Thermal activation of ethylene glycol embedded in carbon nanotubes – Computer simulation study

• We present results of atomistic MD simulation of ethylene glycol embedded in carbon nanotubes.
• Deviation from exponential characteristic in dipolar relaxation was observed.
• Confined liquid exhibits considerably different thermal characteristic than bulk sample.
• Activation energy is significantly larger for confined liquid.

We performed all atoms molecular dynamics simulations of ethylene glycol embedded inside single walled (17,0) and (10,10) carbon nanotubes, as well as bulk ethylene glycol, to study the influence of the spatial constraints and interaction between the embedded molecules and internal surface of the nanotubes on thermal activation of the system and deviation from purely Debye relaxation characteristic observed in bulk ethylene glycol liquid.