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(549f) From Molecular- to Plant-Scale Computational-Engineering Design: Applied Training Spanning Scales

English, N. - Presenter, University College Dublin
In recent years, the power of computational design for molecular- and nano-scale engineering applications has become more evident, with many microscopic and multiscale simulation algorithms becoming more mature, to the point of becoming effective and increasingly reliable molecular-design and prototyping tools. The present contributions discusses some of these developments, whilst focussing on recent developments in in high-level scripting and graphical computing to harness the power of integrated complex process-plant simulators. Here, molecular-, fluid- and field-dynamics simulation are becoming more mainstream tools for practising process engineers, and the academic community needs to pay close attention to these ‘upskilling’ demands from industry, particularly in view of training-programme developments and enhancements to cater to these needs; this need has been amplified to some extent by the recent COVID-19 pandemic, where remote working and training has emphasised the need for sophisticated computational-engineering design tools, with a molecular focus. This integrated-simulation ‘vision’, spanning the molecular- to plant-design scale, shall be outlined further, where it is argued herewith that academic-industry cooperation is essential to achieve progress in professional multiscale computational-engineering training, ranging from undergraduates to practising engineering professionals.