An atomistic–continuum hybrid scheme for numerical simulation of droplet spreading on a solid surface

Multiscale simulation of fluids: coupling molecular and continuum

“…In the context of multi-phase flow, the moving contact line was considered as early as 1999, 33 with later simulations of coupled droplets 155 and droplet impinging on a surface. 50 Another example uses MD simulations to generate data which is sent to a phase-field model based on the Helmholtz energy equation of state and evaluated by CFD.…”

“…This is obtained by noticing two things, the first is the sum of N I forces F n is the same as the sum of forces over the control volume surface P m n 0 _ r n 0 when compared to the force of Nie et al 58 We come to perhaps the most important result of this perspective: without this additional flux term, the differential constraint of eqn (25) will not work. The Nie et al 58 constraint and its derivatives are widely used, 21,45,48,55,61,155,156 so this error is significant to a wide range of coupling applications. It is worth noting, an identical form to eqn ( 25) is obtained by directly combining eqn (16a) and (16b), see Smith et al 62 for details.…”

“…The blending function approach of eqn (11a) and (11b) lends itself well to complex problems, such as the diffusion of a biomolecules in water due to Couette flow 53 and a PCV2 virus capsid in water, 52 as well an exploration of the violation of continuum laws in atomic force microscopes (AFM). 181 In the context of multi-phase flow, the moving contact line was considered as early as 1999, 33 with later simulations of coupled droplets 155 and droplet impinging on a surface. 50 Another example uses MD simulations to generate data which is sent to a phase-field model based on the Helmholtz energy equation of state and evaluated by CFD.…”

Moving Contact Lines: Linking Molecular Dynamics and Continuum-Scale Modeling

“…85 The agreement between the coupled model and the time-evolving Couette flow analytical solution is excellent across the two domains in The Type 3 coupling described above has been applied to two-phase flows 71,86 in simple channels. There is also work using this coupling to model droplet spreading and moving contact lines 87 (more on this below). However, this required an inflow in the molecular system, which necessitated the creation and insertion of molecules.…”

A multiscale volume of fluid method with self-consistent boundary conditions derived from molecular dynamics

“…However, the online version of record will be different from this version once it has been copyedited and typeset. PLEASE CITE THIS ARTICLE AS DOI: 10.1063/5.0053347 methodology for the dynamic wetting problems, 40 which is commonly carried out by means of domain decomposing 41 or hierarchical simulating. 42,43 Among them, we proposed a sequential multiscale strategy, 28 44 while the MKT slip model is still kept to account for the particular slip behaviour at the CL region.…”