I am a Ph.D. candidate in the Department of Chemical Engineering at the University of Michigan. During my Ph.D. studies, I have focused on investigating various heterogeneous catalysis systems at the atomistic level using tools such as density functional theory, molecular dynamics, and machine learning. In my Master's, I studied pyrolysis and liquefaction processes, along with characterization techniques for biofuels and bitumen upgrading.

• Email: [email protected]
• CV

##AICHE Annual Meeting - 2025

Title: Estimating Water Coverage and Adsorption Isotherms at Electrolyte/Metal Interfaces Using Machine Learning Potentials
Session: 253d - Electrocatalysis V: Atomistic Insights at Electrochemical Interfaces
🗓️ Date & Time: Tuesday, November 4, 2025, 8:54 AM – 9:12 AM
📍 Location: Room 103 (Plaza Level), Hynes Convention Center, Boston, MA

Title: Effect of Ions on the Aqueous-Phase Adsorption of Organics on Silver
Session: 458d - Catalysis and Reaction Engineering in Liquid and Multiphase Systems I: General
🗓️ Date & Time: Wednesday, November 5, 2025, 8:54 AM – 9:12 AM
📍 Location: Room 104 (Plaza Level), Hynes Convention Center, Boston, MA

Title: Understanding the Effect of Potential, Spectator Species, and Co-Reactants on Electrocatalytic Hydrogenation of Organics
Session: 3ic - Meet the Faculty and Post-Doc Candidates Poster Session
🗓️ Date & Time: Sunday, November 2, 2025, 1:00 PM – 3:00 PM
📍 Location: Exhibit Hall C (Second Level), Hynes Convention Center, Boston, MA
📑 Poster Number: 227

• Doctoral of Philosophy Candidate (Chemical Engineering) | Aug 2021 – Present University of Michigan, USA | GPA: 4.0/4.0

• Master of Science (Chemical Engineering) | Jan 2018 – Jan 2020 University of Alberta, Canada | GPA: 3.8/4.0

• Bachelor of Technology (Chemical Engineering) | Jul 2013 – May 2017 IIT (ISM) Dhanbad, India | GPA: 8.9/10.0

• Atomistic Modeling: Atomic Simulation Environment, Pymatgen, VASP, JDFTx, GROMACS, MACE, DeePMD-kit, Microkinetic modeling
• High-throughput Computing: Slurm, PBS, LSF
• Data Science/Machine Learning: Python (Pandas, NumPy, SciPy, scikit-learn), MATLAB

• Graduate Research Assistant, University of Michigan, USA | Aug 2021 – Present

• Understanding the effect of electrode potential, electrolyte species, and co-reactants on the electrocatalytic hydrogenation of organics using density functional theory, molecular dynamics, and machine learning.

• Graduate Intern, Lawrence Livermore National Laboratory, USA | Jun – Aug 2024

  • Estimating potential-dependent water adsorption isotherms and the nature of O–H bond characteristics at electrolyte-metal interfaces on using MACE-trained machine learning interatomic potentials.(Ongoing)

• Research Assistant, University of Alberta, Canada | Oct 2020 – Mar 2021

  • Optimized process parameters to investigate the synergistic impact of agricultural and forest residue on hydrothermal liquefaction. Implemented regression models to establish correlations.

• Graduate Research Assistant/ Research Assistant, University of Alberta, Canada | Jan 2018 – Jan 2021

  • Investigate the synergistic impact of agricultural and forest residue on hydrothermal liquefaction using supercritical water medium in an autoclave reactor.

• Research Assistant (Indian Academy of Science Fellow), IIT Guwahati, India | May – Jul 2016

  • Investigated the synthesis of low-cost tubular ceramic membrane (TCM) via the extrusion process. Experimentally and analytically measured water flux and porosity.

• Undergraduate Dissertation, IIT (ISM) Dhanbad, India | May 2016 – Apr 2017

  • Synthesized PEI-impregnated adsorbents for CO2 capture and simulated adsorbent packed bed for CO2 adsorption on Aspen Adsorption.

1. Mathanker, A.; Sharma, G.; Tran, B.; Singh, N.; Goldsmith, B. R. Effect of ions on the aqueous-phase adsorption of small aromatic organics on silver. J. Phys. Chem. C 2025, 129, 29, 13433-13444.

2. Mathanker, A.; Halarnkar, S.; Tran, B.; Singh, N.; Goldsmith, B. R. Synergistic effects in organic mixtures for enhanced catalytic hydrogenation and hydrodeoxygenation. Chem Catalysis 2024, 4, 101135.

3. Mathanker, A.; Yu, W.; Singh, N.; Goldsmith, B.R. Effects of ions on electrocatalytic hydrogenation and oxidation of organics in aqueous phase. Curr. Opin. Electrochem. 40, 101347 (2023).

4. Das, S.; Mathanker, A.; Pudasainee, D.; Khan M.; Kumar, A.; Gupta, R. Synergistic effect of water and co-solvents on the hydrothermal liquefaction of agricultural biomass to produce heavy oil. International Journal of Energy for a Clean Environment 2022, 23(4):31-45.
5. Mathanker, A.; Das, S.; Pudasainee, D.; Khan, M.; Gupta, R. A review on hydrothermal liquefaction of biomass for biofuels production with special focus on the effect of process parameters, co-solvents and extraction solvents. Energies 2021, 14, 4916.
6. Mathanker, A.; Pudasainee, D.; Kumar, A.; Gupta, R. Hydrothermal liquefaction of lignocellulosic biomass feedstock to produce biofuels: Parameter study and products characterization. Fuel 2020, 271, 117534.
7. Mathanker, A. Hydrothermal liquefaction of lignocellulosic biomass to produce biofuels. Thesis 2020.

1. Mathanker, A. Can aqueous ions modify the adsorption of organics on Ag? The Student and Postdoc Summer Seminar Series, CSiDIR, 2025, University of Michigan, Ann Arbor, MI, USA.