Molecularly informed field-theoretic models of confined fluids

Area of Science:

• Computational materials science
• Soft matter physics
• Polymer science

Background:

• Complex fluids in confined geometries are crucial for applications like membranes and lubricants.
• Existing computational methods (particle-based, field-theoretic) have limitations in scale, accuracy, and chemical specificity.
• There is a need for advanced simulation techniques to study confined complex fluids effectively.

Purpose of the Study:

• To extend a multiscale framework for simulating complex fluids in confined geometries.
• To address the limitations of current particle-based and field-theoretic simulation approaches.
• To enable accurate and efficient modeling of confined polymer formulations.

Main Methods:

• Utilizing atomistic molecular dynamics (MD) simulations to parameterize coarse-grained field-theoretic models.
• Developing a multiscale framework that integrates atomistic and coarse-grained simulations.
• Applying the framework to confined Gaussian fluids for validation and to diblock copolymer/dodecane solutions between iron oxide surfaces.

Main Results:

• Validated a multiscale coarse-graining methodology for confined fluids.
• Demonstrated the framework's ability to handle complex polymer solutions in confined environments.
• Examined the influence of diblock concentration and length on adsorbed film structure.

Conclusions:

• The extended multiscale framework effectively simulates complex fluids in confined geometries.
• This approach bridges atomistic detail with mesoscale modeling, overcoming limitations of existing methods.
• The methodology offers broad implications for accelerating materials design in confined systems.