van der Waals Interactions on the Mesoscale: Open-Science Implementation, Anisotropy, Retardation, and Solvent...

Area of Science:

• Mesoscale science
• Materials science
• Physical chemistry

Background:

• Self-assembly of heterogeneous systems relies on long-range forces, particularly van der Waals interactions.
• Mesoscale architectures often comprise optically and morphologically anisotropic components like DNA, collagen, and carbon nanotubes.
• Accurate calculation of interaction forces, torques, and energies is crucial for understanding and designing these systems.

Purpose of the Study:

• To develop and implement a computational tool for calculating van der Waals interactions in mesoscale systems.
• To provide insights into the assembly of diverse organic and inorganic materials.
• To facilitate rational mesoscale design by mapping interaction properties.

Main Methods:

• Implementation of the mesoscale Lifshitz theory for van der Waals interactions.
• Consideration of solvent and temperature effects, retardation, and material anisotropy.
• Application to cylindrical and planar interaction geometries.

Main Results:

• The Gecko Hamaker software enables sophisticated analysis of organic/inorganic systems.
• Calculated interactions exhibit a wide range of magnitudes and retardation rates.
• DNA interactions reveal an imprint of base pair composition, and SWCNT interactions show nonmonotonicity.

Conclusions:

• The mesoscale Lifshitz theory and its software implementation are valuable for studying complex material interactions.
• Understanding van der Waals forces is key to controlling self-assembly in advanced materials.
• This work facilitates the rational design of novel mesoscale architectures.