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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Published on: September 17, 2021

Fluctuating lattice-Boltzmann model for complex fluids.

Santtu T T Ollila1, Colin Denniston, Mikko Karttunen

  • 1Department of Applied Physics, Aalto University School of Science and Technology, P.O. Box 11000, FIN-00076 Aalto, Espoo, Finland. santtu.ollila@tkk.fi

The Journal of Chemical Physics
|February 17, 2011
PubMed
Summary
This summary is machine-generated.

We developed a lattice-Boltzmann model for nonideal fluids with thermal fluctuations, enabling accurate simulations of complex systems like polymer chains. This new model enhances fluid dynamics research by accurately capturing thermal effects and hydrodynamic interactions.

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Area of Science:

  • Computational physics
  • Fluid dynamics
  • Statistical mechanics

Background:

  • Lattice-Boltzmann (LB) models are widely used for fluid simulations.
  • Incorporating thermal fluctuations and nonideal equations of state into LB models remains a challenge.
  • Accurate modeling of hydrodynamic interactions is crucial for understanding complex fluids.

Purpose of the Study:

  • To develop and numerically test a lattice-Boltzmann model for nonideal fluids that incorporates thermal fluctuations.
  • To ensure temperature consistency across all length scales within the system.
  • To create a robust LB fluid model capable of acting as a heat bath for molecular dynamics simulations.

Main Methods:

  • Developed a momentum-conserving thermostat for the LB model, incorporating local stress tensor noise and system-wide shaking.
  • Implemented a consistent coupling scheme between the LB fluid and solid molecular dynamics objects.
  • Benchmarked the model using tests on the fluid itself and on a coarse-grained polymer chain.

Main Results:

  • Demonstrated temperature consistency across all length scales through local and global thermostatting.
  • Extended the model's validity to a broad range of sound velocities.
  • Achieved quantitative agreement between model predictions and theoretical results for single-chain diffusion.

Conclusions:

  • The developed LB model successfully incorporates thermal fluctuations and nonideal fluid behavior.
  • The model provides a reliable heat bath for molecular dynamics, expanding applicability to dense, strongly correlated systems.
  • This work offers a valuable tool for simulating complex fluids with high accuracy.