Related papers: Water adsorption in ultrathin silica nanotubes
We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
Microemulsion (water-in-oil) methods enable the encapsulation of individual nanoparticles into SiO2 spheres. The major drawbacks of this method, when applied for silica encapsulation of anisotropic nanorods (NRs), are a spatially unequal…
The thermodynamics of adsorption of light alkanes and alkenes (CH4, C2H6, C2H4, C3H8, and C3H6) in single-walled carbon nanotube bundles is studied by configurational-bias grand canonical Monte Carlo simulation. The bundles consist of…
We investigated the vibrational dynamics and the structural relaxation of water nanoconfined in porous silica samples with pore size of 4 nm at different levels of hydration and temperature. We used as spectroscopic technique the…
We report on simulations and measurements of the optical absorption of silicon nanowires (NWs) versus their diameter. We first address the simulation of the optical absorption based on two different theoretical methods : the first one,…
The ability to integrate carbon nanotubes, especially single-walled carbon nanotubes, seamlessly onto silicon would expand the range of applications considerably. Though direct integration using chemical vapor deposition is the simplest…
The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical [density functional theory (DFT)] and experimental [Scanning Tunneling Microscopy (STM),…
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD SiO_2…
The search or design of silicon nanostructures similar to their carbon analogues has attracted great interest recently. In this work, density functional calculations are performed to systematically study a series of finite and infinite…
Recently unusual properties of water in single-walled carbon nanotubes (CNT) with diameters ranging from 1.05 nm to 1.52 nm were observed. It was found that water in the CNT remains in an ice-like phase even when the temperature ranges…
First detections of thermal water vapor absorption lines have been made toward Orion IRc2 using the Short Wavelength Spectrometer (SWS) on board the Infrared Space Observatory (ISO). Grating spectra covering wavelengths 25-45 micron yield…
The nucleation and structure of silicon nanocrystals formed by different preparation conditions and silicon concentration (28 - 70 area %) have been studied using Transmission Electron Microscopy (TEM), Energy Filtered TEM (EFTEM) and…
Assembling nanostructured building blocks into network materials unlocks macroscopic properties inaccessible with monolithic solids, notably toughness and tolerance to electrochemical alloying. A method is reported for large-scale,…
An aqueous suspension of silica nanoparticles or nanofluid can alter the wettability of surfaces, specifically by making them hydrophilic and oil-repellent under water. Wettability alteration by nanofluids have important technological…
Hypothesis: We test whether the wettability of nanoparticles (NPs) straddling at an air/water surface or oil/water interface can be extrapolated from sessile drop-derived macroscopic contact angles (mCAs) on planar substrates, assuming that…
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…
The structure of the transient layer at the interface between air and the aqueous solution of silica nanoparticles with the size distribution of particles that has been determined from small-angle scattering has been studied by the X-ray…
The structure of water confined in MCM41 silica cylindrical pores is studied to determine if confined water really is simply a version of the bulk liquid which can be substantially supercooled without crystallisation. A combination of total…