Eutectic formation analysis of amino acid mixtures using molecular dynamics simulations

Area of Science:

• Physical Chemistry
• Materials Science
• Computational Chemistry

Background:

• Eutectic mixtures are crucial in various applications, but their formation mechanisms require detailed understanding.
• Molecular dynamics (MD) simulations offer a powerful tool to investigate these mechanisms at the atomic level.

Purpose of the Study:

• To elucidate the mechanism of eutectic formation in specific mixtures using MD simulations.
• To differentiate the molecular behavior between eutectic-forming and non-eutectic-forming mixtures.

Main Methods:

• Computer-aided molecular dynamics (MD) simulations were employed.
• Experimental results guided the simulation parameters and validation.
• Analysis included kinetic and potential energy changes, Coulomb interaction energies, self-diffusion constants, and radial distribution functions.

Main Results:

• Mixtures containing the carbobenzoxy (CBZ) group formed transparent eutectic melts.
• Non-CBZ group mixtures failed to form eutectic melts.
• MD simulations showed a greater increase in kinetic energy than potential energy for eutectic mixtures upon heating.
• Eutectic mixtures exhibited decreased Coulomb interaction energies and enhanced molecular mobility, confirmed by increased self-diffusion constants.
• Radial distribution functions indicated a solid-to-liquid phase transition in eutectic systems.

Conclusions:

• The presence of the CBZ group is critical for eutectic melt formation in these systems.
• Enhanced molecular mobility and specific energy dynamics characterize eutectic formation.
• MD simulations with periodic boundary conditions are reliable for studying eutectic mechanisms.