Search

Over the last few years, significant efforts have been devoted to exploring the capabilities of carbon based structures for gas separation and filtration. In the present study the layering behavior of carbon dioxide transported through carbon nanoscrolls is examined through molecular dynamics simulations. The layering arrangements are investigated for carbon nanoscrolls with intralayer distances spanning from 4.2 to 8.3 Å at temperature of 300 K and pressures ranging from 5 to 20 bars. Characteristic layering structures are developed around the internal and external surfaces of the nanoscroll for all the examined cases. It is shown that the number of layers, their relative strength, and the starting point of bifurcation phenomena vary as a function of the nanoscrolls' intralayer distance, scroll's core radius, CO2 density, and gas structure interactions. It is also shown that the number of carbon dioxide molecules adsorbed per scroll's carbon particles is a function of the scroll's surface-to-volume ratio and is maximized under certain structural configurations. [ABSTRACT FROM AUTHOR]

This paper investigates the combined effects of surface stiffness κ and wall particles' mass mw on the slip length. It aims to enhance our understanding of the momentum and energy transfer across solid-liquid interfaces. Elastic spring potentials are employed to simulate the thermal solid walls and model the surface stiffness κ. The thermal oscillation amplitude is primarily dictated by values of stiffness, whereas the oscillating frequency is proportional to √ κ/mw. It is shown that for cases with variable wall mass the relation of slip length and thermal oscillating frequencies can be approximated by a "master" curve according to which the length initially increases, then approaches a peak value, and afterwards is reduced toward an asymptotic value. [ABSTRACT FROM AUTHOR]

The paper investigates the effects of surface stiffness on the slip process aiming to obtain a better insight of the momentum transfer at nanoscale. The surface stiffness is modeled through the stiffness, κ, of spring potentials, which are employed to construct the thermal walls. It is shown that variations of stiffness, κ, influence the slip mechanism either toward slip or stick conditions. Increasing the values of κ alters the oscillation frequency and the mean displacement of the wall particles toward higher and lower values, respectively. Our results suggest that the amount of slip produced as a function of stiffness follows a common pattern that can be modeled through a fifth-order polynomial function.