Research pages

_config.yml

@@ -50,7 +50,7 @@ navigation:
   - title: People
     link: /people.html
   - title: Research
-    link: /index.html#research
+    link: /research.html
   - title: News
     link: /index.html#news
   - title: Publications

_data/research.yml

@@ -0,0 +1,171 @@
+intro: >-
+  Our research connects electrochemical materials, physics-based modeling,
+  scientific machine learning, and system-level analysis to design safer,
+  higher-performing batteries and sustainable electrochemical technologies.
+
+sections:
+  - id: research-areas
+    title: Research Areas
+    note: >-
+      Current application areas span batteries, electrochemical manufacturing,
+      scientific AI, automated experimentation, and the infrastructure needed to
+      deploy electrochemical technologies.
+    topics:
+      - title: Battery Electrodes and Interfaces Design
+        publications: battery_materials
+        description: >-
+          We design and model materials for next-generation batteries, including
+          cathodes, anodes, electrolytes, and electrochemical interfaces. This
+          work aims to improve energy density, power capability, safety,
+          lifetime, and performance under demanding operating conditions such as
+          fast charging, low temperature, and high-rate cycling.
+
+      - title: Battery Electrolyte Discovery
+        publications: electrolytes
+        description: >-
+          We develop new approaches for discovering and optimizing battery
+          electrolytes. This work spans liquid and solid electrolyte systems,
+          ion transport, solvation structure, interfacial stability, and
+          formulation design for lithium-ion, lithium-metal, and emerging
+          battery chemistries.
+
+      - title: High-Energy-Density Batteries for Electric Aviation
+        publications: electric_aviation
+        description: >-
+          We develop battery materials, models, and design principles for
+          electric aviation, where cells must meet stringent requirements for
+          specific energy, power and lifetime. This research connects materials
+          design to aircraft-relevant duty cycles and system-level performance
+          targets.
+
+      - title: Battery Modeling, Management, and Control
+        publications: battery_modeling
+        description: >-
+          We build models that connect electrochemical mechanisms to cell- and
+          system-level behavior. These models support performance prediction,
+          degradation analysis, state estimation and optimization.
+
+      - title: Electrocatalysis and Electrochemical Manufacturing
+        publications: electrocatalysis_manufacturing
+        description: >-
+          We design and analyze electrochemical systems for sustainable chemical
+          and materials production. Research areas include ammonia synthesis,
+          low-carbon iron and cement production, and broader efforts to
+          electrify chemical manufacturing.
+
+      - title: Electric Mobility and Charging Infrastructure
+        publications: mobility_charging
+        description: >-
+          We have studied the broader energy-system implications of
+          battery-powered transportation, including electric vehicle adoption,
+          charging infrastructure deployment, battery cost modeling, and
+          techno-economic analysis. This work connects electrochemical
+          technology development to transportation and infrastructure planning.
+
+      - title: Foundation Models for Molecules and Materials
+        publications: foundation_models
+        description: >-
+          We train and apply large-scale foundation models that learn general
+          representations of molecules, crystals, and materials from large
+          datasets. These models can be adapted to downstream tasks such as
+          property prediction, electrolyte screening, molecular discovery, and
+          materials design.
+
+      - title: AI Agents for Scientific Research
+        publications: ai_agents
+        description: >-
+          We develop AI agents that can plan, execute, monitor, and refine
+          scientific workflows. In materials simulation, this includes agentic
+          systems that coordinate structure generation, density functional
+          theory workflows, convergence testing, high-performance computing job
+          submission, error handling, and result interpretation. The DREAMS
+          framework is an example of this direction, using a hierarchical
+          multi-agent system for DFT-based materials simulation.
+
+      - title: Automated Experimentation and Self-Driving Labs
+        publications: automated_experimentation
+        description: >-
+          We develop and use automated experimental workflows that combine
+          robotics, data infrastructure, and machine learning. These platforms
+          support rapid preparation, measurement, and optimization of
+          electrolyte formulations. We developed the Clio robotic platform,
+          which integrates multiple experimental modules under a shared software
+          framework, ElyteOS. It autonomously prepares liquid formulations,
+          performs electrochemical measurements, and characterizes their
+          properties. Complementing Clio, the SALSA (Salt Solubility Assessment)
+          module uses a deep learning model for optical recognition, capturing
+          real-time dissolution curves.
+
+  - id: research-methods
+    title: Research Methods
+    note: >-
+      The group combines electronic-structure simulation, molecular dynamics,
+      continuum electrochemical modeling, differentiable physics, phase-field
+      modeling, and high-performance computing.
+    topics:
+      - title: First-Principles Electronic-Structure Modeling
+        publications: first_principles
+        description: >-
+          We use Density Functional Theory (DFT) to study structure-property
+          relation, material stability, transition states, electronic
+          structures, and interfacial reactions. These simulations provide
+          molecular- and atomic-scale insight into electrochemical materials and
+          properties.
+
+      - title: Molecular Dynamics
+        publications: molecular_dynamics
+        description: >-
+          We use Molecular Dynamics (MD) to study solvation structures and
+          transport properties (diffusivity, ionic conductivity, viscosity, etc)
+          of electrolytes to facilitate next-generation electrolyte design. We
+          also apply and develop machine learning interatomic potentials for
+          studying disordered materials and performing high-fidelity large-scale
+          atomistic simulations.
+
+      - title: Continuum Scale Electrochemical Modeling
+        publications: continuum_electrochemical_modeling
+        description: >-
+          We develop models that bridge length and time scales, from atomistic
+          chemistry to transport, interfaces, cell behavior, and system-level
+          performance. This includes models for next generation chemistries such
+          as silicon anodes and conversion cathodes which can not be fully
+          studied using conventional Doyle-Fuller-Newman or Single Particle
+          battery models.
+
+      - title: Differentiable Physics
+        publications: differentiable_electrochemistry
+        description: >-
+          We develop solver-in-the-loop style differentiable models for the
+          purposes of parameter estimation and inverse design. Recent work
+          includes an end-to-end differentiable approach for connecting
+          electrochemical theory with experimental data and learning optimal TVD
+          flux limiters for finite volume schemes. In the past we have also
+          worked on learning closure models using this approach for wall bounded
+          turbulent flows.
+
+
+      - title: Phase-Field Modeling
+        publications: phase_field
+        description: >-
+          We use phase-field models to study morphological evolution in
+          electrochemical materials, with emphasis on how transport, reaction
+          kinetics, and interfacial energetics govern dendrite growth,
+          deposition stability, and degradation. Representative examples include
+          phase-field simulations of lithium electrodeposition and the design of
+          liquid crystalline electrolytes for stabilizing metal deposition and
+          suppressing dendrites.
+
+      - title: High-Performance Computing
+        publications: hpc
+        description: >-
+          We use high-performance computing to scale simulations, materials
+          screening, electrochemical modeling, AI agents, and foundation model
+          training. Large-scale computing enables the group to explore chemical
+          and materials spaces that would be inaccessible with conventional
+          workflows. We have dedicated access to the Artemis high-performance
+          computing cluster, housed in the University of Michigan Lighthouse,
+          which provides CPU, GPU, and large-memory resources for molecular
+          simulation, machine learning, and agentic workflow development. In
+          addition to Artemis, the group has received substantial national
+          cyberinfrastructure allocations through the NSF ACCESS and DOE INCITE
+          programs.

