相关论文: Molecular dynamic simulation on the density of tit…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…
Nanofluidics is an emerging field offering innovative solutions for energy harvesting and desalination. The efficiency of these applications depends strongly on liquid-solid slip, arising from a favorable ratio between viscosity and…
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 interfacial thermal conductance (Kapitza conductance) between a TiO2 nanoparticle and water is investigated using transient non-equilibrium molecular dynamics. It is found that Kapitza conductance of TiO2 nanoparticles is one order of…
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 propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
The aim of the paper is the study of fluid mixtures in nanotubes by the methods of continuum mechanics. The model starts from a statistical distribution in mean-field molecular theory and uses a density expansion of Taylor series. We get a…
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecular dynamics simulations, an adsorption of water molecules…
Nanofluids are suspensions of nanoparticles in a base heat-transfer liquid. They have been widely investigated to boost heat transfer since they were proposed in the 1990's. We present a statistical correlation analysis of experimentally…
The surface impact and collisions of particle-laden nanodrops are studied using molecular dynamics computer simulations. The drops are composed of Lennard- Jones dimers and the particles are rigid spherical sections of a cubic lattice, with…
Bulk water presents a large number of crystalline and amorphous ices. Hydrophobic nanoconfinement is known to affect the tendency of water to form ice and to reduce the melting temperature. However, a systematic study of the ice phases in…
We present a molecular dynamics study of the flow of rigid spherical nanoparticles in a simple fluid. We evaluate the viscosity of the dispersion as a function of shear rate and nanoparticle volume fraction. We observe shear thinning…
Degradation in performances of air conditioners and refrigerators is caused by a frost formation and adhesion on the surface. In the present study, by means of the classical molecular dynamics simulation, we investigate how and how much the…
Precise control over the flow behavior of liquids is a critical problem and is demanding for multifaceted applications. Introducing surface-engineered nanoparticles into the liquid can tune the flow behavior. However, the extent of…
We perform molecular dynamics simulations to understand the translational and rotational diffusion of Janus nanoparticles at the interface between two immiscible fluids. Considering spherical particles with different affinity to fluid…
Continuum simulation is employed to study ion transport and fluid flow through a nanopore in a solid-state membrane under an applied potential drop. Results show the existence of concentration polarization layers on the surfaces of the…
Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$\epsilon_{Flex}$ model, which offers an enhanced…
Lipid-based drug delivery systems are considered as promising vehicles for hydrophobic drug compounds. Lipid distribution within the droplet can affect drug loading capacity in these carriers. It is extremely challenging to determine the…
Fully atomistic molecular dynamics simulations were carried out to investigate how a liquid-like water droplet behaves when into contact with a nanopore formed by carbon nanotube arrays. We have considered different tube arrays, varying the…
Nanoscale confinement of molecules in a fluid can result in enhanced viscosity, local fluidic order, or collective motion. Confinement also affects ion transport and/or the rate and equilibrium concentration in a chemical reaction, all of…