough surface consideration is often overlooked in nanoscale heat transfer studies. Superimposed sinusoidal functions effectively model the complexity of these surfaces.…
The thermal resistance associated with the interface between a solid and a liquid is analyzed from an atomistic point of view. Partial evaluation of the associated Green-Kubo integral elucidates the various factors governing heat transport…
The cooling dynamics of glass-embedded noble metal nanoparticles with diameters ranging from 4 to 26 nm were studied using ultrafast pump-probe spectroscopy. Measurements were performed probing away from the surface plasmon resonance of the…
The ability of metallic nanoparticles to supply heat to a liquid environment under exposure to an external optical field has attracted growing interest for biomedical applications. Controlling the thermal transport properties at a…
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…
The local hydration around tetrameric Hb in its T$_0$ and R$_4$ conformational substates is analyzed based on molecular dynamics simulations. Analysis of the local hydrophobicity (LH) for all residues at the $\alpha_1 \beta_2$ and $\alpha_2…
The structural organization of liquids near solid interfaces profoundly influences phenomena such as wettability, nanofluidic transport, and interfacial heat transfer. This study introduces the Interfacial Layering Oscillator Model (ILOM),…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
With molecular simulation for water and a tunable hydrophobic substrate, we apply the instantaneous interface construction [A. P. Willard and D. Chandler, J. Phys. Chem. B, 114, 1954 (2010)] to examine the similarity between a water-vapor…
The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it can form an intermediate recrystallized or amorphous region,…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
The air-water interface is a highly prevalent phase boundary with a far-reaching impact on natural and industrial processes. Water molecules behave differently at the interface compared to the bulk, exhibiting anisotropic orientational…
We use molecular dynamics computer simulations and nuclear magnetic resonance experiments to investigate the dynamics of water at interfaces of molecular roughness and low mobility. We find that, when approaching such interfaces, the…