There are two related projects, both focused on making air safe, including from bioaersols like COVID.

1) Photocatalysis for Air Purification: Photocatalysis is one method for helping degrade harmful airborne particles, like COVID-19, which our lab is investigating in a partnership with a start-up company. Undergraduates interested in designing experimental setups and microbiological experiments are well-suited for this project. Candidates with experience in culturing microorganism/relevant wet lab experience is preferred.

2) Acoustic removal of aerosols: Sound waves can interact with small particles like aerosols, and be used to manipulate their motion. In this project, we aim to invent the first system that can make air safe with sound waves.

Biological Characterization and Imaging, Biological Simulation and Technology, Energy and Environment, Engineering the Built Environment, Fluid Modelling and Simulation, Material Modeling and Simulation, Material Processing and Characterization, Nanotechnology

• No Major Restriction

All applicants should have an interest in photochemistry, microbiology, aerosol sciences, and experimental research. In addition to the required skills mentioned in the points above, applicants with additional experience with some of the following programs are preferred: Python and Adobe Illustrator. What experience will you gain? • Hands on research experience and potential co-authorship in high impact journals • Application of engineering fundamentals to important societal problems • Research credit hours (and potential opportunities for financial compensation in the summer) • Networking opportunities with academic and industry leaders

Mechanical Engineering

David Warsinger

We seek to modify the deformation characteristics of bone through a pharmacological treatment. This project would demonstrate such a concept using animal bone. Treated and untreated bone will be made available for the interrogation of bone by x-rays. Students will be engaged in the data interpretation of x-ray scattering experiments on bone, not subjected to mechanical loads or subjected to mechanical loads.

Biological Characterization and Imaging, Biological Simulation and Technology, Material Modeling and Simulation, Material Processing and Characterization, Other

Materials Characterization, X-ray techniques; Experience in lab work

School of Mechanical Engineering

Thomas Siegmund

In the coming years, countries around the world will make concerted efforts to decarbonize various industries and technologies to help prevent and reverse climate change. Currently, thermal dehydration accounts for 10-20% of all industrial energy consumption and relies heavily on the combustion of fossil fuels. Vapor compression heat pumps, like those used in building air conditioners, offer a high-efficiency, electrically driven heat source for industrial drying applications, however there are many barriers preventing broad implementation. Our team at Purdue has proposed a new thermal drying system concept that employs unique materials and exploits clever thermodynamic design to provide up to 40% energy and emissions savings. As part of this work, we are developing system models/simulations, designing and building prototype systems, and performing advanced materials research, thus providing a breadth of exciting opportunities for aspiring scientists and engineers. This research is also heavily tied to our work on energy efficient thermal systems for buildings and water/energy sustainability, and the student who joins the project will be exposed to many research topics within the Water-Energy Nexus.

Composite Materials and Alloys, Energy and Environment, Engineering the Built Environment, Fluid Modelling and Simulation, Material Modeling and Simulation, Material Processing and Characterization, Microelectronics, Nanotechnology, Thermal Technology

• No Major Restriction

Applicants should have a general interest in energy and sustainability. Should also have a strong background/interest in thermodynamics, heat transfer, and/or materials science. Applicants with experience in some (not all) of the following are preferred: LabVIEW, Python (Jupyter, Google Colab, etc.) Engineering Equation Solver, MATLAB, 3D-CAD Software, prototype design/manufacturing, and Adobe Illustrator. 2nd semester Sophomores, Juniors, and 1st semester Seniors are preferred.

Mechanical Engineering

Jim Braun

The student will start with the metallographic preparation training and make many samples for the experiments. The student will then fabricate the samples using the patented equipment in the lab. The student will work with graduate students on material characterization. The student will also develop the finite element model to simulate the thermal and stress fields. Except the experiments and simulations, the student is expected to read literatures, make a presentation in the weekly meeting, write progress reports.

