相关论文: Molecular dynamics simulation of nanocolloidal amo…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles in aqueous solution, of diameter 4.4 nm with four different background electrolyte concentrations, to extract the mean force acting between the…
The structure and interactions of coated silica nanoparticles have been studied in water using molecular dynamics simulations. For 5 nm diameter amorphous silica nanoparticles we studied the effects of varying the chain length and grafting…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
To prevent the flocculation and phase separation of nanoparticles in solution, nanoparticles are often functionalized with short chain surfactants. Here we present fully-atomistic molecular dynamics simulations which characterize how these…
This study utilizes molecular dynamics simulations to scrutinize the influence of type and volume fraction of nanoparticle on the density of nanofluids, i.e. silver (as a hydrophilic case) and titanium dioxide (as a hydrophobic case)…
The question of if silica nanoparticles can enhance the ionic conductivity of a polymer electrolyte above its crystallization temperature has remained unclear for the two decades following the first experiments on these systems. We use…
The accurate characterization of electrical double layer properties of nanoparticles is of fundamental importance for optimizing their physicochemical properties for specific biotechnological and biomedical applications. In this article, we…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
The effect of silica nanoparticles on transient microemulsion networks made of microemulsion droplets and telechelic copolymer molecules in water is studied, as a function of droplet size and concentration, amount of copolymer, and…
Interactions between silica surfaces across isopropanol solutions are measured with colloidal probe technique based on atomic force microscope. In particular, the influence of 1:1 electrolytes on the interactions between silica particles is…
The mobility of water molecules confined in a silica pore is studied by computer simulation in the low hydration regime, where most of the molecules reside close to the hydrophilic substrate. A layer analysis of the single particle dynamics…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
This study presents a comprehensive computational investigation of the vibration density of states (VDOS) of a silica nanopore, systematically evaluating a range of force fields against inelastic neutron scattering results. We analyze the…
We investigate by scattering techniques the structure of water-based soft composite materials comprising a crystal made of Pluronic block-copolymer micelles arranged in a face-centered cubic lattice and a small amount (at most 2% by volume)…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
We study the potential of mean force (PMF) between atomistic silica and gold nanoparticles in the vacuum by using molecular dynamics simulations. Such an investigation is devised in order to fully characterize the effective interactions…
The main objective of the present study is to investigate the effect of adding nanoparticles at different concentrations and sizes to boiling distilled water on the nucleate pool boiling heat transfer performance. The major studied…
In order to detect the effect of the surface charge discreteness on the properties at the solid-liquid interface, molecular dynamics simulation model taking consideration of the vibration of wall atoms was used to investigate the ion and…
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…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…