Modeling and Simulation

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New computational chemistry techniques accelerate the prediction of molecules and materials
A multi-task machine learning approach is developed to predict the electronic properties of molecules, as demonstrated in the computational workflow illustrated here. Back in the old days, the really old days, the task of designing materials was laborious. Investigators, over the course...
Researching high-fidelity methods to make small modular reactors more cost-effective
When Youyeon Choi was in high school, she discovered she really liked “thinking in geometry.” The shapes, the dimensions…she was into all of it. Today, geometry plays a prominent role in her doctoral work under the guidance of Professor Koroush Shirvan, as...
NSE’s Yu-Jou Wang wins 2024 Young Professional Thermal Hydraulics Research Competition
MIT postdoctoral candidate Yu-Jou Wang won the Young Professional Thermal-Hydraulic Research Competition at the 2024 American Nuclear Society Winter Meeting. The winning paper “A Dynamic Turbulence Tracking Approach for Uncertainty Quantification of URANS CFD Models”, is co-authored with MIT’s Professor Emilio Baglietto
Smart handling of neutrons is crucial to fusion power success
In the fall of 2009, when Ethan Peterson arrived at MIT as an undergraduate, he already had some ideas about possible career options. He’d always liked building things, even as a child, so he imagined his future work would involve engineering of...
A new approach to fine-tuning quantum materials
An MIT-led group shows how to achieve precise control over the properties of Weyl semimetals and other exotic substances Quantum materials – those with electronic properties that are governed by the principles of quantum mechanics such as correlation and entanglement – can...
AI method radically speeds predictions of materials’ thermal properties
The approach, developed by NSE’s Mingda Li and a team of researchers from MIT and elsewhere, could help engineers design more efficient energy-conversion systems and faster microelectronic devices, reducing waste heat.
Thomas Varnish: Studying astrophysically relevant plasma physics
Thomas Varnish loves his hobbies – knitting, baking, pottery, it’s a long list. His latest interest is analog film photography. A picture with his mother and another with his boyfriend are just a few of Varnish’s favorites. “These moments of human connection...
Mingda Li, one of two MIT teams selected for NSF sustainable materials grants
Chosen from 16 finalist teams, Prof Li’s project will be finding pathways to scale up sustainable topological materials, which have the potential to revolutionize next-generation microelectronics by showing superior electronic performance, such as dissipationless states or high-frequency response.
Eli Sanchez: Modeling the threat of nuclear war
It’s a question that occupies significant bandwidth in the world of nuclear arms security: Could hypersonic missiles, which fly at speeds of least five times the speed of sound, increase the likelihood of nuclear war? Eli Sanchez, who completed his doctoral studies...
A first-ever complete map for elastic strain engineering
The “map”, or the phonon stability boundary, a graphical representation that plots the stability regions of a crystal as a function of strain. This map helps scientists and engineers determine the conditions under which a material can exist in a particular phase...