Composite Materials and Alloys, Material Modeling and Simulation, Material Processing and Characterization, Thermal Technology, Other

• No Major Restriction

Nuclear Engineering

Yi Xie

The project is to manufacture programmable heterogeneous digital materials. These materials consist of an engineered heterogeneity in polymer matrix to yield various effective stress strain reactions that are nonlinear and programmable. The student will primarily engage in reviewing the relevant literature in the field and support in performing experiments.

Material Modeling and Simulation

• No Major Restriction

Matlab, and lab experience, 3D printing

Mechanical Engineering

James Gibert

Superconducting (SC) circuit is a promising platform for realizing small quantum computers and other applications in quantum information sciences. The goal of the project is to improve the design of so-called "flux-bias-lines" on SC quantum devices that is critical for the accurate control of superconducting qubits. The student will be involved in the design, modeling, and numerical simulation of the flux-bias-lines. They will learn how to perform simulation and optimization in commercial physics simulation software (Comsol and Ansys). The improved design will make a direct impact on future devices in the lab.

This project focuses primarily on analytical design and numerical modeling. However, the student will also have a chance to participate in other experiments, working with other graduate and undergraduate researchers in the lab. These could include building microwave and radio-frequency electronics and custom hardware for the control and measurement of SC quantum devices.

Material Modeling and Simulation, Nanotechnology

• Physics
• Electrical Engineering
• Computer Engineering
• Materials Engineering

Freshman-level electricity and magnetism, and a basic understanding of electrical circuits are strongly recommended. Coding experience, preferably in python, will be very useful. If you love building things (whether it's hardware, software, or a mix), and love solving puzzles, there is a very high chance that you will enjoy and excel in this project.

Physics and Astronomy

Ruichao Ma

Lithium ion (Li-ion) batteries are ubiquitous. Thermal, electrochemical, and degradation characteristics of these systems are critical toward safer and high-performance batteries for electric vehicles. As part of this research, physics-based and data-driven analytics of experimental and simulated performance under normal and anomalous operating conditions of lithium-ion and lithium metal batteries will be performed.

The final deliverable will be one research report (based on weekly progress presentations and updates) and one final presentation.

Energy and Environment, Material Modeling and Simulation, Material Processing and Characterization, Thermal Technology

Strong analytical skill and desire to learn new experimental and modeling & analysis tools.

Mechanical Engineering

Partha Mukherjee

This project is one of several SCALE SURF research projects. SCALE projects are restricted to students who are U.S. Citizens. By applying to this project, you can be considered for any of the SCALE projects with one application. See https://nanohub.org/groups/scale/research_su23 to view all of the SCALE SURF research projects for summer 2023.

Interposer is one of the most potential solutions for future 3D integration with ultrafine pitch. Silicon interposer has been developed in both industry and academia. However, silicon interposer has limitations, such as low productivity due to limited wafer size, extra expensive semiconductor fabrication processes, and poor electrical properties like insert loss and signal crosstalk. On the contrary, glass can be one kind of promising material as an interposer because of its excellent properties, such as good electrical resistivity, relatively low CTE compared to organic material, and possible high productivity with big panel sizes provided by glass suppliers.

Recent research studies have mainly focused on three challenges in glass interposer technology: (1) formation of the fine pitch via, which is more difficult than through silicon via (TSV) due to the unfavorable etching process ; (2) via metallization and via filling process, which become much more complicated because of the rough morphology of TGV surface, and difficulty to fill the tapered via through Damascus electroplating; (3) reliability concern, which is caused by brittleness and poor mechanical strength of glass.

Through glass via fabrications
Reference: Wei, T. W., Cai J.*, et al. Performance and reliability study of TGV interposer in 3D integration[C]//2014 IEEE 16th Electronics Packaging Technology Conference (EPTC). IEEE, 2014: pp. 601-605.

