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Updated: Jun 14, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Multiscale modeling and simulation for polymer melt flows between parallel plates.

Shugo Yasuda¹, Ryoichi Yamamoto

¹Department of Chemical Engineering, Kyoto University, Kyoto 615-8510, Japan. yasuda@cheme.kyoto-u.ac.jp

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|April 7, 2010

Summary

This study simulates polymer melt flow using molecular dynamics and computational fluid dynamics. Results show unique flow behaviors including shear thinning and distinct rheological regimes based on Deborah numbers.

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Last Updated: Jun 14, 2026

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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

Area of Science:

Polymer Physics
Rheology
Computational Fluid Dynamics

Background:

Understanding polymer melt flow is crucial for material processing.
Traditional fluid dynamics models often fail to capture complex polymer behaviors.

Purpose of the Study:

To simulate and analyze the flow behaviors of short-chain polymer melts.
To investigate creep, pressure-driven, and oscillating flow scenarios.

Main Methods:

Hybrid simulation combining molecular dynamics and computational fluid dynamics.
Analysis of creep/recovery, pressure-driven, and oscillating plate flows.

Main Results:

Demonstrated delayed elastic deformation in creep and elastic recovery.
Observed shear-thinning effects leading to non-Newtonian velocity profiles.
Identified three rheological regimes (viscous fluid, viscoelastic liquid, viscoelastic solid) in oscillating flows.

Conclusions:

Polymer melts exhibit complex viscoelastic behaviors not seen in Newtonian fluids.
Shear thinning significantly alters flow profiles and boundary layer thickness.
Local Deborah number dictates the transition between different rheological regimes.