_data/research_publications.yml

@@ -0,0 +1,108 @@
+battery_materials:
+  - title: "Thermodynamic Origin of Li Underpotential and Overpotential Deposition on Current Collectors"
+    url: "https://pubs.acs.org/doi/full/10.1021/acs.jpcc.5c01078"
+    image: "img/papers/underpotential.jpeg"
+  - title: "Effect of Weakened Bond Covalence on the Electronic, Thermal, and Elastic Properties of Disordered Graphite Monofluorides"
+    url: "https://pubs.acs.org/doi/full/10.1021/acs.jpcc.5c02056"
+    image: "img/papers/cfx.jpeg"
+
+electrolytes:
+  - title: "Differentiable Modeling and Optimization of Non-Aqueous Li-based Battery Electrolyte Solutions Using Geometric Deep Learning"
+    url: "https://doi.org/10.1038/s41467-024-51653-7"
+    image: "img/papers/differentiable_electrolytes.png"
+  - title: "Autonomous Optimization of Non-Aqueous Li-Ion Battery Electrolytes via Robotic Experimentation and Machine Learning Coupling"
+    url: "https://www.nature.com/articles/s41467-022-32938-1"
+    image: "img/papers/autonomous_electrolytes.png"
+
+electric_aviation:
+  - title: "Performance Metrics Required of Next-Generation Batteries to Electrify Commercial Aircraft"
+    url: "https://pubs.acs.org/doi/abs/10.1021/acsenergylett.9b02574"
+    image: "img/papers/electric_aircraft_metrics.jpg"
+  - title: "A Battery Dataset for Electric Vertical Takeoff and Landing Aircraft"
+    url: "https://doi.org/10.1038/s41597-023-02180-5"
+    image: "img/papers/evtol_dataset.jpg"
+
+battery_modeling:
+  - title: "Open-Circuit Voltage Models Should Be Thermodynamically Consistent"
+    url: "https://pubs.acs.org/doi/full/10.1021/acs.jpclett.3c03129"
+    image: "img/papers/ocv_thermodynamics.jpg"
+  - title: "A Model Predictive Control Scheme for Fast Charging via Accurate Quadratic Battery Models"
+    url: "https://ieeexplore.ieee.org/abstract/document/9867614"
+    image: "img/papers/mpc_fast_charging.jpg"
+
+electrocatalysis_manufacturing:
+  - title: "Lithium Nitride Formation in Lithium-Mediated Electrochemical Ammonia Synthesis Can Be Enhanced with the Right Proton Donor"
+    url: "https://www.sciencedirect.com/science/article/pii/S002195172500315X"
+    image: "img/papers/lithium_nitride_toc.jpg"
+  - title: "Electrowinning for Room-Temperature Ironmaking: Mapping the Electrochemical Aqueous Iron Interface"
+    url: "https://pubs.acs.org/doi/full/10.1021/acs.jpcc.4c01867"
+    image: "img/papers/electrowinning_iron.jpg"
+
+mobility_charging:
+  - title: "Scaling Behavior for Electric Vehicle Chargers and Road Map to Addressing the Infrastructure Gap"
+    url: "https://eeg.engin.umich.edu/evse-scaling-behavior/"
+    image: "img/papers/evse_scaling.jpg"
+  - title: "INCEPTS: Software for High-Fidelity Electric Vehicle En Route State of Charge Estimation, Fleet Analysis and Charger Deployment"
+    url: "https://doi.org/10.1016/j.etran.2021.100106"
+    image: "img/papers/incepts.jpg"
+
+first_principles:
+  - title: "DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation"
+    url: "https://arxiv.org/abs/2507.14267"
+    image: "img/papers/dreams_cover.png"