In your application, please specify which of the SCALE technical areas you are most interested in. The technical areas are:
• Radiation Hardening
• System-on-Chip
• Heterogenous Integration/ Advanced Packaging
• Program Evaluation
Be sure to name any specific SCALE projects you are interested in, and include information about how you meet the required and desired experience and skills for each of these projects.

For US citizen students who are interested: you can become part of the Purdue microelectronics program called SCALE, sponsored by the Department of Defense. In SCALE, you will have opportunities for continuing research (paid or for credit) and industry and government internships throughout your time at Purdue. Please apply to SCALE here: https://research.purdue.edu/scale/.

Advanced Packaging, Heterogeneous Integration, Material Modeling and Simulation, Material Processing and Characterization, Microelectronics, Nanotechnology, System-on-a-Chip

• Electrical Engineering
• Mechanical Engineering
• Materials Engineering

1. Microelectronics, micro/nanotechnology courses 2. Clean room fabrication experience 3. Enthusiasm for material fabrication and characterizations 4. Familiar with SEM, and TEM analysis.

ME

Tiwei Wei

This project is one of several SCALE SURF research projects. SCALE projects are restricted to students who are U.S. Citizens. By applying to this project, you can be considered for any of the SCALE projects with one application. See https://nanohub.org/groups/scale/research_su23 to view all of the SCALE SURF research projects for summer 2023.

For the typical 3D integration scheme, die-to-wafer bonding is a key technology that can enable the stacking of different chips, such as logic, memory, or power devices. Compared with wafer-to-wafer bonding, it is challenging for die-to-wafer bonding to achieve high throughput while maintaining a high alignment accuracy. Researchers have been investigating different self-alignment technologies to improve the high-precision chip alignment accuracy for die-to-wafer bonding, such as Surface tension-driven with hydrophilic chip surfaces. In this topic, we will explore innovative self-alignment methods for advanced die-to-wafer bonding, enabling high throughput heterogeneous integration.

Reference: Fukushima, Takafumi, et al. "Self-assembly technologies with high-precision chip alignment and fine-pitch microbump bonding for advanced die-to-wafer 3D integration." 2011 IEEE 61st Electronic Components and Technology Conference (ECTC). IEEE, 2011.)

In your application, please specify which of the SCALE technical areas you are most interested in. The technical areas are:
• Radiation Hardening
• System-on-Chip
• Heterogenous Integration/ Advanced Packaging
• Program Evaluation
Be sure to name any specific SCALE projects you are interested in, and include information about how you meet the required and desired experience and skills for each of these projects.

For US citizen students who are interested: you can become part of the Purdue microelectronics program called SCALE, sponsored by the Department of Defense. In SCALE, you will have opportunities for continuing research (paid or for credit) and industry and government internships throughout your time at Purdue. Please apply to SCALE here: https://research.purdue.edu/scale/.

Advanced Packaging, Composite Materials and Alloys, Fluid Modelling and Simulation, Heterogeneous Integration, Material Modeling and Simulation, Material Processing and Characterization, Microelectronics, Nanotechnology, Thermal Technology

• Electrical Engineering
• Mechanical Engineering
• Materials Engineering

1. Microelectronics, micro/nanotechnology courses 2. Clean room fabrication experience 3. Enthusiasm for material fabrication and characterizations 4. Familiar with SEM, TEM analysis 5. Fluid mechanics Academic Years Eligible: Rising juniors and seniors with the desired experience will be preferred, but rising sophomores are also eligible to apply.

ME

Tiwei Wei

This project is one of several SCALE SURF research projects. By applying to this project, you can be considered for any of the SCALE projects with one application. See https://nanohub.org/groups/scale/research_su23 to view all of the SCALE SURF research projects for summer 2023. Please note that US citizenship is required to receive a SURF fellowship for this specific project.

Since there are multiple types of radiation in space environments, it is important to shield against these different sources. However, different materials have different levels of shielding against different radiation sources. In this project, we will devise a hybrid shielding material to protect against multiple sources of radiation (e.g., neutrons and protons.)

