ACED: Accelerated Computational Electrochemical systems Discovery

Two key efforts to curb global greenhouse gas emissions involve reducing CO2 into energy-dense liquid fuels and replacing the energy-intensive Haber-Bosch process for nitrogen reduction with an electrochemical alternative. In addition, efforts to electrify long-distance trucking or aviation are limited by the low-energy density of modern lithium-ion chemistries compared to petroleum fuels. Novel materials can address both of these challenges; however, systematic, theoretical evaluations of candidate material systems in-silico are limited to small design spaces and low-fidelity screening that fail to model realistic operating conditions.

The goal of this project is to alter this paradigm by enabling rapid, high-fidelity screening of large numbers of electrochemical functional materials for use in new energy technologies. The team brings together complementary expertise in advanced computing, numerical methods, and materials science. Overall, the team expects to accelerate the overall energy material development and optimization process by 80%.


Project Overview

This project involves software development efforts for accelerated solution of differential and algebraic equations describing the kinetics of the electrochemical systems, integration of these solvers with machine learning approaches, and global optimization over the chemical design space. The high-value candidates will be tested experimentally, validating the entire approach.

Cell-scale battery modeling (P2D/DFN models)

Cell-scale battery modeling (P2D/DFN models)

We are generating cell-scale battery models from porous-electrode theory (such as the P2D/DFN model) from PyBaMM in ModelingToolkit.jl to leverage the simulating power of the SciML ecosystem - either using Method of Lines (finite differences then ODE/DAE solvers) or by surrogatization with Physics-Informed Neural Networks. We will also develop hybrid models that directly incorporate experimental data into the models.

Integrated workflow for automated around-the-clock experiments

Integrated workflow for automated around-the-clock experiments

We integrated each section of the workflow to build an automated data pipleine which enables experiments to run 24 hours a day. Modeling results are saved to the database and used in the next sequential learning cycle.

High-throughput density functional theory calculations

To rapidly generate a large-scale database of reaction intermediate structures, we are developing an automated DFT framework. This will simultaneously accelerate adsorption energy computations while systematically accumulating and manipulating output data in a manner for ease of integration into machine learning models. Moreover, it will facilitate the overall closed-loop sequential learning approach to explore new systems.

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Sequential learning for design of experiments

We will perform physics-aware machine learning to iteratively guide simulations towards candidate materials. This sequential learning approach will enable an efficient and uncertainty-driven exploration of the high-dimensional design spaces encompassed in this work while allowing for multi-objective optimization of catalyst parameters.

Physics-informed Surrogate ML Models

Building on the success of methods such as Crystal Graph Convolutional Neural Networks and Equivariant Neural Networks in predicting properties of crystalline solids as well as software packages for molecular machine learning such as DeepChem, we are developing software to combine these techniques to rapidly and accurately predict energetics of the adsorption processes critical to catalysis of reactions such as nitrogen reduction, as well as to screen novel electrolyte molecules and blends.

Accelerated solution of microkinetic differential equations

Leveraging the advanced numerical techniques implemented in the Julia programming language, we are developing customized solutions to dramatically speed up the solutions of the challenging stiff differential algebraic equations (DAE’s) that describe the interactions of chemical species on catalytic surfaces.



Venkat Viswanathan
Associate Professor of Mechanical Engineering, Carnegie Mellon University
Alan Edelman
Professor of Applied Mathematics, Massachusetts Institute of Technology
Viral Shah
Viral Shah
Co-Founder and CEO, Julia Computing, Inc.
Chris Rackauckas
Scientific Advisor, Julia Computing, Inc.
Bryce Meredig
Bryce Meredig
CSO and Co-Founder, Citrine Informatics
James Saal
James Saal
Manger of External Research Programs, Citrine Informatics

Postdoctoral Researchers

Rachel Kurchin
MolSSI Postdoctoral Fellow, Carnegie Mellon Mechanical Engineering and Materials Science and Engineering
Vinay Hegde
Vinay Hegde
Postdoctoral Fellow, Citrine Informatics
Dong Zhang
Dong Zhang
Postdoctoral Research Associate, CMU Mechanical Engineering
Valentin Sulzer
Postdoctoral Research Associate, Carnegie Mellon University
Emil Annevelink
Postdoctoral Research Associate, Carnegie Mellon Mechanical Engineering
Emmanuel Lujan
Postdoctoral Research Associate, MIT Julia Lab

Research Staff

Eric Muckley
Eric Muckley
Research Scientist, Citrine Informatics
Dhairya Gandhi
Data Scientist, Julia Computing
Paul Shen
Paul Shen
Post-master's Researcher
Kirill Zubov
Developer of NeuralPDE.jl
Zoe McCarthy Z
Zoe McCarthy
Research Engineer, MIT Julia Lab
Dwaraknath Gnaneshwar
Research Engineer

Graduate Students

Lance Kavalsky
NSERC Graduate Fellow, CMU Mechanical Engineering
Dilip Krishnamurthy
PhD Student, CMU Mechanical Engineering
Lydia Tsiverioti
Lydia Tsiverioti
PhD Student, CMU Mechanical Engineering
Jiankun (Kian) Pu
Jiankun (Kian) Pu
PhD Student, CMU Mechanical Engineering
Ranjan Anantharaman
PhD Student, MIT Math
Xiaoyu (Sean) Sun
Xiaoyu (Sean) Sun
Master's Student, CMU Computer Science
Matthew Johnson
Matthew Johnson
PhD Student, MIT Chemical Engineering


Bharath Ramsundar
Lead developer for DeepChem
Shaojie Bai S
Shaojie Bai
PhD Student, CMU Computer Science
Michael F. Herbst
Postdoctoral Researcher, RWTH Aachen University
David Poole
David Poole
PhD Student, Iowa State University
Anant Thazhemadam
Undergraduate Student, PES University


  • November 26, 2019
    The Scott Institute published a news piece announcing our award! Check it out here!
  • November 20, 2019
    See the Julia award announcement here!

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