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We investigate the properties of water along the liquid/vapor coexistence line in the supercooled regime down to the no-man's land. Extensive molecular dynamics simulations of the TIP4P/2005 liquid/vapor interface in the range 198 -- 348 K…
Using molecular dynamics simulations, we study the motion of a closely fitting nanometer-size solid sphere in a fluid-filled cylindrical nanochannel at low Reynolds numbers and for a wide range of fluid-solid interactions corresponding to…
The passage of single air bubbles through the horizontal interface between miscible viscoplastic and Newtonian fluids, considering various combinations of densities and viscosities for the fluid layers, is studied computationally. The…
We examine the applicability of various model profiles for the liquid/vapor interface by X-ray reflectivities on water and ethanol and their mixtures at room temperature. Analysis of the X-ray reflecivities using various density profiles…
Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range…
We collected literature data of thermal conductivity experimentally measured in ethylene glycol-based nanofluids and investigated the influence of concentration, temperature and nanoparticle size. We implemented statistical linear…
We have studied the pressure and temperature dependence of solubility of nitrogen in methane and ethane using vapor-liquid equilibrium simulations of binary mixtures of nitrogen in methane and ethane for a range of pressures between 1.5 atm…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
Interfacial thermal transport is a critical bottleneck in nanoscale systems, where heat dissipation and energy efficiency are strongly modulated by molecular ordering at solid-liquid boundaries. Here, using atomistic simulations of…
The adsorption of anions from aqueous solution on the air/water interface controls important heterogeneous chemistry in the atmosphere and is thought to have similar physics to anion adsorption at hydrophobic interfaces more generally.…
Recently, ultra-small-diameter Single Wall Nano Tubes with diameter of $ \sim 0.4 nm$ have been produced and many unusual properties were observed, such as superconductivity, leading to a transition temperature $T_c\sim 15^oK$, much larger…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
We use systematic 8 ns ab initio molecular dynamics (AIMD) to study the structure and dynamics of water in bulk, and close to both hydrophobic and hydrophilic (carbonyl) groups of tetramethylurea (TMU). We observe crossovers in the…
An overview is presented of the various phases predicted to occur when gases are absorbed within a bundle of carbon nanotubes. The behavior may be characterized by an effective dimensionality, which depends on the species and the…
Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…
We demonstrate a facile and scalable technique, rotational freezing, to produce porous tubular ceramic supports with radially aligned porosity. The method is based on a conventional ice-templating process in a rotatory mold and demonstrated…
Thin layers of water on biomolecular and other nanostructured surfaces can be supercooled to temperatures not accessible with bulk water. Chen et al. [PNAS 103, 9012 (2006)] suggested that anomalies near 220 K observed by quasi-elastic…
Recent success in synthesizing thermally stable nanofluids at low costs is a significant breakthrough in the evolution of volumetric absorption based solar thermal systems. However, we have yet not been able to clearly identify the range of…
Annealing of crystalline multilayers composed of two miscible elements usually causes interfacial mixing of the constituent atoms, possibly leading to the formation of binary alloys at the interfaces. Magnetron sputtered c-Ni/a-Zr…
The structure of an adsorption octadecanamide film at the planar toluene-water interface is studied by X-ray reflectometry using synchrotron radiation with photon energy of 15 keV. The electron density (polarizability) profiles, according…