In your application, please specify which of the SCALE technical areas you are most interested in. The technical areas are:
• Radiation Hardening
• System-on-Chip
• Heterogenous Integration/ Advanced Packaging
• Program Evaluation
Be sure to name any specific SCALE projects you are interested in, and include information about how you meet the required and desired experience and skills for each of these projects.

For US citizen students who are interested: you can become part of the Purdue microelectronics program called SCALE, sponsored by the Department of Defense. In SCALE, you will have opportunities for continuing research (paid or for credit) and industry and government internships throughout your time at Purdue. Please apply to SCALE here: https://research.purdue.edu/scale/.

Material Modeling and Simulation, Microelectronics, Radiation Hardening

• Electrical Engineering
• Nuclear Engineering
• Computer Engineering
• Materials Engineering

1. Experience with programming in Python, C/C++, and/or MATLAB. 2. Enthusiasm for scientific programming. Understanding of radiation transport and electromagnetism.

Electrical & Computer Engineering

Peter Bermel

This project is one of several SCALE SURF research projects. By applying to this project, you can be considered for any of the SCALE projects with one application. See https://nanohub.org/groups/scale/research_su23 to view all of the SCALE SURF research projects for summer 2023. Please note that US citizenship is required to receive a SURF fellowship for this specific project.

One of the important limits for device operation is the space-charge limit, which corresponds to the maximum allowed current before no more electrons cannot be emitted into a diode. This limit is given by the Mott-Gurney law in a trap-free solid or the Mark-Helfrich law for a solid with traps distributed exponentially in energy. Because ionizing radiation will create electrons and ions in a semiconductor device, this project will involve elucidating the effect of these charges on these limits. This may include using simulations to characterize behavior or adapting analytic theories to include ionizing radiation effects.

In your application, please specify which of the SCALE technical areas you are most interested in. The technical areas are:
• Radiation Hardening
• System-on-Chip
• Heterogenous Integration/ Advanced Packaging
• Program Evaluation
Be sure to name any specific SCALE projects you are interested in, and include information about how you meet the required and desired experience and skills for each of these projects.

For US citizen students who are interested: you can become part of the Purdue microelectronics program called SCALE, sponsored by the Department of Defense. In SCALE, you will have opportunities for continuing research (paid or for credit) and industry and government internships throughout your time at Purdue. Please apply to SCALE here: https://research.purdue.edu/scale/.

Material Modeling and Simulation, Microelectronics, Nanotechnology, Radiation Hardening

• Nuclear Engineering
• Electrical Engineering
• Materials Engineering
• Computer Engineering

1. Experience with programming in Python, C/C++, and/or MATLAB. 2. Enthusiasm for scientific programming. Understanding of radiation transport and electromagnetism.

Nuclear Engineering

Allen Garner

This project is one of several SCALE SURF research projects. By applying to this project, you can be considered for any of the SCALE projects with one application. See https://nanohub.org/groups/scale/research_su23 to view all of the SCALE SURF research projects for summer 2023. Please note that US citizenship is required to receive a SURF fellowship for this specific project.

Solar cells are used as the primary power source for earth-orbiting satellites and as a primary/secondary source for various missions within the solar system. However, high energy particles from the sun, planetary magnetospheres, and the galaxy can impact solar cells in outer space. This can affect the performance and life expectancy of the space solar cell and associated power systems. Therefore, this study will analyze the performance of space solar cells, particularly the SolAero IMM-α, at various planetary orbits, such as Earth and Jupiter. This is done by using the Naval Research Lab Displacement Damage Dose (DDD) methodology by (1) obtaining particle fluence data and calculating the DDD of a specific orbit using SPENVIS; and (2) analyzing the solar cell’s performance/degradation with the given DDD.

