Showing papers by "Sarith P. Sathian published in 2021"
TL;DR: In this article, the authors focus on the slip and flow rates of water through CNTs and the factors influencing them and discuss the key sources of discrepancies in water flow rate and suggest directions for future study.
Abstract: The intriguing mass transport properties of carbon nanotubes (CNTs) have received widespread attention, especially the rapid transport of water through CNTs due to their atomically smooth wall interiors. Extensive research has been dedicated to the comprehension of various aspects of water flow in contact with CNTs, the most prominent ones being the studies on slip and flow rates. Experimental and computational studies have confirmed an enhanced water flow rate through this graphitic nanoconfinement. However, a quantitative agreement has not yet been attained. These disparities coupled with incomplete knowledge of the mechanisms of water transport at nanoscale regimes are hindering the possibilities to integrate CNTs in numerous nanofluidic applications. In the present review, we focus on the slip and flow rates of water through CNTs and the factors influencing them. We discuss the key sources of discrepancies in water flow rate and suggest directions for future study.
20 citations
TL;DR: In this paper, the authors performed molecular dynamics simulations to examine water and ion conduction through hourglass shaped nanopores created from carbon nanotubes (CNTs) of chirality (6,6), (8,8), and (10,10) in combination with carbon nanocones of half cone angles 41.8°, 30.0°, 19.45°, 9.6° and 0.
16 citations
TL;DR: In this article, the Kapitza resistance at the water-carbon nanotube interface with water on the inside of the carbon nanotubes was investigated using molecular dynamics simulations.
Abstract: The Kapitza resistance (Rk) at the water-carbon nanotube (CNT) interface, with water on the inside of the nanotube, was investigated using molecular dynamics simulations We propose a new equilibrium molecular dynamics (EMD) method, also valid in the weak flow regime, to determine the Kapitza resistance in a cylindrical nanoconfinement system where nonequilibrium molecular dynamics (NEMD) methods are not suitable The proposed method is independent of the correlation time compared to Green-Kubo-based methods, which only work in short correlation time intervals Rk between the CNT and the confined water strongly depends on the diameter of the nanotube and is found to decrease with an increase in the CNT diameter, the opposite to what is reported in the literature when water is on the outside of the nanotube Rk is furthermore found to converge to the planar graphene surface value as the number of water molecules per unit surface area approaches the value in the graphene surface and a higher overlap of the vibrational spectrum A slight increase in Rk with the addition of the number of CNT walls was observed, whereas the chirality and flow do not have any impact
11 citations
TL;DR: In this article, molecular dynamic simulations and experiments have been performed to investigate the evaporation behavior of a liquid droplet in the presence of nanoparticles on a smooth, heated flat plate.
8 citations
TL;DR: In this paper, a three-dimensional molecular dynamics simulation of a rarefied gas flow confined between two parallel solid walls has been carried out to study the gas transport behavior in nanoscale pressure-driven flows.
2 citations
TL;DR: In this paper, a coarse-grained molecular dynamics study was conducted to investigate the anomaly in a solvated protein's rotational dynamics confined using a representative solid matrix, and the concept of persistence time, the characteristic time of structural reordering in liquids, was used to compute the solvent's local viscosity.
Abstract: Viscosity variation of solvent in local regions near a solid surface, be it a biological surface of a protein or an engineered surface of a nanoconfinement, is a direct consequence of intermolecular interactions between the solid body and the solvent. The current coarse-grained molecular dynamics study takes advantage of this phenomenon to investigate the anomaly in a solvated protein's rotational dynamics confined using a representative solid matrix. The concept of persistence time, the characteristic time of structural reordering in liquids, is used to compute the solvent's local viscosity. With an increase in the degree of confinement, the confining matrix significantly influences the solvent molecule's local viscosity present in the protein hydration layer through intermolecular interactions. This effect contributes to the enhanced drag force on protein motion, causing a reduction in the rotational diffusion coefficient. Simulation results suggest that the direct matrix-protein non-bonded interaction is responsible for the occasional jump and discontinuity in orientational motion when the protein is in very tight confinement.
1 citations