Interaction of fluids with physically patterned solid surfaces.

Area of Science:

• Computational physics and chemistry
• Materials science and surface science

Background:

• Understanding fluid-atom interactions with solid surfaces is crucial in various scientific fields.
• Patterned surfaces introduce complex geometries that are challenging to model using traditional methods.
• Existing models often require significant computational resources for simulating fluid behavior on such surfaces.

Purpose of the Study:

• To derive accurate and computationally efficient coarse-grained potentials for fluid-solid interactions.
• To model interactions with substrates featuring cylindrical pillars, rectangular pillars, and rectangular grooves.
• To provide versatile potentials applicable to simulation studies of fluids on patterned surfaces.

Main Methods:

• Development of coarse-grained potentials based on pairwise Lennard-Jones (LJ) (12-6) interactions.
• Derivation of potentials for specific surface geometries: pillars (cylindrical, rectangular) and grooves (rectangular).
• Formulation of simplified potential forms for large features and investigation of potential truncation for efficiency.

Main Results:

• Successfully derived coarse-grained potentials for fluid interactions with patterned solid substrates.
• The derived potentials accurately represent the full summation of LJ (12-6) interactions.
• Simplified and truncated potential forms were developed, offering computational advantages with retained accuracy.

Conclusions:

• The developed coarse-grained potentials provide a robust framework for simulating fluid behavior on patterned surfaces.
• These potentials bridge the gap between atomistic detail and large-scale simulations, enabling the study of complex phenomena.
• The simplified and truncatable nature of the potentials enhances their applicability in computational studies.