45 citations · 90 across the 9 of their papers we have counts for
9 papers
Molecular dynamics simulation of high slip flow of water confined between graphene nanochannels at experimentally accessible strain rates
Carmelo Civello, Luca Maffioli, Edward Smith +4
The transient time correlation function method (TTCF) has emerged as a powerful methodology for accurately probing systems at low shear rates. In the present study, TTCF was used t…
The influence of boundary conditions and interfacial slip on the time taken to achieve a nonequilibrium steady-state for highly confined flows
Carmelo Riccardo Civello, Luca Maffioli, Joseph Johnson +5
We investigate the equilibration time to attain steady-state for a system of liquid molecules under boundary-driven planar Couette flow via nonequilibrium molecular dynamics (NEMD)…
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…
Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow: a non-equilibrium molecular dynamics study
Claire A. Lemarchand, Nicholas P. Bailey, Billy D. Todd +2
The rheology and molecular structure of a model bitumen (Cooee bitumen) under shear are investigated in the non-Newtonian regime using non-equilibrium molecular dynamics simulation…
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…