Superstructure Transformations in High-Temperature Intermetallic Nanolayers: Atomistic Simulation

Superstructure transformation processes in intermetallics have beenstudied at the atomistic scale using Monte Carlo algorithms within two dis-tinct models: two-body interactions Ising-like system and Analytic Bond-Order Potentials. The transformation from “in-plane” to “off-plane” L10 vari-ant in [001]-oriented FePt nano-layers was observed and analysed by analyt-ical calculations providing clear explanation of the origin of the process, aswell as by “rigid-lattice” and “off-lattice” Monte Carlo simulations showingthe kinetics of the superstructure transformation.

Tuning the Torsion Mechanical Properties of Carbon Nanotube by Feeding H2 Molecules

Carbon nanotubes (CNTs) have been proposed as one of the most promising materials for nanoelectro-mechanical system due to high elastic modulus, high failure strength and excellent resilience [1,. Recent development of many-body interaction [3, made possible realistic molecular dynamics (MD) simulations of carbon-made systems. We carried out such studies for carbon nanotubes under generic modes of mechanical load: axial compression, bending, and torsion. A singular behavior of the nanotube energy at certain levels of strain corresponds to abrupt change in morphology. In this letter, we report the torsional instability analysis of single wall carbon nanotube filled with hydrogen via molecular dynamics simulations. The simulations are carried out at a temperature 77K which previous study obtained the hydrogen storage inside CNT at this condition [A. C. Dillo. Here we use atomistic simulations to study a flexible surface narrow carbon nanotube with tube diameters 10.8 Å. According to conventional physisorption principles, the gas-adsorption performance of a porous solid is maximized when the pores are no larger than a few molecular diameters [8]. Under these conditions, the potential fields produced at the wall overlap to produce a stronger interaction force than that observed in adsorption on a simple plane. However, the mechanisms responsible for the adsorption and transportation of hydrogen in nanoporous solids or nanopores are not easily observed using experimental methods. As a result, the use of computational methods such as molecular dynamics (MD) or Monte Carlo (MC) simulations have emerged as the method of choice for examining the nanofluidic properties of liquids and gases within nanoporous materials [9,1. Several groups have performed numerical simulations to study the adsorption of water in CNTs [11-1, while others have investigated the diffusion of pure hydrocarbon gases and their mixtures through various SWNTs with diameters ranging from 2 ~ 8 nm [17-19] or the self-and transport diffusion coefficients of inert gases, hydrogen, and methane in infinitely-long SWNTs [20-21]. In general, the results showed that the transport rates in nanotubes are orders of magnitude higher than those measured experimentally in zeolites or other microporous crystalline solids. In addition, it has been shown that the dynamic flow of helium and argon atoms through SWNTs is highly dependent on the temperature of the nanotube wall surface [22]. Specifically, it was shown that the flow rate of the helium and argon atoms, as quantified in terms of their self-diffusion coefficients, increased with an increasing temperature due to the greater thermal activation effect. Previous MD simulations of the nanofluidic properties of liquids and gases generally assumed the nanoporous material to have a rigid structure. However, if the nanoporous material is not in fact rigid, the simulation results may deviate from the true values by several orders of magnitude. Several researchers have investigated the conditions under which the assumption of a rigid lattice is, or is not, reasonable [23, 24]. In general, the results showed that while the use of a rigid lattice was permissible in modeling the nanofluidic properties of a gas or liquid in an unconfined condition, a flexible lattice assumption was required when simulating the properties of a fluid within a constrained channel. Moreover, in real-world conditions, the thermal fluctuations of the CNT wall atoms impact the diffusive behavior of the adsorbed molecules, and must therefore be taken into account. This study performs a series of MD simulations to investigate the transport properties of hydrogen molecules confined within a narrow CNT with a diameter of 10.8 Å (~ 1 nm) at temperatures ranging from 100 ~ 800 K and particle loadings of 0.01~1 No/Å. To ensure the validity of the simulation results, the MD model assumes the tube to have a flexible wall. Hydrogen molecules are treated as spherical particles. In performing the simulations, the hydrogen molecules are assumed to have a perfectly spherical shape. In addition, the interactions between the molecule and the CNT wall atoms and the interactions between the carbon atoms within the CNT wall are modeled using the Lennard-Jones potential [25,2. The simulations focus on the hydrogen adsorption within the SWNT not adsorption in the interstices or the external surface of nanotube bundles.