Electrolyte filling is a time-critical step during battery manufacturing that also affects the performance. The underlying physical phenomena mainly occur on pore scale and are hard to study experimentally. In this paper, computational approach, i.e.\ lattice Boltzmann method, used process corresponding pore-scale in 3D lithium-ion cathodes. electrolyte flow through nanoporous binder simulated using homogenization approach. Besides time, influence of structural physico-chemical properties...

A new homogenization approach for the simulation of multi-phase flows in heterogeneous porous media is presented. It based on lattice Boltzmann method and combines grayscale with multi-component Shan-Chen method. Thus, it mimics fluid-fluid solid-fluid interactions also within pores that are smaller than numerical discretization. The model successfully tested a broad variety single- two-phase flow problems. Additionally, its application to multi-scale problems demonstrated using electrolyte...

Nanoscale heat transfer across a solid–fluid interface was investigated by molecular dynamics simulations. The studied system consists of fluid confined between two parallel plane atomistic walls. There is no convection. Both the and solid were modelled with Lennard-Jones truncated shifted potential. following parameters varied systematically: strength solid–solid interaction, mass particles, temperature difference solid, temperature, density, channel width. From simulation results, numbers...

A method for the simultaneous determination of thermal conductivity λ and shear viscosity η fluids by non-equilibrium molecular dynamics simulations is presented tested using Lennard-Jones truncated shifted fluid as example. The studied under influence a temperature gradient velocity resulting heat flux momentum are measured to determine η. magnitude on investigated. cross-effects negligible, even large gradients. same holds λ. However, there significant η, i.e. shear-thinning. two-gradient...

Physical phenomena in a nanometric machining process were studied by molecular dynamics simulations. A cylindrical tool was indented and then moved laterally on an initially flat workpiece. The focus of the study is effect lubrication nanoscale. Therefore, indentation scratching both vacuum submersed lubricant. All materials modeled Lennard-Jones truncated shifted potential sites. It observed, that lubricated case, substantial part cutting edge dry contact with Nevertheless, compared to...

Working fluids play an important role in machining processes. They serve twofold: On the one hand, they reduce friction and thus weaken generation of heat process. other working fluid cools workpiece tool, acting as a sink. Both functionalities are investigated present work for nanometric process by means molecular dynamics simulations. The action tip cutting tool on is studied both with without fluid. Lennard-Jones truncated shifted model used describing all interatomic interactions....

Abstract A general and local reactive boundary condition (RBC) for studying first‐order equilibrium reactions using the lattice Boltzmann method is presented. Its main characteristics are accurate reproduction of wall diffusion, invariance to grid orientation, absence nonphysical artifacts. The scheme successfully tested different benchmark cases considering advection, fluids at solid‐liquid interfaces. Unlike other comparable RBCs from literature, novel valid a large range Péclet Damköhler...

It was shown recently that using the two-gradient method, thermal, caloric, and transport properties of fluids under quasi-equilibrium conditions can be determined simultaneously from nonequilibrium molecular dynamics simulations. is here influence shear stresses on these also studied same method. The fluid described by Lennard-Jones truncated shifted potential with cut-off radius rc* = 2.5σ. For a given temperature T density ρ, rate following determined: pressure p, internal energy u,...

Fluid properties change when the fluid is adsorbed at a wall. The effect of adsorption on was studied here by molecular simulation. There much previous work in this field fluids nanochannels that are so small layers both walls interfere. In work, channel width large did not interfere, such information layer single obtained and average values thermodynamic were determined. are: pressure p, density ρ, internal energy u, enthalpy h, isobaric heat capacity cp, thermal expansion coefficient αp,...

Transport properties of fluids can be determined efficiently from non-equilibrium molecular dynamics simulations using the two-gradient method which was introduced recently. It is shown here that thermal and caloric also accurately along with transport this method. In a single run, all these are obtained for series state points at different temperatures constant pressure. The truncated shifted Lennard-Jones fluid studied as test case. Data reported about 700 in range T = [0.7, 8.5] ρ [0.2,...

The concept of a representative elementary volume (REV) is key for connecting results pore-scale simulations with continuum properties microstructures. Current approaches define REVs only based on their size as the smallest in heterogeneous material independent its location and under certain aspects representing same at scale. However, determination such computationally expensive time-consuming, many costly are often needed. Therefore, presented here an efficient, systematic, predictive...

An application for high-performance computing (HPC) is shown that relevant in the field of battery development. Simulations electrolyte wetting and flow are conducted using pore network models (PNM) lattice Boltzmann method (LBM), while electrochemical simulations tool BEST. All aforementioned software packages show an appropriate scaling behavior. A workflow optimizing performance by improving filling components presented. special focus given to unwanted side effect gas entrapment...

A generalized composite dynamics (GCD) framework is presented for the lattice Boltzmann method (LBM). It leverages synergies of various simple collision operators to model complex physical processes. The validated by recovering semi-permeable fluid flow methods. provides mathematical justification incorporation forces, addressing a gap in literature. versatility this demonstrated analyzing flux boundary condition. GCD opens innovative possibilities simulating processes using LBM.

A general and local reactive boundary condition (RBC) for studying first-order equilibrium reactions using the lattice Boltzmann method (LBM) is presented. Its main characteristics are accurate reproduction of wall diffusion, invariance to grid orientation, absence nonphysical artefacts. The scheme successfully tested different benchmark cases considering advection, fluids at solid-liquid interfaces. Unlike other comparable RBCs from literature, novel valid a large range P\'eclet Damk\"ohler...

battery; cell manufacturing; ageing; workflow; multiscale models; multiphysics models

Wetted contacts play an important role in many fields. A prominent example engineering is the lubricated contact between tool and workpiece machining processes with cutting liquids. In such contacts, highly dynamic occur fluid at small length scales under extreme conditions regarding temperature, pressure, shear. Experimental studies of these phenomena are generally not feasible. Thus, only little information on actual zone available. tractable route for obtaining molecular dynamics (MD)...

It was shown recently that using the two-gradient method, thermal, caloric, and transport properties of fluids under quasi-equilibrium conditions can be determined simultaneously from nonequilibrium molecular dynamics simulations. is here influence shear stresses on these also studied same method. The fluid described by Lennard-Jones truncated shifted potential with cut-off radius r*c = 2.5σ. For a given temperature T density ρ, rate following determined: pressure p, internal energy u,...