In your application, please specify which of the SCALE technical areas you are most interested in. The technical areas are:
• Radiation Hardening
• System-on-Chip
• Heterogenous Integration/ Advanced Packaging
• Program Evaluation
Be sure to name any specific SCALE projects you are interested in, and include information about how you meet the required and desired experience and skills for each of these projects.

For US citizen students who are interested: you can become part of the Purdue microelectronics program called SCALE, sponsored by the Department of Defense. In SCALE, you will have opportunities for continuing research (paid or for credit) and industry and government internships throughout your time at Purdue. Please apply to SCALE here: https://research.purdue.edu/scale/.

Material Modeling and Simulation, Microelectronics, Radiation Hardening

• Electrical Engineering
• Nuclear Engineering
• Computer Engineering
• Materials Engineering
• Mechanical Engineering

1. Experience with programming in Python, C/C++, and/or MATLAB. 2. Enthusiasm for scientific programming. Understanding of radiation transport and electromagnetism.

Electrical Engineering

Peter Bermel

This project is one of several SCALE SURF research projects. By applying to this project, you can be considered for any of the SCALE projects with one application. See https://nanohub.org/groups/scale/research_su23 to view all of the SCALE SURF research projects for summer 2023. Please note that US citizenship is required to receive a SURF fellowship for this specific project.

Outer space is known as a harsh environment, but not all regions in space are the same. For example, low earth satellite orbits benefit from charged particles being deflected by the Van Allen belts. In this project, we’ll focus on collecting data on the raw number of ionizing radiation particles associated with different space orbits, and then converting those values into aggregate measures such as total ionizing dose and single event effect rates, to help predict the lifetime of existing devices in these orbits.

In your application, please specify which of the SCALE technical areas you are most interested in. The technical areas are:
• Radiation Hardening
• System-on-Chip
• Heterogenous Integration/ Advanced Packaging
• Program Evaluation
Be sure to name any specific SCALE projects you are interested in, and include information about how you meet the required and desired experience and skills for each of these projects.

For US citizen students who are interested: you can become part of the Purdue microelectronics program called SCALE, sponsored by the Department of Defense. In SCALE, you will have opportunities for continuing research (paid or for credit) and industry and government internships throughout your time at Purdue. Please apply to SCALE here: https://research.purdue.edu/scale/.

Material Modeling and Simulation

• Electrical Engineering
• Computer Engineering
• Nuclear Engineering
• Materials Engineering
• Aeronautical and Astronautical Engineering
• Mechanical Engineering

1. Experience with programming in Python, C/C++, and/or MATLAB. 2. Enthusiasm for scientific programming. Understanding of radiation transport and electromagnetism.

Electrical & Computer Engineering

Peter Bermel

This project is one of several SCALE SURF research projects, and is restricted to US citizens. If you are interested in more than one SCALE SURF project, you can apply to all of them with one application. ** Be sure to address each project by name in your application. ** See https://nanohub.org/groups/scale/research_su23 to view all of the SCALE SURF research projects for summer 2023.

Most of the materials we encounter in our daily lives are ‘bulk’ materials – they contain an enormous number of atoms in all three dimensions. However, if we instead consider materials with one dimension of only a few atoms in thickness, like graphene, we can achieve many unique physical and chemical properties unique from their bulk counterparts. For example, 2D magnetic materials have drawn significant attention because of their application in spintronics and quantum computing. One class of 2D materials with the potential to serve as the first room-temperature 2D magnets are MXenes, near atomically thin transition metal carbides or nitrides. For a magnetic material, the configuration can be ferromagnetic (FM) or antiferromagnetic (AFM) depending on the direction of spins of electrons. Using electronic structure calculations based on density functional theory (DFT), we can identify the magnetic configuration with lower energy. Further, the critical temperature, e.g. Curie temperature, is the temperature above which the material loses the spontaneous magnetization. For real-world applications, magnetic materials with a critical temperature that is higher than room temperature are desired. This project will combine DFT calculations to discover magnetic MXenes with high Curie temperatures.

