Molecular dynamics (MD) simulations present a sophisticated nano-scale computational approach that can play a critical role in material design for next generation batteries. One critical piece of information needed for MD simulations is the non-bonded potential parameters, which can be obtained through quantum mechanics (QM) calculations or experimental methods. However, experimental data is not available for exploratory and novel materials to derive the potential parameters. Also, the QM approach needs significant computational power and is too time consuming for large systems. On the other hand, current Artificial Intelligence techniques are faster, but they cannot be generalized across molecules and properties. As a result, there is a significant barrier to discovering and exploring new materials. Overcoming this barrier, in this work, we propose a Machine Learning (ML) based technique that can learn inter-atomic potential parameters for various particle-particle interactions employing QM calculations. This ML model can be used as an alternative for QM calculations for predicting non-bonded interactions in a computationally efficient manner. Using these parameters as input to MD simulations, we can predict a diverse range of properties, enabling researchers to design new and novel materials suitable for various applications in the absence of experimental data. We employ our ML-based technique to learn the Buckingham potential, a non-bonded interatomic potential. Subsequently, we utilize these predicted values to compute the densities of four distinct molecules, achieving an accuracy exceeding 93%. This serves as a strong demonstration of the efficacy of our proposed approach.

This article aims to delve into the Equity, Diversity and Inclusivity (EDI) issues prevalent in the engineering disciplines in Canada and Spain, shedding light on the common obstacles faced by underrepresented individuals and highlighting potential strategies to foster a more inclusive and diverse engineering community in these nations. Two strategic lines have been identified: (a) facilitating university education access to underrepresented and minority groups, and (b) Accompanying and guiding such students during university training, setting them up for successful future careers. The article also shows the sets of strategies employed in Canada and Spain, clearly distinguishing the approach taken in the two countries. While in Canada, there is a more decentralized approach wherein the universities device their strategies and agenda to address EDI issues, in Spain there is a stronger and direct involvement of the government to ensure a comprehensive, system-wide approach to tackling EDI issues in academia.

The emphasis in the automotive industry towards sustainable mobility has led to a significant interest in hybrid-electric propulsion systems with high energy density batteries. Addressing the needs of this strategy, the battery market is exploring new technologies to improve the safety and lifespan of electric vehicles. To this end, there is a focus on the all-solid-state battery (ASSB) technology for its cycle capabilities. Filling the current void in the literature pertaining to accurate ageing models for ASSBs, in this work, we present an enhanced version of the numerical ageing model, originally developed for liquid electrolyte based batteries, to forecast the development of the solid electrolyte interface layer that is the major cause of battery capacity fading. The model has been tested on prototype batteries and reveals an accuracy of 99%. The capacity fade in ASSBs has been investigated under different conditions, and the enhanced ageing model has been validated using experimental data from these batteries. The findings suggest that there is potential for solid-state batteries to be commercialized, although significant work is needed to match the manufacturing level of lithium-ion batteries with liquid electrolytes.