TTCF4LAMMPS: A toolkit for simulation of the non-equilibrium behaviour of molecular fluids at experimentally accessible shear rates

Maffioli, Luca; Ewen, James P.; Smith, Edward R.; Varghese, Sleeba; Daivis, Peter J.; Dini, Daniele; Todd, B.D.

doi:10.1016/j.cpc.2024.109205

Cited by 2 publications

(1 citation statement)

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“…Similarly, NEMD simulations using the transient-time correlation function (TTCF) technique have been introduced to probe realistic low shear rates effectively but at a large computational cost. 33,34 The numerical calculations of LS are significantly influenced by the solid-liquid interaction force field (interface affinity). Voronov et al 22,35 artificially altered the surface wettability of MD models by adjusting the Lennard-Jones (LJ) solid-liquid interaction parameters (εr and σr).…”

Section: Introductionmentioning

confidence: 99%

Hydrodynamic slip characteristics of shear-driven water flow in nanoscale carbon slits

Shuvo,

Paniagua-Guerra,

Yang

et al. 2024

The Journal of Chemical Physics

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This paper reports on the effects of shear rate and interface modeling parameters on the hydrodynamic slip length (LS) for water–graphite interfaces calculated using non-equilibrium molecular dynamics. Five distinct non-bonded solid–liquid interaction parameters were considered to assess their impact on LS. The interfacial force field derivations included sophisticated electronic structure calculation-informed and empirically determined parameters. All interface models exhibited a similar and bimodal LS response when varying the applied shear rate. LS in the low shear rate regime (LSR) is in good agreement with previous calculations obtained through equilibrium molecular dynamics. As the shear rate increases, LS sharply increases and asymptotes to a constant value in the high shear regime (HSR). It is noteworthy that LS in both the LSR and HSR can be characterized by the density depletion length, whereas solid–liquid adhesion metrics failed to do so. For all interface models, LHSR calculations were, on average, ∼28% greater than LLSR, and this slip jump was confirmed using the SPC/E and TIP4P/2005 water models. To address the LS transition from the LSR to the HSR, the viscosity of water and the interfacial friction coefficient were investigated. It was observed that in the LSR, the viscosity and friction coefficient decreased at a similar rate, while in the LSR-to-HSR transition, the friction coefficient decreased at a faster rate than the shear viscosity until they reached a new equilibrium, hence explaining the LS-bimodal behavior. This study provides valuable insights into the interplay between interface modeling parameters, shear rate, and rheological properties in understanding hydrodynamic slip behavior.

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