Investigation of small inhibitor effects on methane hydrate formation in a carbon nanotube using molecular dynamics simulation.

In this work, we simulated water molecules in fixed and rigid (15,0) CNTs and the confined water molecules formed a hexagonal ice nanotube in the CNT. After the addition of methane molecules in the nanotube, the hexagonal structure of confined water molecules disappeared and were replaced by almost all the guest methane molecules. The replaced molecules formed a row of water molecules in the middle of the hollow space of the CNT.

Investigation of thermodynamics, and structural, dynamical, and electrical properties of polyoxometalate ionic liquid confined into carbon nanotubes during the melting process using molecular dynamics simulation.

Understanding the properties of ionic liquids confined into nano-pores is required to use ionic liquids for many applications such as electrolytes for energy storage in capacitors and solar cells. Recently, polyoxometalate ionic liquids have attracted much attention for their potential applications in electrochemistry, catalysis, and nanotechnology. In this work, we have performed MD simulations on 1-ethyl-3-methylimidazolium Keggin ([emim][PWO]) confined into armchair (20,20) CNTs to study the thermal properties and melting process.

Investigation of the thermal properties of phase change materials encapsulated in capped carbon nanotubes using molecular dynamics simulations.

Due to the high demand for clean, economic, and recyclable energy, phase change materials (PCMs) have received significant attention in recent years. To improve the performance of PCMs, they are confined in micro- and nano-capsules composed of organic or inorganic materials. In this study, encapsulated phase change material (EPCM) systems were constructed with paraffin molecules as the core material and capped carbon nanotubes (CNTs) as the shell.

Phase transitions in nanostructured water confined in carbon nanotubes by external electric and magnetic fields: a molecular dynamics investigation.

Applying electric and magnetic fields on water molecules confined in carbon nanotubes (CNTs) has important applications in cell biology and nanotechnology-based fields. In this work, molecular dynamics (MD) simulations were carried out to examine the probable phase transitions in confined water molecules confined in (14,0) CNTs at 300 K by applying different electric and magnetic fields in the axial direction. We have also studied some thermodynamics and structural properties of the confined water molecules in the different fields.