Nonequilibrium Molecular Dynamics: Dynamical Consistency Across Scales

WIth support from the Chemical Theory, Models and Computational Methods (CTMC) program in the Division of Chemistry, Professor Rigoberto Hernandez of Johns Hopkins University and his team will work to advance the rules describing molecular science at multiple scales. A fundamental challenge to the use of simulation and theory to predict and design chemistry is the requirement that such systems must be specified at atomic resolution, at the scale in which the system functions (generally as large as beaker or a chemical refinery), and everything in between.

The coarse- graining of electrons, allowing for the propagation of all-atom molecular dynamics has already proved to be critical in revealing the properties of molecules and assemblies with nearly up to a billion atoms. Professor Hernandez will develop coarse-grained representations and the equations of motion needed to accurately describe molecular-specified solutions and materials through the middle scales in length and time for systems ranging from a billion to a septillion atoms.

Dr. Hernandez will also advance science generally through his leadership and mentoring of students, staff, chemistry faculties and broader audiences through approaches increasing diversity, equity and inclusion within the chemical enterprise.

Rigoberto Hernandez of Johns Hopkins University will work to advance understanding and tools for propagating chemical systems that are structurally and dynamically consistent in the sense that observables and their non-equilibrium behavior can be accurately and precisely described at every scale. Specifically, the major objectives of his work are to: (i) characterize far-from-equilibrium dynamics of molecular to mesoscale systems driven by macroscale disturbances using reduced-dimensional models; (ii) develop the theory to predict the intrinsic pathways for nonequilibrium pathways in processes involving many particles heterogeneously which is preserved across multiple space and time scales, and (iii) advance the stochastic hard core (SHC) model for complex solvents, benchmark the proposed algorithms for structural and dynamical consistency, and develop a new framework for approximately identifying the pathways in heterogeneous chemical systems exhibiting a hierarchy of interactions at multiple time and length scales.

Dr. Hernandez has also been involved and will continue to be involved in efforts to (i) broaden the use of theoretical and computational tools in chemical dynamics beyond its developers, (ii) increase learning and appreciation of chemistry in the education of undergraduate students and graduate students both inside and outside of the classroom, (iii) engage the general public, and (iv) help diversify the faculty in research-active chemistry departments through his direction of the Open Chemistry Collaborative in Diversity Equity (OXIDE) and the Academic Leadership Training (ALT) workshops.

His research findings will be disseminated widely through peer-reviewed publications, and postings on EveryWhereChem, and through scientific and public lectures.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.