Related papers: Development of an eReaxFF Force Field for BZY20 So…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
The electrohydrodynamic (EHD) force produced by ions ejected from a corona plasma is a solid state, silent mechanism for accelerating air, useful for applications ranging from electronics cooling to flying microrobots. This paper presents…
In the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet environments. The microscopic basis of this phenomenon…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
This paper introduces the combination of an advanced double-layer model with electrochemical kinetics to explain electrolyte effects on the alkaline hydrogen evolution reaction. It is known from experimental studies that the alkaline…
We have parameterized a reactive force field (ReaxFF) for lithium aluminum silicates using density functional theory (DFT) calculations of structural properties of a number of bulk phase oxides, silicates, and aluminates, as well as of…
We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…
In this study, we introduce a training protocol for developing machine learning force fields (MLFFs), capable of accurately determining energy barriers in catalytic reaction pathways. The protocol is validated on the extensively explored…
Electrocatalysis provides an avenue for transitioning the global energy dependence from fossil fuels to renewable energy sources. While electrocatalytic reactions are being used for several decades, recently, there is a growing interest for…
Supercritical CO2 (scCO2) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO2 matrix influences the fundamental reaction…
Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…
In solid-state electrochemical experiments, the boundary between the sample and the electrolyte plays a crucial role, and the rest of the sample acting as a buffer that maintains a fixed composition. Due to the presence of an…
Intense electrostatic fields, such as those able to break bonds and cause field-ion emission, can fundamentally alter the behaviour of atoms at and on the surface. Using density functional theory (DFT) calculations on the Li (110) surface…
A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…
In the future, when fossil fuels are exhausted, alternative energy sources will be essential for everyday needs. Hydrogen-based energy can play a vital role in this aspect. This energy is green, clean, and renewable. Elec-trochemical…
High-temperature solid oxide electrolysis cells (SOECs) are a potential core power-to-X (P2X) technology due to their unparalleled system efficiencies, that can exceed 85 % when excess heat from exothermic downstream processes is available.…
We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
The development of high-power density vanadium redox flow batteries (VRFBs) with high energy efficiencies (EEs) is crucial for the widespread dissemination of this energy storage technology. In this work, we report the production of novel…