# Synchronized molecular dynamics simulation via macroscopic heat and momentum transfer: an application to polymer lubrication

@article{Yasuda2014SynchronizedMD,
title={Synchronized molecular dynamics simulation via macroscopic heat and momentum transfer: an application to polymer lubrication},
author={Shugo Yasuda and Ryoichi Yamamoto},
journal={arXiv: Soft Condensed Matter},
year={2014}
}
• Published 7 January 2014
• Physics, Engineering
• arXiv: Soft Condensed Matter
The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid elements to calculate the local stresses and temperatures and are synchronized at certain time intervals to satisfy the macroscopic heat- and momentum- transport equations. This method is applied to the lubrication of a polymeric liquid composed of short chains…

## Figures and Tables from this paper

### Synchronized molecular-dynamics simulation for the thermal lubrication of a polymeric liquid between parallel plates

• Engineering, Materials Science
• 2015
The Synchronized Molecular-Dynamics simulation which was recently proposed by authors [Phys. Rev. X {\bf 4}, 041011 (2014)] is applied to the analysis of polymer lubrication between parallel plates.

### Synchronized Molecular-Dynamics Simulation of the Thermal Lubrication of an Entangled Polymeric Liquid

A qualitative difference of the thermo-rheological property between the entangled and unentangled polymer fluids gives completely different velocity profiles in the thermal lubrication system, which gives an interesting re-entrant transition in the stress–optical relation.

### Multiscale simulation for thermo-hydrodynamic lubrication of a polymeric liquid between parallel plates

• Engineering
• 2015
Thermo-hydrodynamic lubrication of a polymeric liquid composed of short chains between parallel plates is analysed by a multi-scale simulation, i.e. the synchronised molecular dynamics simulation via

### Multiscale simulation of a polymer melt flow between two coaxial cylinders under nonisothermal conditions

• Physics, Materials Science
• 2020
We successfully extend a multiscale simulation (MSS) method to nonisothermal well-entangled polymer melt flows between two coaxial cylinders. In the multiscale simulation, the macroscopic flow system

### Multiscale Simulations of Polymer Flow Between Two Parallel Plates

• Physics
• 2021
A modified multiscale method without constitutive equation is proposed to investigate the microscopic information and macroscopic flow properties of polymeric fluid with the memory effect between

### Solidification of the Lennard-Jones fluid near a wall in thermohydrodynamic lubrication.

• Physics
Physical review. E
• 2019
We investigate the thermohydrodynamic lubrication of the Lennard-Jones (LJ) fluid in plain wall channels by using a molecular-dynamics simulation. It is found that the LJ fluid solidifies near the

### Solidification of a simple liquid near wall in high-speed shear flows

• Physics
Journal of Physics: Conference Series
• 2018
The viscous-heating-induced solidification of a Lennard-Jones fluid near wall in high-speed shear flows is discovered by the molecular-dynamics simulation. The solidification is characterized by a

### Generalized Lagrangian Heterogenous Multiscale Modeling of Complex Fluids

• Physics
• 2022
We introduce a full-Lagrangian heterogeneous multiscale method (LHMM) to model complex ﬂuids with microscopic features that can extend over large spatio/temporal scales, such as polymeric solutions

### A review on the theories and numerical methods for injection molding simulations

• Engineering
SCIENTIA SINICA Technologica
• 2020
Over the past two decades, numerical simulation of injection molding has made great progress, not only with its increasingly widespread use, but also with problems and challenges such as unreliable

## References

SHOWING 1-10 OF 57 REFERENCES

### Molecular simulation and continuum mechanics study of simple fluids in non-isothermal planar couette flows

• Physics, Engineering
• 1997
The behavior of simple fluids under shear is investigated using molecular dynamics simulations. The simulated system consists of a fluid confined between two atomistic walls which are moved in

### Viscous heating in nanoscale shear driven liquid flows

• Physics, Engineering
• 2010
Three-dimensional Molecular Dynamics (MD) simulations of heat and momentum transport in liquid Argon filled shear-driven nano-channels are performed using 6–12 Lennard–Jones potential interactions.

### Rheological properties of polymer melt between rapidly oscillating plates: An application of multiscale modeling

• Engineering
• 2009
The behavior of supercooled polymer melt composed of short chains with 10 beads between rapidly oscillating plates is simulated by using a hybrid simulation of molecular dynamics and computational

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

• Engineering
Physical review. E, Statistical, nonlinear, and soft matter physics
• 2010
The flow behaviors of polymer melt composed of short chains with ten beads between parallel plates are simulated by using a hybrid method of molecular dynamics and computational fluid dynamics, and the delayed elastic deformation in the creep motion and evident elastic behavior in the recovery motion are demonstrated.

### Dynamic rheology of a supercooled polymer melt in nonuniform oscillating flows between rapidly oscillating plates.

• Engineering, Physics
Physical review. E, Statistical, nonlinear, and soft matter physics
• 2011
The dynamic rheology of a polymer melt composed of short chains with ten beads between rapidly oscillating plates is investigated for various oscillation frequencies by using the hybrid simulation of the molecular dynamics and computational fluid dynamics to find that the fractional amplitude of the higher harmonics to the linear harmonics is suppressed within the boundary layer due to the nonslip boundary on the oscillating plate.

### Molecular simulation and continuum mechanics investigation of viscoelastic properties of fluids confined to molecularly thin films

• Physics, Engineering
• 2001
A combination of molecular dynamics simulations of oscillatory shear flow and continuum mechanics is used to investigate viscoelastic properties of materials confined to molecularly thin films. The

### Dynamics and rheology of a supercooled polymer melt in shear flow

• Materials Science
• 2000
Using molecular dynamics simulations, we study dynamics of a model polymer melt composed of short chains with bead number N=10 in supercooled states. In quiescent conditions, the stress relaxation

### Polymer contribution to the thermal conductivity and viscosity in a dilute solution (Fraenkel Dumbbell model)

• Chemistry
• 1997
The phase-space kinetic theory for polymeric liquid mixtures is used to obtain an expression for the polymer contribution to the thermal conductivity of a nonflowing, dilute solution of polymers,

### Computational study of the propagation of the longitudinal velocity in a polymer melt contained within a cylinder using a scale-bridging method.

• S. De
• Physics, Engineering
Physical review. E, Statistical, nonlinear, and soft matter physics
• 2013
The "constitutive equation"-free scale-bridging method connecting nonequilibrium molecular dynamics and continuum fluid mechanics, that had hitherto been applied only to a parallel-plates geometry,

### Multiscale simulation of history-dependent flow in entangled polymer melts

• Physics
• 2011
Predicting the flow of an entangled polymer melt is still difficult because of its multiscale characteristics. We have developed a novel multiscale simulation technique to investigate the