Related papers: Computational Design of Microarchitected Flow-Thro…
This study introduces an open-source computational framework for the generation and permeability evaluation of synthetic porous media. The proposed methodology integrates crystallographic and meshing tools to construct controlled…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
This study investigates the flow field induced by a surface dielectric barrier discharge (SDBD) system, known for its efficient pollution remediation of volatile organic compounds (VOCs). We aim to understand the flow dynamics that…
We investigate the formation and transport of gas bubbles across a model porous catalyst/electrode using lattice Boltzmann simulations. This approach enables us to systematically examine the influence of a wide range of morphologies, flow…
Charge transport in porous electrodes is foundational for modern energy storage technologies like supercapacitors, fuel cells, and batteries. Supercapacitors in particular rely solely on storing energy in charged pores. Here, we simulate…
Wearable electronic devices and gadgets raise the need for flexible, thin and lightweight batteries. In this article we present for the first time, a unique, single-step method for the preparation of a membrane-electrode assembly for…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
Simulations of electrochemical double layer capacitors based on porous carbon electrodes, energy storage systems which accumulate and release energy through reversible ion adsorption at electrode/electrolyte interfaces, are often performed…
Fracture of lithium-ion battery electrodes is found to contribute to capacity fade and reduce the lifespan of a battery. Traditional fracture models for batteries are restricted to consideration of a single, idealised particle; here,…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
The need to reduce the environmental impact of inorganic electronic systems is pressing. Although the field of organic electronics provides a potential solution to this issue, research and optimization is still majorly carried out on glass…
Industrial and power systems rely on engineering predictions of the flow properties of working fluids. The paper proposes a way of the utilization of the vapor quality values along the new retrograde condensation curve in the generation of…
Electrochemical energy storage always involves the capacitive process. The prevailing electrode model used in the molecular simulation of polarizable electrode-electrolyte systems is the Siepmann-Sprik model developed for perfect metal…
The design and optimization of photobioreactors (PBR) can benefit from the development of robust and yet quantitatively accurate computational models, that incorporate the complex interplay of fundamental phenomena. At a minimum, the…
This work realizes a three-dimensionally (3D) nanoarchitected, all organic, "self-separating" lithium-ion electrochemical energy storage (EES) device that is cycled as a solid-state full cell. The device is enabled by a monolithic carbon…
Electrical conductivity is one of the most commonly used geophysical method for reservoir and environmental studies. Its main interest lies in its sensitivity to key properties of storage and transport in porous media. Its quantitative use…
A novel Y-shaped membraneless flow-through electrolyzer is introduced to achieve a homogeneous electrochemical reaction across the entire electrode in a cost-efficient cell design with effective product separation. Numerical simulations of…
Recently, considerable efforts have been made on research and improvement for Ni-rich lithium-ion batteries to meet the demand from vehicles and grid-level large-scale energy storage. Development of next-generation high-performance…
Silicon anodes offer high energy densities for next-generation lithium-ion batteries; however, their application is limited by severe volume expansion during cycling. Making silicon porous or nanostructured mitigates this expansion but…
The numerical simulation of fluid flow through a complex geometry with heat transfer is of strong interest for many applications, such as oil-filled power transformers. A fundamental challenge here is that high resolution is necessary to…