Multiscale Dynamics
The MNM theme aims to understand nanoscale material dynamics in response to supplied energy and dissipation, enabling driven, adaptive, and active functionalities that drastically deviate from the equilibrium state.
Materials respond to applied stimuli through a complex array of dynamical processes, from elementary motions on the atomic scale to a large-scale collective response. These dynamics can entirely determine or limit the behavior of a functional material. From the perspective of future, efficient, and sustainable materials, scalable and quantitative approaches that can accurately capture and eventually predict dynamic response will be necessary to go beyond the existence of a stable structure. These approaches will also be important to develop and optimize the mechanisms of processing, function, aging, failure, and eventual recycling of materials.
The overarching goal of the Multiscale Dynamics theme is to accelerate the design of functional materials through the development of theory-guided discovery and autonomous approaches to reveal, quantify, and control multiscale dynamic processes within the nanoscience paradigm. The nanoscale is uniquely suited to probe dynamic processes because of accessibility of far-from-equilibrium conditions in confined geometries. Recent advances in computational techniques are now enabling the scope of nonequilibrium dynamics of nanomaterials to be captured with increasing accuracy.
Three specific research aims will pursue new methodologies to capture, quantify, and eventually predict the motion of specific degrees of freedom:
- Collective response of order parameter fields under far-from-equilibrium conditions
- Nonadiabatic atomic-scale motion and chemical reactions under energetic beams
- Coupling of slow and fast dynamics by multiscale stimulus
The research aims will pursue new methodologies to capture, quantify, and predict the motion of specific degrees of freedom, including the collective response of order parameter fields under far-from-equilibrium conditions, nonadiabatic atomic-scale motion and chemical reactions under energetic beams, and coupling of slow and fast dynamics by multiscale stimulus. Methodologically, the main emphasis in the Molecular Dynamics theme will be on increased temporal resolution of traditionally slow microscopy techniques, increased accuracy, scale and scope of multiscale modeling frameworks, and development of autonomous methods for material dynamics. The emerging understanding of multiscale dynamics will meet emerging priorities and will be used to nucleate new user communities in sustainability, energy, and computing initiatives.