In your application, please specify which of the SCALE technical areas you are most interested in. The technical areas are:
• Radiation Hardening
• System-on-Chip
• Heterogenous Integration/ Advanced Packaging
• Program Evaluation
Be sure to name any specific SCALE projects you are interested in, and include information about how you meet the required and desired experience and skills for each of these projects.

For US citizen students who are interested: you can become part of the Purdue microelectronics program called SCALE, sponsored by the Department of Defense. In SCALE, you will have opportunities for continuing research (paid or for credit) and industry and government internships throughout your time at Purdue. Please apply to SCALE here: https://research.purdue.edu/scale/.

Big Data/Machine Learning, Deep Learning, Material Modeling and Simulation, Microelectronics, Nanotechnology

• No Major Restriction

Introductory materials science or physics/chemistry of materials. Introductory programming

MSE

Alejandro Strachan

This project is one of several SCALE SURF research projects, and is restricted to US citizens. If you are interested in more than one SCALE SURF project, you can apply to all of them with one application. ** Be sure to address each project by name in your application. ** See https://nanohub.org/groups/scale/research_su23 to view all of the SCALE SURF research projects for summer 2023.

2D materials are a class of crystalline solids with a single layer only a few atoms thick. Because of their ultrathin body, 2D materials possess unique physical and chemical properties that are usually not seen in their bulk counterparts. Nowadays, 2D materials have been widely applied in solar cells, memory devices, chemical sensors. One emerging subset of the 2D materials class is MXenes, a new type of 2D material that has been successfully synthesized and studied in the last decade. MXenes are defined by a transition metal carbide or nitride with only atomically thin layers. The properties of a specific MXene are not always suitable for a given application, and one way to tune their properties is to apply strain. The mechanical strain has effects on the electronic and magnetic properties of materials because the strain changes the crystal structure of the materials. For example, the band gap of a material is an important property for electronic applications, and studies have shown that for some 2D materials, biaxial tensile strain decreases the band gap. Different strains, including biaxial, uniaxial, tensile, and compressive, also each have a different effect on the properties. In this project, the strain-tuned electronic and magnetic properties of novel MXenes will be studied. The physical mechanism behind the strain-induced properties will be characterized based on the change of crystal structures.

In your application, please specify which of the SCALE technical areas you are most interested in. The technical areas are:
• Radiation Hardening
• System-on-Chip
• Heterogenous Integration/ Advanced Packaging
• Program Evaluation
Be sure to name any specific SCALE projects you are interested in, and include information about how you meet the required and desired experience and skills for each of these projects.

For US citizen students who are interested: you can become part of the Purdue microelectronics program called SCALE, sponsored by the Department of Defense. In SCALE, you will have opportunities for continuing research (paid or for credit) and industry and government internships throughout your time at Purdue. Please apply to SCALE here: https://research.purdue.edu/scale/.

Big Data/Machine Learning, Material Modeling and Simulation, Microelectronics, Nanotechnology

Introductory materials science or materials physics/chemistry Introductory programing

MSE

Alejandro Strachan

Synopsis: The goal of this project is to apply quantum mechanics-based density functional theory simulations and machine learning to design novel halide perovskites with targeted photovoltaic, surface, and adsorption behavior for improved photocatalytic performance.

Targeted Need: Challenges of environmental pollution, global energy shortage, and overreliance on fossil fuels can be addressed using photocatalysis, where solar energy is harnessed for chemical processes such as hydrogen production, degradation of pollutants, and CO2 reduction [1]. Many semiconductors have been used as photocatalysts based on suitable band edge positions relative to redox potentials, strong optical absorption, and desirable adsorption and desorption of chemical species; examples include TiO2, Ga2O3, C3N4, CdS, and ZnS [2]. However, many limitations exist owing to wider than desired band gaps, ineffectiveness of charge carriers, and formation of harmful defects, motivating the search for novel and improved materials. Cheap and high-performing photocatalysts can also help avoid the use of transition or precious metals such as Pt and Pd as catalysts [3]. The chemical space of potential semiconductor photocatalysts is massive and not conducive to brute-force experimentation or even computation, which necessitates the use of data-driven strategies combining large computational datasets and state-of-the-art machine learning [4], prior to experimental validation and discovery.

