The Non-Equilibrium Energy Research Center (NERC) is built around a core (a "Think Tank") of expert theorists that interact closely with experimentalists working in four carefully selected "Focus Areas" combining the fundamentals of non-equilibrium research with the practice and applications of energy-related material systems, namely Plasmoelectronics, Mechanochemistry, Chemical Networks, and Fundamental Theory of Dissipative Systems. Each and every project we pursue combines experiment with theory. The underlying motive is that experimental effort without any quantitative or theoretical component can rapidly deteriorate into a quest for specific molecules/structures; theory without experiment can lead to practically irrelevant models and/or theories. Instead, our vision is to establish a general methodology for the rational design of adaptive, non-equilibrium materials. Second, we pursue a bottom-up approach, in which non-equilibrium, adaptive systems and materials are built (or self-assembled) from simple components. The bottom-up approach enables us to test theoretical hypotheses at increasing levels of system complexity.

We focus on hard, soft, and hybrid materials. Theory, modeling and simulation efforts, fully integrated with synthesis and characterization, include such approaches as phase-space characteristics and force-dissipation gradients in non-equilibrium systems, non-equilibrium Green's functions for electron transport studies, classical electrodynamics for plasmon behaviors, integrated atomistic, molecular, and coarse-grained molecular dynamics and related methods for extended length and time scale simulations, cluster-move Monte Carlo and agent-based algorithms for predicting non-equilibrium nanoscale assembly, transition path sampling and related methods to study morphological transitions, and classical density functional theory for self-consistent analysis of phase behaviors.


 

The three chief goals of this research are:

1. Significant fundamental insights into the nature of far-from equilibrium kinetics, dynamics, and structure formation for both quantum and classical systems.

2. A robust set of well-characterized, well-modeled physical systems in which far-from-equilibrium behaviors can be used to capture, transduce, store, and utilize many forms of energy.

3. A diverse group of graduates (doctoral and postdoctoral) proficient in the preparation, measurement, and conceptual understanding of far-from-equilibrium systems. These graduates will be a central part of the human resources that the US requires to build a secure energy future based on understanding and creating new materials.

The fundamental challenge and the practical promise of non-equilibrium systems:

Non-equilibrium material systems exhibit at least two characteristics that make them relevant to energy-related applications: (i) Their adaptability to the energetic "status" of the environment can translate into the ability to harness "waste" energy from the environment. (ii) Because non-equilibrium ensembles necessarily entail spatial thermodynamic gradients, they can direct and/or transduce this energy into useful work.

In systems displaced from thermodynamic equilibrium – either into kinetically trapped states or into states, the production of entropy (i.e., dissipation of useful energy) directs the emergence of order. Although virtually all animate systems fall into one of these categories, our knowledge of the non-equilibrium regime is painfully inadequate and the identification of general and predictive rules that describe systems far-from-equilibrium remains one of the greatest challenges of modern science. Despite its difficulty, this challenge is certainly worth undertaking – not only for its fundamental appeal but also for the practical promise. Because they can reside in multiple steady-states controlled by the flux of externally delivered energy (chemical, electromagnetic, or thermal), non-equilibrium systems can adapt to changing environmental conditions, adjust the mode of internal organization, and perform different functions depending the state of experimental signals/controls. Creation of such "adaptive" systems and materials that maintain themselves away from thermodynamic equilibrium require multifunctional and adaptive building blocks. Changing the properties of such blocks by external inputs/stimuli can then lead to changes in material's structure and/or function.

A cornucopia of creative examples of non-equilibrium systems exist in Nature, many of which are related to energy harnessing (photosynthesis), transport (proticity), or transduction (motor proteins). Our Center's goal is to learn how to use the non-equilibrium phenomena as skillfully and efficiently as Nature does, by thinking about new synthetic systems and supporting this effort by theoretical input and foundation.