45 citations · 90 across the 9 of their papers we have counts for
6 papers · 1 filter
TTCF4LAMMPS: A toolkit for simulation of the non-equilibrium behaviour of molecular fluids at experimentally accessible shear rates
Luca Maffioli, James P. Ewen, Edward R. Smith +4
We present TTCF4LAMMPS, a toolkit for performing non-equilibrium molecular dynamics (NEMD) simulations to study fluid behaviour at low shear rates using the LAMMPS software. By com…
Molecular dynamics study of the linear viscoelastic shear and bulk relaxation moduli of poly(tetramethylene oxide) (PTMO)
Zakiya Shireen, Elnaz Hajizadeh, Peter Daivis +1
Here we report the linear viscoelastic properties of amorphous poly(tetramethylene oxide) (PTMO), which is one of the key components in synthesizing segmented polyurethane (PU) ela…
Slip and Stress From Low Strain-Rate Nonequilibrium Molecular Dynamics: The Transient-Time Correlation Function Technique
Luca Maffioli, Edward R. Smith, James P. Ewen +3
We derive the transient-time correlation function (TTCF) expression for the computation of phase variables of inhomogenous confined atomistic fluids undergoing boundary-driven plan…
Measuring Heat Flux Beyond Fourier's law
E. R. Smith, P. J. Daivis, B. D. Todd
We use nonequilibrium molecular dynamics (NEMD) to explore the effect of shear flow on heat flux. By simulating a simple fluid in a channel bounded by tethered atoms, the heat flux…
Continuum Nanofluidics
J. S. Hansen, Jeppe C. Dyre, Peter J. Daivis +2
This paper introduces the fundamental continuum theory governing momentum transport in isotropic nanofluidic flows. The theory is an extension to the classical Navier-Stokes equati…
An extended analysis of the viscosity kernel for monatomic and diatomic fluids
R. M. Puscasu, B. D. Todd, P. J. Daivis +1
We present an extended analysis of the wave-vector dependent shear viscosity of monatomic and diatomic (liquid chlorine) fluids over a wide range of wave-vectors and for a variety…