Opportunity: Metal halide perovskites (HaPs) have risen in prominence for solar and related optoelectronic applications, and are suggested as promising photocatalysts. Recent publications report the use of MAPbI3, MAPbBr3 (MA=methylammonium), CsPbI3, Cs2BiAgBr6, and other single/double inorganic/hybrid perovskites, either in bulk crystalline form, 2D variants, nanoclusters, or as part of heterostructures, for water splitting, CO2 reduction, and organic synthesis [1,2]. However, this field remains very much in its infancy—HaPs are desirable photovoltaic (PV) materials with extremely tunable properties, but an exhaustive study of band edges, surface energies, and adsorption behavior across a wide chemical space is missing. Using high-throughput density functional theory (HT-DFT) computations, our research group has developed an initial dataset of the stability, band gap, and optical absorption characteristics of ABX3 HaPs with mixing at A, B, or X sites using common elemental or molecular species [5]. This provides the starting point for exploring photocatalytic activity of HaPs as a function of composition, phase, and surface orientation, by combining HT-DFT with machine learning (ML). Since DFT computations are expensive and cannot be performed endlessly, ML models trained on DFT data can help predict optical, electronic, surface, and adsorption properties of millions of new perovskite compositions, to accelerate by several orders of magnitude the screening of novel HaPs with a suitable combination of properties for catalyzing reactions.

Objectives: In this project, a HT-DFT+ML prediction, screening, and design approach will be applied to discover novel HaP compositions that display desired stability, optical absorption, surface stability, and activity towards species, for next-generation photocatalysis of technologically-important chemical processes, including CO2 reduction, H2 and O2 evolution (water splitting), and synthesis of various hydrocarbons. Specific objectives include: (i) using the existing DFT dataset of HaP crystal structures to build surface slabs, calculate surface energies, and adsorption energies of various molecules on stable surfaces, (ii) unique encoding of each material (descriptors) in terms of structure, composition, surface atoms, adsorbing species, etc. [4], and (iii) training of ML models based on regression techniques such as random forests and neural networks, ensuring rigorous optimization of hyperparameters, training data size, input dimensions, and applicability towards any new data point.

Role of Student Researcher: Using our available codes, software, and computing resources, students can quickly start running and analyzing simulations of photocatalytic properties. A variety of existing schemes can be applied and tested for numerical representation/description of materials and property prediction, such as using graph convolutional neural networks (GCNNs) for automatic crystal structure representation, which our group has good experience with. Student will carry out DFT and ML tasks under the guidance of a graduate student and the professor, and will be given the opportunity to lead one or two potentially high-impact journal publications. Given the prior work that has gone into this project, chances of success are very high, and future prospects will be plenty.

References
1. J. Yuan et al., Nanoscale, 13, 10281 (2021).
2. K. Ren et al., Journal of Materials Chemistry A, 10, 407 (2022).
3. Z. Luo et al., Nature Communications, 11, 4091 (2020).
4. J. Schmidt et al., npj Computational Materials, 5, 83 (2019).
5. A. Mannodi-Kanakkithodi et al., Energy and Environmental Science, 15, 1930-1949 (2022).

Big Data/Machine Learning, Chemical Catalysis and Synthesis, Energy and Environment, Material Modeling and Simulation

• No Major Restriction

Any experience with coding and/or data science will be useful, but not necessary. If student has taken courses on fundamentals of materials science, that will be helpful.

Materials Engineering

Arun Kumar Mannodi Kanakkithodi