相关论文: Equilibrium structures and flows of polar and nonp…
When fluids are confined in nanopores, many of their properties deviate from bulk. These include bulk modulus, or compressibility, which determines the mechanical properties of fluid-saturated porous solids. Such properties are of…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
Motivated by recent experiments on electronic transport through a carbon nanotube, we investigate the role of the intra- and inter-orbital Coulomb interactions on the temperature evolution of the conductance. It is shown that small amount…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
Water nanoconfinement is known to occur inside material void spaces, such as 2D confinement between surfaces, 1D confinement inside nanotubes, and variable-dimension confinement inside nanoporous materials. In the present work we…
Temperature dependence of electrical resistance of single-walled carbon nanotube (SWCNTs)/epoxy nanocomposites, which is characterized by a temperature coefficient of resistance (TCR), is experimentally investigated. In the existing…
A multicomponent extension of our recent theory of simple fluids [ U.M.B. Marconi and S. Melchionna, Journal of Chemical Physics, 131, 014105 (2009) ] is proposed to describe miscible and immiscible liquid mixtures under inhomogeneous, non…
Systems under external confinement and constraints often show interesting properties. In this thesis, we study some systems under external confinement. We begin by finding out the probability distribution of end-to-end separation of a Worm…
Strongly confined active liquids are subject to unique hydrodynamic interactions due to momentum screening and lubricated friction by the confining walls. Using numerical simulations, we demonstrate that 2D dilute suspensions of fore-aft…
We report here a molecular dynamics simulation study on water and aqueous LiCl solutions confined in 1.6 nm cylindrical pores of silica to investigate a dynamical cross-over, observed earlier experimentally, wherein LiCl slows down confined…
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…
We investigated the equilibrium properties of a one-dimensional system of classical particles which interact in pairs through a bounded repulsive potential with a Gaussian shape. Notwithstanding the absence of a proper fluid-solid phase…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
A method is introduced to isolate and measure the electrical transport properties of individual single-walled carbon nanotubes (SWNTs) aligned on an ST-cut quartz, from room temperature down to 2 K. The diameter and chirality of the…
Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a methane gas phase. The direct coexistence technique is used…
Three kinds of the response mechanisms to the external pressure have been found for double-walled carbon nanotube (DWNT) bundle, depending strongly on their average radius and symmetry. The small-diameter DWNT bundle undergoes a small…
The world of nanoscales in fluidics is the frontier where the continuum of fluid mechanics meets the atomic, and even quantum, nature of matter. While water dynamics remains largely classical under extreme confinement, several experiments…
MD simulations based on an empirical potential energy surface were used to study the nucleation of bamboo-like carbon nanotubes (BCNTs). The simulations reveal that inner walls of the bamboo structure start to nucleate at the junction…
We propose a simple microscopic model of molecular dynamics simulation to study orientational glass in three dimensions. We present simulation results for mixtures of mildly anisotropic particles and spherical impurities. We realize fcc…
We investigate nanoflows through dilute disordered media by means of joint lattice Boltzmann (LB) and molecular dynamics (MD) simulations -- when the size of the obstacles is comparable to the size of the flowing particles -- for randomly…