Parameterizing the Morse Potential for Coarse-Grained Modeling of Blood Plasma

Area of Science:

• Computational fluid dynamics
• Biophysics
• Materials science

Background:

• Simulating complex fluids like blood requires coupling molecular and macroscopic scales.
• Existing models struggle to bridge these disparate spatiotemporal scales.

Purpose of the Study:

• To develop a coarse-grained (CG) particle model for simulating blood flow.
• To accurately reproduce blood's viscous flow properties and dynamics.

Main Methods:

• Modified the Morse potential, typically used in Molecular Dynamics.
• Parameterized the model with effective mass scales to match blood's physical properties.
• Employed an inverse-problem approach to optimize micro parameters for macro quantities.

Main Results:

• The CG particle model successfully reproduced blood density, pressure, viscosity, and compressibility.
• Model predictions favorably compared to classic viscous flow solutions (e.g., Poiseuille and Couette flows).
• The model effectively bridges macroscopic and cellular scales in blood flow simulations.

Conclusions:

• The developed CG particle model is suitable for simulating viscous blood flow dynamics.
• This approach offers an advantage over continuum models by handling cellular-scale dynamics.
• The study demonstrates a viable multiscale simulation strategy for complex biological fluids.