Density functional theory and simulations of colloidal triangular prisms

Area of Science:

• * Soft Matter Physics
• * Materials Science
• * Computational Chemistry

Background:

• * Nanoparticle shape significantly influences self-assembly and material properties.
• * Understanding shape-dependent liquid crystal behavior is crucial for designing advanced materials.
• * Fundamental Measure Density Functional Theory (FMT) is a key tool for predicting phase behavior.

Purpose of the Study:

• * To investigate the impact of rod-like triangular prism cross-sections on liquid crystal phase behavior.
• * To implement and evaluate a novel 0D version of FMT (0D-FMT) against existing theories.
• * To compare the phase behavior of triangular prisms with other shapes like spherocylinders and square prisms.

Main Methods:

• * Monte Carlo computer simulations were employed to model particle interactions.
• * A 0D version of Fundamental Measure Density Functional Theory (0D-FMT) was implemented and tested.
• * Onsager theory with Parsons-Lee correction was used as a comparative theoretical framework.

Main Results:

• * The 0D-FMT did not outperform the Tarazona and Rosenfeld version of FMT (TR-FMT).
• * Both FMT versions showed better performance than the Parsons-Lee theory in predicting phase behavior.
• * Triangular prisms exhibited a larger stability regime for the smectic phase compared to spherocylinders and square prisms.

Conclusions:

• * The tested 0D-FMT implementation requires further refinement for accurate predictions.
• * Fundamental Measure Density Functional Theory offers a more accurate approach than simpler theories for these systems.
• * Rod-like triangular prisms enhance smectic phase stability, offering new possibilities for liquid crystal material design.