+  - title: "Quantifying Robustness of DFT Predicted Pathways and Activity Determining Elementary Steps for Electrochemical Reactions"
+    url: "https://dx.doi.org/10.1063/1.5056167"
+    image: "img/papers/dft_pathway_robustness.jpg"
+
+molecular_dynamics:
+  - title: "Contrasting Sodium-Ion and Lithium-Ion Localized High-Concentration Electrolytes with Molecular Dynamics Simulations"
+    url: "https://iopscience.iop.org/article/10.1149/MA2025-025785mtgabs"
+    image: "img/papers/sodium_lhce_cover.jpg"
+  - title: "Understanding Ion Pairing in High-Salt Concentration Electrolytes Using Classical Molecular Dynamics Simulations and Its Implications for Nonaqueous Li-O2 Batteries"
+    url: "https://dx.doi.org/10.1021/acs.jpcc.8b00944"
+    image: "img/papers/ion_pairing_high_salt.jpg"
+
+continuum_electrochemical_modeling:
+  - title: "Universal Battery Performance and Degradation Model for Electric Aircraft"
+    url: "https://arxiv.org/abs/2008.01527"
+    image: "img/papers/universal_aircraft_battery_model.jpg"
+  - title: "Open-Circuit Voltage Models Should Be Thermodynamically Consistent"
+    url: "https://pubs.acs.org/doi/full/10.1021/acs.jpclett.3c03129"
+    image: "img/papers/ocv_thermodynamics.jpg"
+
+differentiable_electrochemistry:
+  - title: "Differentiable Electrochemistry: A Paradigm Characterizing Physical Laws in Electrochemical Systems"
+    url: "https://pubs.acs.org/doi/10.1021/acsenergylett.5c03761"
+    image: "img/papers/diff_electrochemistry.jpeg"
+  - title: "Learning Second-Order TVD Flux Limiters Using Differentiable Solvers"
+    url: "https://pubs.aip.org/aip/pof/article/38/3/036102/3381829/Learning-second-order-total-variation-diminishing"
+    image: "img/papers/diff_tvd.jpeg"
+
+foundation_models:
+  - title: "Foundation Models for Discovery and Exploration in Chemical Space"
+    url: "https://arxiv.org/abs/2510.18900"
+    image: "img/papers/scaling.svg"
+  - title: "CLOUD: A Scalable and Physics-Informed Foundation Model for Crystal Representation Learning"
+    url: "https://arxiv.org/abs/2506.17345"
+    image: "img/papers/scope.png"
+
+ai_agents:
+  - title: "DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation"
+    url: "https://arxiv.org/abs/2507.14267"
+    image: "img/papers/dreams_cover.png"
+
+automated_experimentation:
+  - title: "ElyteOS: Software for Automated Electrolyte Preparation, Measurement, and Data Management"
+    url: "https://chemrxiv.org/doi/full/10.26434/chemrxiv-2025-6wq3x"
+    image: "img/papers/elyteos.jpg"
+  - title: "SALSA: A Low-Cost Self-Driving Lab for Salt Solubility Assessment for Battery Electrolytes"
+    url: "https://chemrxiv.org/doi/full/10.26434/chemrxiv-2025-17lfp"
+    image: "img/papers/salsa.gif"
+
+phase_field:
+  - title: "Open-Sourcing Phase-Field Simulations for Accelerating Energy Materials Design and Optimization"
+    url: "https://doi.org/10.1021/acsenergylett.0c01904"
+    image: "img/papers/open_source_phase_field.jpeg"
+  - title: "Phase-Field Simulations of Lithium Dendrite Growth with Open-Source Software"
+    url: "https://dx.doi.org/10.1021/acsenergylett.8b01009"
+    image: "img/papers/phase_field_dendrite.jpeg"

