Does Local Structure Bias How a Crystal Nucleus Evolves?

Area of Science:

• Materials Science
• Physical Chemistry
• Chemical Engineering

Background:

• Crystallization is crucial in science and technology, with nucleation being a key research area.
• Previous studies often overlooked the coupling between molecular dynamics of crystal nuclei and local structures.
• Recent experiments suggest this coupling may occur, highlighting a gap in scientific understanding.

Purpose of the Study:

• To investigate the nucleation of single and multicomponent crystals, specifically ice and mixed gas hydrates.
• To determine if local structures can bias the molecular-level dynamics of individual crystal nuclei.
• To reveal new aspects of crystallization behavior and their implications.

Main Methods:

• Probing the nucleation processes of ice and mixed gas hydrates.
• Utilizing computational and experimental techniques to observe molecular dynamics on a nanosecond timescale.
• Analyzing the influence of local structures on the evolution of nascent crystal phases.

Main Results:

• Established that local structures can bias the evolution of nascent crystal phases.
• Observed that this bias occurs on a nanosecond timescale, affecting crystal motif appearance/disappearance.
• Demonstrated that structural biases are likely prevalent in various crystallization processes beyond ice and gas hydrates.

Conclusions:

• Local structures play a significant role in biasing crystal nucleation dynamics.
• This finding provides a new perspective for interpreting existing computational and experimental crystallization data.
• Identified future research opportunities in understanding structurally biased dynamics in crystallization.