Exploring Dynamics and Equilibria Across Time and Length Scales

The generation, conversion, and storage of energy, information, and matter involves a range of fundamental processes at and beyond equilibrium that span many orders of magnitude in length and time. This workshop explores enabling concepts that will harness multidisciplinary partnerships to gain a mechanistic understanding and control of these processes, including laws governing materials properties, pathways of chemical transformations, and the connections between microscopic events and macroscopic properties and function. What are the current gaps in our understanding of energy-relevant processes? What prevents us from defining optimal initial conditions and controlling outcomes? How can we quickly identify and mitigate against bottlenecks in complex processes? What suite of capabilities can allow us to simulate working conditions and monitor dynamics, isolating relevant time and length scales while being flexible enough for a broad and diverse set of applications relevant to energy sciences?

The overarching goal of the workshop is to identify gaps in the most fundamental understanding of how the collective properties and transformations of molecules, materials arise from their microscopic constituents, symmetries, and correlations. We will define the instrumentation, infrastructure, and organizational frameworks needed to address these gaps and to gain unbiased views of multiscale phenomena. Can we replace traditional divide-and-conquer with simultaneous multiscale approaches? How do we leverage advances in big data, artificial intelligence, machine learning, and automation to redefine paradigms of scientific workflows for highly parallel multiscale, multimodal experiments coupled with real-time feedback from theory and after-the-fact virtual experiments?

The workshop is divided into two half-day events. The first session will focus on identifying the scientific knowledge gaps, and the second session will focus on opportunities presented by Charter Hill redevelopment for establishing the required infrastructure to address these gaps as exemplified by select case studies. We hope to identify several central concepts for visionary, customized facilities, workflows, and/or future multidisciplinary initiatives.

The workshop will explore the following three main topical areas:

A) Multiscale descriptions of equilibrium phases – the emergence of homogeneity

• How do local and/or rare events define macroscopic properties and function?

• How do we capture and control phenomena that span several length or time scales (e.g. phase changes, glass transitions, coexistence, correlations)?

• How do we understand the transition from quantum to classical descriptions of systems (from electrons to the continuum)?

B) Interfaces & interphases – harnessing heterogeneity

• How do we understand and control novel properties emerging at interfaces?

• How do interfaces transduce energy, communicate information, enable switching, and define chemical outcomes?

• How can quantum phenomena be interfaced with classical devices?

C) Pathways and laws for the flow and interaction of mass, charge, spin, quasi particles, information, and energy

• How do correlated multiscale perspectives best inform a holistic view of complex, dynamic systems?

• What is the smallest set of experiments required to understand dynamic multicomponent systems?

• How do we understand the intrinsic spontaneous processes that define large scale dynamic behavior?