The role of thermostats in simulations of jamming

Calum Williams, Mark Haw (Editor), Leo Lue (Editor), Claire Forsyth, Vanesa Peixoto

Research output: Contribution to conferencePoster

Abstract

The onset of jamming is a physical phenomenon that occurs in many different systems on a multitude of different length scales, from granular particles in silos to vehicles in traffic. However the underlying nature of jamming, and the physical mechanisms which lead to its onset, remain a topic of intense debate. In this work, we perform non-equilibrium molecular dynamics (MD) simulations of sheared colloidal suspensions where different definitions of the system temperature (e.g., kinetic or configurational temperature) are thermostatted [1,2]. This thermostat modifies the equation of motion of the particles in the system, mimicking the influence of the interstitial fluid. We examine the influence of the choice of temperature on the jamming behaviour in the system. The aim of this work is to create a thermostat which adequately reproduces the hydrodynamic interactions in a densely packed colloidal suspension. We study jamming statistics from the simulation such as distributions in pressure and viscosity as well as correlation functions of the configurational temperature and compare with similar statistics from an experimental sheared colloidal suspension.

[1] Lue, L. et al. "Configurational Thermostats for Molecular Systems", Molecular Physics (100), p2387-2395, 2002. [2] Rugh, H.H. "Dynamical Approach to Temperature", Phys Rev Lett (78), p772-774, 1997.

Conference

Conference24th International Conference on Discrete Simulation of Fluid Dynamics
CountryUnited Kingdom
CityEdinburgh
Period13/07/1517/07/15

Fingerprint

Thermostats
Jamming
Suspensions
Molecular physics
Temperature
Statistics
Telecommunication traffic
Equations of motion
Molecular dynamics
Hydrodynamics
Viscosity
Kinetics
Fluids
Computer simulation

Keywords

  • non-equilibrium molecular dynamics (MD)
  • simulations
  • thermostats
  • sheared colloidal suspensions
  • interstitial fluid

Cite this

Williams, C., Haw, M. (Ed.), Lue, L. (Ed.), Forsyth, C., & Peixoto, V. (2015). The role of thermostats in simulations of jamming. Poster session presented at 24th International Conference on Discrete Simulation of Fluid Dynamics, Edinburgh, United Kingdom.
Williams, Calum ; Haw, Mark (Editor) ; Lue, Leo (Editor) ; Forsyth, Claire ; Peixoto, Vanesa. / The role of thermostats in simulations of jamming. Poster session presented at 24th International Conference on Discrete Simulation of Fluid Dynamics, Edinburgh, United Kingdom.1 p.
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Williams, C, Haw, M (ed.), Lue, L (ed.), Forsyth, C & Peixoto, V 2015, 'The role of thermostats in simulations of jamming' 24th International Conference on Discrete Simulation of Fluid Dynamics, Edinburgh, United Kingdom, 13/07/15 - 17/07/15, .

The role of thermostats in simulations of jamming. / Williams, Calum; Haw, Mark (Editor); Lue, Leo (Editor); Forsyth, Claire; Peixoto, Vanesa.

2015. Poster session presented at 24th International Conference on Discrete Simulation of Fluid Dynamics, Edinburgh, United Kingdom.

Research output: Contribution to conferencePoster

TY - CONF

T1 - The role of thermostats in simulations of jamming

AU - Williams,Calum

AU - Forsyth,Claire

AU - Peixoto,Vanesa

A2 - Haw,Mark

A2 - Lue,Leo

PY - 2015/7/13

Y1 - 2015/7/13

N2 - The onset of jamming is a physical phenomenon that occurs in many different systems on a multitude of different length scales, from granular particles in silos to vehicles in traffic. However the underlying nature of jamming, and the physical mechanisms which lead to its onset, remain a topic of intense debate. In this work, we perform non-equilibrium molecular dynamics (MD) simulations of sheared colloidal suspensions where different definitions of the system temperature (e.g., kinetic or configurational temperature) are thermostatted [1,2]. This thermostat modifies the equation of motion of the particles in the system, mimicking the influence of the interstitial fluid. We examine the influence of the choice of temperature on the jamming behaviour in the system. The aim of this work is to create a thermostat which adequately reproduces the hydrodynamic interactions in a densely packed colloidal suspension. We study jamming statistics from the simulation such as distributions in pressure and viscosity as well as correlation functions of the configurational temperature and compare with similar statistics from an experimental sheared colloidal suspension. [1] Lue, L. et al. "Configurational Thermostats for Molecular Systems", Molecular Physics (100), p2387-2395, 2002. [2] Rugh, H.H. "Dynamical Approach to Temperature", Phys Rev Lett (78), p772-774, 1997.

AB - The onset of jamming is a physical phenomenon that occurs in many different systems on a multitude of different length scales, from granular particles in silos to vehicles in traffic. However the underlying nature of jamming, and the physical mechanisms which lead to its onset, remain a topic of intense debate. In this work, we perform non-equilibrium molecular dynamics (MD) simulations of sheared colloidal suspensions where different definitions of the system temperature (e.g., kinetic or configurational temperature) are thermostatted [1,2]. This thermostat modifies the equation of motion of the particles in the system, mimicking the influence of the interstitial fluid. We examine the influence of the choice of temperature on the jamming behaviour in the system. The aim of this work is to create a thermostat which adequately reproduces the hydrodynamic interactions in a densely packed colloidal suspension. We study jamming statistics from the simulation such as distributions in pressure and viscosity as well as correlation functions of the configurational temperature and compare with similar statistics from an experimental sheared colloidal suspension. [1] Lue, L. et al. "Configurational Thermostats for Molecular Systems", Molecular Physics (100), p2387-2395, 2002. [2] Rugh, H.H. "Dynamical Approach to Temperature", Phys Rev Lett (78), p772-774, 1997.

KW - non-equilibrium molecular dynamics (MD)

KW - simulations

KW - thermostats

KW - sheared colloidal suspensions

KW - interstitial fluid

M3 - Poster

ER -

Williams C, Haw M, (ed.), Lue L, (ed.), Forsyth C, Peixoto V. The role of thermostats in simulations of jamming. 2015. Poster session presented at 24th International Conference on Discrete Simulation of Fluid Dynamics, Edinburgh, United Kingdom.