_data/software.yml

@@ -1,3 +1,26 @@
+MISTModels:
+  title: MIST
+  link: "https://huggingface.co/mist-models"
+  description: "MIST is a family of molecular foundation models for molecular property prediction."
+  image: /img/software/mist_logo_v0.png
+  year: 2026
+  authors: "Anoushka Bhutani, Alexius Wadell"
+
+SmirkTokenizer:
+  title: Smirk
+  link: "https://eeg.engin.umich.edu/smirk/"
+  description: "Smirk is a chemistry-specific tokenizer that provides complete coverage of the OpenSMILES specification."
+  image: /img/software/smirk-logo.svg
+  year: 2025
+  authors: "Alexius Wadell, Anoushka Bhutani"
+
+ASIMTools:
+  title: Atomic SIMulation Tools
+  link: "https://eeg.engin.umich.edu/asimtools/"
+  description: "A lightweight workflow and simulation manager for reproducible atomistic simulations that can be transferred across environments, calculators and structures on Unix systems. ."
+  year: 2023
+  authors: "Mgcini Keith Phuthi, Emil Annevelink"
+
 BatteryCost:
   title: "BatteryCost.jl"
   link: "https://github.com/BattModels/BatteryCost"
@@ -25,7 +48,6 @@ ChemistryFeaturization:
   authors: "Rachel Kurchin, Anant Thazhemadam, Sean Sun"
 
 
-
 MHC_DOS:
  title: "MHC_DOS"
  link: "https://github.com/aced-differentiate/MHC_DOS"

_includes/research-publications.html

@@ -0,0 +1,22 @@
+{% assign papers = include.items %}
+{% if papers %}
+<div class="research-publications">
+    <div class="research-paper-list">
+        {% for paper in papers %}
+        <a class="research-paper{% unless paper.image %} research-paper-no-image{% endunless %}"
+           href="{{ paper.url }}"
+           target="_blank"
+           rel="noopener">
+            {% if paper.image %}
+            <span class="research-paper-image">
+                <img src="{{ site.baseurl }}/{{ paper.image }}" alt="{{ paper.title | escape }}" loading="lazy">
+            </span>
+            {% endif %}
+            <span class="research-paper-content">
+                <span class="research-paper-title">{{ paper.title }}</span>
+            </span>
+        </a>
+        {% endfor %}
+    </div>
+</div>
+{% endif %}