A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back

Area of Science:

• Computational chemistry
• Materials science
• Physical chemistry

Background:

• Triglycerides exhibit complex liquid-solid transitions crucial for food and material science.
• Understanding crystallization mechanisms is key to controlling material properties.

Purpose of the Study:

• To develop and validate a multiscale simulation strategy for studying triglyceride liquid-solid transitions.
• To analyze the nucleation and growth of crystalline order in triglycerides.

Main Methods:

• A multiscale approach combining coarse-grained (CG) and atomistic simulations.
• Parameterization of the CG model using reference atomistic simulations.
• Development and validation of a reverse mapping procedure from CG to atomistic models.
• Analysis of crystallization properties including nucleation and growth dynamics.

Main Results:

• The multiscale strategy effectively models the liquid-solid transition of triglycerides.
• The reverse mapping procedure accurately reconstructs atomistic models, validated by experimental data.
• Key properties governing nucleation and growth of crystalline order were analyzed.

Conclusions:

• The proposed multiscale simulation strategy is a viable tool for studying triglyceride crystallization.
• This approach provides a pathway to predict and control the solid-state properties of triglycerides.