Mechanical Response of Aluminosilicate Nanotubes under Compression

Abstract

The mechanical response of aluminosilicate nano tubes (imogolite) under compression is investigated by means of classical molecular dynamics simulations using the CLAYFF potential. Using the uncompressed length L-0, when there is no strain, to describe each nanotube, we have found that imogolite tends to coil for L-0 > 15 nm to prevent the failure of the nanotube. The simulation also shows that the nanotubes do not break under stress for L-0 >= 100 nm. Hence, the imogolite is a very flexible nanotube, which has been observed with lengths up to 500 nm. Finally, we can report a Young modulus of the order of 200 GPa, which is relatively independent of L-0.Fondo Nacional de Investigaciones Cientificas y Tecnologicas (FONDECYT, Chile) 3140526 1150718 1160639 113027

Bending energy of 2D materials: graphene, MoS2 and imogolite

“…18,[44][45][46][47] Finally, in order to model imogolite atoms we used the CLAYFF potential, 48 since it has been proven to be adequate to model this aluminosilicate nanotube. 20,21,49,50 The CLAYFF potential, developed by Cygan et al, 48 incorporates the charges of every single atom, the van der Waals interactions, a harmonic potential for the O-H group stretching, and harmonic stretching for the angles between Al-O-H and Si-O-H. The band structure calculations were obtained with the VASP package.…”

Structure and Dynamics of Water Confined in Imogolite Nanotubes

“…To describe the interactions of the nanotube, we relied on the CLAYFF force field, 26 which has been extensively used in the literature. 12,17,20 Water was described in the flexible…”

“…Several studies also focused on computing vibrational spectra 5,8,9 and studying the energetics and dynamics of the rolling of the nanotubes themselves. [10][11][12] Finally, other works have pointed at more complex aspects, such as defects 3 and deformation or hexagonalisation of the nanotubes. 5,13,14 Because adsorption on the outer surface of the nanotubes depends strongly on experimental conditions affecting the bundling of the nanotubes, and therefore the spacing between them, we will focus in the present work on the adsorption and behavior of water confined inside imogolite nanotubes.…”

Structure and Dynamics of Water Confined in Imogolite Nanotubes

“…To describe the interactions of the nanotube, we relied on the CLAYFF force field, 26 which has been extensively used in the literature. 12,17,20 Water was described in the flexible Single-Point Charge (fSPC) model, 27 which is naturally suited for coupling with CLAYFF. CLAYFF is a general force field developed to model clay minerals, that have the same chemical nature of the imogolite.…”

“…Several studies also focussed on computing vibrational spectra 5,8,9 and studying the energetics and dynamics of the rolling of the nanotubes themselves. [10][11][12] Finally, other works have pointed to more complex aspects, such as defects 3 and deformation or hexagonalisation of the nanotubes. 5,13,14 Because adsorption on the outer surface of the nanotubes depends strongly on experimental conditions affecting the bundling of the nanotubes, and therefore the spacing between them, we will focus in the present work on the adsorption and behavior of water confined inside imogolite nanotubes.…”