Bridging the atomic and real worlds: Dr. David Drabold’s new study transforms thermal modeling

The Nanoscale and Quantum Phenomena Institute (NQPI) at Ohio University proudly congratulates Distinguished Professor Dr. David Drabold on a new publication in Physical Review Materials.

The work presents a breakthrough framework that connects atomic-scale physics directly to real-world device performance, an enduring challenge in materials science. 

The study is led by a Director’s Postdoctoral Fellow at Los Alamos National Laboratory (LANL), Dr. Chinonso Ugwumadu, who is a former NQPI Ph.D. student who graduated in 2024, in collaboration with Drabold and another Los Alamos scientist, Dr. Roxanne M. Tutchton. In this work, the team introduces the Simulator Collection for Atomic-to-Continuum Scales (SCACS), a powerful computational toolkit that seamlessly integrates physics across length scales. 

From atoms to devices: Solving a long-standing challenge

Understanding how heat moves through materials is critical for technologies ranging from microelectronics to energy systems. Yet, scientists have long struggled to connect detailed atomic simulations with the larger-scale models engineers use to design devices.

“SCACS solves a basic but long-standing problem,” explains Drabold. “It translates what we know at the atomic scale into predictions engineers can actually use.” 

Traditional methods either focus on atomic-level accuracy or large-scale modeling, but rarely both. SCACS bridges this divide by combining three key elements: atomic-scale thermal physics, artificial intelligence and finite-element modeling. This integration allows researchers to capture the effects of defects, interfaces and disorder, features that strongly influence real materials but are often lost in simplified models.

A seamless multiscale framework

At the core of SCACS is a method called site-projected thermal conductivity (SPTC), which assigns heat-transport properties at the level of individual atoms. The team then uses machine learning, specifically graph neural networks, to scale these atomic insights to much larger systems. Finally, the information is embedded into continuum simulations used in engineering design. 

“This is the first approach that smoothly connects all length scales,” says Drabold. “From atomic physics to macroscopic behavior, it’s one continuous framework.” 

The result is a physically consistent and computationally efficient way to simulate heat flow in complex materials, including those with defects, interfaces and anisotropic structures.

A breakthrough driven by insight and innovation

For Ugwumadu, the key insight came from recognizing the untapped potential of atomic-level data.

“The breakthrough was realizing that each atom could act as a data point,” he explains. “That allowed us to use AI to scale atomic physics up to real materials and devices.” 

In simple terms, SCACS is “a tool that helps us see how tiny, atomic-scale behavior affects real-world device performance,” he adds, an advance that could lead to better, safer, and more efficient technologies.

Impact on technology and future design

The implications of this work are far-reaching. Heat management is one of the biggest challenges in modern electronics, where overheating limits performance and reliability.

“This will impact the design of electronic circuits,” says Drabold. “Managing heat is one of the greatest challenges in chip design, and SCACS provides a new way to optimize it.” 

Beyond electronics, the framework could accelerate the development of thermoelectric materials, energy systems and advanced composites. By enabling accurate predictions early in the design process, SCACS reduces reliance on costly trial-and-error experimentation.

Advancing NQPI’s mission

This publication highlights NQPI members’ leadership in interdisciplinary research at the intersection of physics, materials science and computation. By combining fundamental science with cutting-edge AI, the work exemplifies the institute’s mission to drive innovation in quantum and nanoscale technologies.

As SCACS continues to evolve, it promises to reshape how scientists and engineers design the materials that power the modern world, bringing atomic precision to real-world applications.