Related papers: A Volume-based Description of Transport in Incompr…
While ion transport processes in concentrated electrolytes, e.g. based on ionic liquids (IL), are a subject of intense research, the role of conservation laws and reference frames is still a matter of debate. Employ-ing electrophoretic NMR,…
Ionic liquids are promising candidates for novel electrolytes as they possess large electrochemical and thermodynamic stability and offer a high degree of tunability. As purely-ionic electrolyte without neutral solvent they exhibit…
The transport coefficients, in particular the transference number, of electrolyte solutions are important design parameters for electrochemical energy storage devices. Recent observation of negative transference numbers in PEO-LiTFSI under…
Understanding mechanisms of ion transport in bulk materials is central to designing next-generation ion conductors for energy storage devices, yet studies employing all-atom molecular dynamics (MD) have largely been limited to reporting…
The paper deals with relationships between the individual transmembrane fluxes of binary electrolyte solution components and the experimentally measurable quantities describing rates of transfer processes, namely, the electric current, the…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
In this paper, we extend our study of mass transport in multicomponent isothermal fluids to the incompressible case. For a mixture, incompressibility is defined as the independence of average volume on pressure, and a weighted sum of the…
We derive the pressure tensor and the heat flux to accompany the new macroscopic conservation equations that we developed previously in a volume-based kinetic framework for gas flows. This kinetic description allows for expansion or…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
Development of efficient and high-performing electrolytes is crucial for advancing energy storage technologies, particularly in batteries. Predicting the performance of battery electrolytes rely on complex interactions between the…
A gap in understanding the link between continuum theories of ion transport in ionic liquids and the underlying microscopic dynamics has hindered the development of frameworks for transport phenomena in these concentrated electrolytes.…
Solid polymer electrolytes are considered a promising alternative to traditional liquid electrolytes in energy storage applications because of their good mechanical properties, and excellent thermal and chemical stability. A gap, however,…
Ion transport in concentrated electrolytes plays a fundamental role in electrochemical systems such as lithium ion batteries. Nonetheless, the mechanism of transport amid strong ion-ion interactions remains enigmatic. A key question is…
Unlike crystalline solids or ideal gases, transport properties remain difficult to describe from a microscopic point of view in liquids, whose dynamics result from complex energetic and entropic contributions at the atomic scale. Two…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…
In this article, we derive a general form of local volume-averaging theory and apply it to a model of zinc-air conversion batteries. Volume-averaging techniques are frequently used for the macroscopic description of micro-porous electrodes.…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
A conservative finite-volume framework, based on a collocated variable arrangement, for the simulation of flows at all speeds, applicable to incompressible, ideal-gas and real-gas fluids is proposed in conjunction with a fully-coupled…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
In traditional hydrodynamic theories for ionic fluids, conservation of the mass and linear momentum is not properly taken care of. In this paper, we develop hydrodynamic theories for a viscous, ionic fluid of $N$ ionic species enforcing…