62 citations · 403 across the 25 of their papers we have counts for
26 papers
Machine learning method to determine concentrations of structural defects in irradiated materials
Landon Johnson, Walter Malone, Jason Rizk +4
The formation and subsequent growth of structural defects in an irradiated material can strongly influence the material's performance in technological and industrial applications.…
Neuromorphic heat transport effects in a molecular junction
Renai Chen, Galen T. Craven
Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing…
Stoichiometrically-informed symbolic regression for extracting chemical reaction mechanisms from data
Manuel Palma Banos, Joel D. Kress, Rigoberto Hernandez +1
A data-driven computational method is introduced to extract chemical reaction mechanisms from time series chemical concentration data. It is realized through the use of dynamic sym…
Ensemble Knowledge Distillation for Machine Learning Interatomic Potentials
Sakib Matin, Emily Shinkle, Yulia Pimonova +5
The quality of machine learning interatomic potentials (MLIPs) strongly depends on the quantity of training data as well as the quantum chemistry (QC) level of theory used. Dataset…
Teacher-student training improves accuracy and efficiency of machine learning interatomic potentials
Sakib Matin, Alice E. A. Allen, Emily Shinkle +9
Machine learning interatomic potentials (MLIPs) are revolutionizing the field of molecular dynamics (MD) simulations. Recent MLIPs have tended towards more complex architectures tr…
Heat Transport Hysteresis Generated through Frequency Switching of a Time-Dependent Temperature Gradient
Renai Chen, Galen T. Craven
A stochastic energetics framework is applied to examine how periodically shifting the frequency of a time-dependent oscillating temperature gradient affects heat transport in a nan…
Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural Networks
Emily Shinkle, Aleksandra Pachalieva, Riti Bahl +4
Coarse-graining is a molecular modeling technique in which an atomistic system is represented in a simplified fashion that retains the most significant system features that contrib…
The effect of temperature oscillations on energy storage rectification in harmonic systems
Renai Chen, Galen T. Craven
Rectification, the preferential transport of a current in one direction through a system, has garnered significant attention in molecules because of its importance for controlling…
Molecular heat transport across a time-periodic temperature gradient
Renai Chen, Tammie Gibson, Galen T. Craven
The time-periodic modulation of a temperature gradient can alter the heat transport properties of a physical system. Oscillating thermal gradients give rise to behaviors such as mo…
Optical and Transport Properties of Plasma Mixtures from Ab Initio Molecular Dynamics
Alexander J. White, Galen T. Craven, Vidushi Sharma +1
Predicting the charged particle transport properties of warm dense matter / hot dense plasma mixtures is a challenge for analytical models. High accuracy ab initio methods are more…
Data-driven methods for diffusivity prediction in nuclear fuels
Galen T. Craven, Renai Chen, Michael W. D. Cooper +6
The growth rate of structural defects in nuclear fuels under irradiation is intrinsically related to the diffusion rates of the defects in the fuel lattice. The generation and grow…
Energy transport between heat baths with oscillating temperatures
Renai Chen, Tammie Gibson, Galen T. Craven
Energy transport is a fundamental physical process that plays a prominent role in the function and performance of myriad systems and technologies. Recent experimental measurements…
Analytical solutions of the Arrhenius-Semenov problem for constant volume burn
Galen T. Craven
Analytical solutions to the Semenov thermal ignition problem for constant volume burn governed by Arrhenius reaction kinetics are derived. Specifically, an approximate analytical s…
Electron hopping heat transport in molecules
Galen T. Craven, Abraham Nitzan
The realization of single-molecule thermal conductance measurements has driven the need for theoretical tools to describe conduction processes that occur over atomistic length scal…
Wiedemann-Franz Law for Molecular Hopping Transport
Galen T. Craven, Abraham Nitzan
The Wiedemann-Franz (WF) law is a fundamental result in solid-state physics that relates the thermal and electrical conductivity of a metal. It is derived from the predominant orig…
Upside/Downside statistical mechanics of nonequilibrium Brownian motion. I. Distributions, moments, and correlation functions of a free particle
Galen T. Craven, Abraham Nitzan
Statistical properties of Brownian motion that arise by analyzing, separately, trajectories over which the system energy increases (upside) or decreases (downside) with respect to…
Upside/Downside statistical mechanics of nonequilibrium Brownian motion. II. Heat transfer and energy partitioning of a free particle
Galen T. Craven, Renai Chen, Abraham Nitzan
The energy partitioning during activation and relaxation events under steady-state conditions for a Brownian particle driven by multiple thermal reservoirs of different local tempe…
Electron transfer at thermally heterogeneous molecule-metal interfaces
Galen T. Craven, Abraham Nitzan
The rate of electron transfer between a molecular species and a metal, each at a different local temperature, is examined theoretically through implementation of a bithermal (chara…
Electrothermal Transistor Effect and Cyclic Electronic Currents in Multithermal Charge Transfer Networks
Galen T. Craven, Abraham Nitzan
A theory is developed to describe the coupled transport of energy and charge in networks of electron donor-acceptor sites which are seated in a thermally heterogeneous environment,…
Electron-Transfer-Induced Thermal and Thermoelectric Rectification
Galen T. Craven, Dahai He, Abraham Nitzan
Controlling the direction and magnitude of both heat and electronic currents using rectifiers has significant implications for the advancement of molecular circuit design. In order…
Electron transfer across a thermal gradient
Galen T. Craven, Abraham Nitzan
Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport a…
Transition state trajectory stability determines barrier crossing rates in chemical reactions induced by time-dependent oscillating fields
Galen T. Craven, Thomas Bartsch, Rigoberto Hernandez
When a chemical reaction is driven by an external field, the transition state that the system must pass through as it changes from reactant to product -for example, an energy barri…
Chemical reactions induced by oscillating external fields in weak thermal environments
Galen T. Craven, Thomas Bartsch, Rigoberto Hernandez
Chemical reaction rates must increasingly be determined in systems that evolve under the control of external stimuli. In these systems, when a reactant population is induced to cro…
Persistence of transition state structure in chemical reactions driven by fields oscillating in time
Galen T. Craven, Thomas Bartsch, Rigoberto Hernandez
Chemical reactions subjected to time-varying external forces cannot generally be described through a fixed bottleneck near the transition state barrier or dividing surface. A naive…