Tridip Das

Phone: +1-517-899-1486

Staff Scientist | California Institute of Technology | May 2021 - Present

• Utilize quantum mechanics and molecular dynamics (MD) to predict novel materials for sustainable solutions.
• Develop advanced force fields (including ReaxFF) for MD simulations and create efficient computational codes for analyzing simulation data.
• Collaborate with experimentalists from leading universities worldwide to integrate theoretical and experi￾mental insights.

Process Development and Integration Yield Engineer | Intel Corporation, USA | Nov 2017 - May 2021

• Perform statistically driven experiments with data analysis and provide data driven integrated solution to improve yield. Responsibilities involve 24/7 support for tool and process issues.
• Working at the clean room environment for development and sustaining of new processes/technologies for the next generation Intel processor

Summer Cooperative Education | Toyota Research Institute of North America | May 2017 - Oct 2017

• Developed a new material search algorithm using Python and material genomics package based on DFT calculated formation energy and thermodynamically stable chemical reactions in a multidimensional space for complex Li-compounds.
• This search technique helped to find new Li-based electrolyte for all solid-state battery using materials project database.

Graduate Research Associate | Michigan State University | Jan 2014 - Oct 2017

• Investigated the oxygen vacancy formation and interaction in a mixed electronic and ionic conductor, solid oxide fuel cell (SOFC) cathode material. This work involved computational (using DFT based software pack￾ages: VASP, MedeA) design of the SOFC cathode material (Lanthanum strontium ferrite) and study of charge transfer and oxygen vacancy interaction in it. A Thermodynamic model was developed using Matlab to study temperature and pressure effects on the oxygen vacancy concentration in cathode material.
• Developing a new silver-free durable and impermeable braze alloy for SOFC application. This work involves the use of Thermo-Calc, MedeA and VASP to predict the composition, thermodynamic and mechanical prop￾erties of the new alloy.

Production Engineer | Oil and Natural Gas Corporation, India | Apr 2012 - Jul 2013

• Worked on numerous gas/oil wells in Tripura, India gas field; leading a team of seven technicians as an assistant executive production engineer.

Software Consultant | Capgemini India Private Limited | Aug 2006 - Jun 2010

• Worked as subject matter expertise for ANZ credit decision management team to set up new credit cards platform for South-east Asia.
• Worked on a cost saving project for HSBC (cost improvement for database server). The savings achieved by reduced I/O on a DB2 table by transforming tables to indexed variable length VSAM files.

Course Instructor | California Institute of Technology | Spring 2024

• Course Instructor for Atomic-Level Simulations of Materials and Molecules (Ch 121A). Class size was around 30 students - including PhD and postdocs.
• Gave lectures on theory and applications. Designed homeworks. Held office hours.
• Worked closely with most of the students on their individual final projects.

Mentor | California Institute of Technology | Sep 2021 - Present

• Mentoring four graduate students, including an international visiting scholar. Review their progress on a weekly basis and provide relevant guidance. Also, provide guidance to junior postdocs.
• Provide guidance to undergraduate researchers from FSRI and SURF program.
• Engage in cooperative work with experimentalists from various leading universities worldwide.

Teaching Assistant | Michigan State University | Sep 2013 - Dec 2013

• Teaching assistant for Process Design and Optimization I (CHE433) for a class of around 30 students.
• Graded assignments and provided constructive feedback. Held office hours to answer student questions and provide additional instruction.
• Participated in a K-12 outreach program during my graduate studies, demonstrating scientific experiments to ignite the curiosity of young minds.

25. Das, T.; Goodin, A.; Chakraborty, S.; Byapari, S.; Shannon, S.; Kuila, D.; Goddard III, W. A.; Solving Single Use Plastic Problem with Nonthermal Oxygen Plasma - Mechanisms and Characterization of Products from Theory and Experiment (in preparation).

24. Das, T.; Goddard III, W. A.; Initial Products from Nonthermal Plasma Induced Decomposition of Isotactic Polypropylene (in preparation).

23. Chakraborty, S.; Byapari, S.; Das, T.; Goddard III, W. A.; Kuila, D.; Chemical Kinetics and Product Distribution of Plasma Catalyzed Mixed Plastic Degradation (in preparation).

22. Gupta, S.; Das, T.; Mukherjee, D.; Goddard III, W. A.; Kuila, D.; Electrochemical Reduction of CO2 to Value Added Products Using Cu-Pd Bimetallic Catalyst (in preparation).

21. Niket, P.; Das, T.; Prakash, P.; Eunhee, G.; Jin-Woo, J.; Chang-Hee, C.; Goddard III, W. A.; Su-Il, I.; Pt Decorated TiO2/MoSe2 Hybrid Enabling Solar Light Low-Concentrated CO2 Reduction to CH4: Dual Cocatalysts and Photonic Effect to Enrich the Catalysis (in preparation).

20. Das, T.; Samantaray, P. K.; Srikanth, R.; Nelson, H. M.; Faber, K.; Kornfield, J. A.; Goddard III, W. A.; Structural Insights on Biolixiviant mediated Selenium Extraction Using Bacteria Infused in Confined Pores of Dendritic Membranes (in preparation).

19. Das, T.; Glisman, A. G.; Riyasati, A.; Wang, Z-G.; Goddard III, W. A.; Understanding Charge Transfer at CalciteWater-Polymer Interfaces from Molecular Dynamics Simulations (in preparation).

18. Das, T.; Merinov, B.; Yang, MY.; Chen, G.; Goddard III, W. A.; Structure and Ion Diffusion of Hexagonal Li5(PS4)Cl2 Superionic Conductor from Molecular Dynamics Simulations (in submission).

17. Riyasati, A.; Das, T.; Goddard III, W. A.; Evidence for Near-Superionic Conductivity in the Li3BS3 Electrolyte and Insights on the Lithium Orthothioborate Transport Mechanisms (in submission).

16. Ali, A.; Rehman, F.; Das, T.; Hussain, I.; Lee, K.; Jiang, W.; Oh, S.; Park, J.; Goddard III, W. A.; Oh, S. J.; Chae, H.;Optimizing QLED Performance and Stability via the Surface Modification of PEDOT:PSS Experimental Insights and DFT Calculations ACS Appl. Mater. Interfaces, 2024, 16(42), 57437.

15. Das, T.; Merinov, B. V.; Yang, MY.; Goddard III, W. A.; Atomistic Simulations of Battery Materials and Processes, Book Chapter in Computational Design of Battery Materials; Hanaor, D. A. H.,Ed.; Springer International Publishing: Cham, 2024, 13-76.

14. Iton, Z.W.B.; Irving-Singh, Z.; Hwang, S-J.; Bhattacharya, A.; Shaker, S.; Das, T.; Clément, R. J.; Goddard III, W. A.; See, K. A.;Modular MPS3-Based Frameworks for Superionic Conduction of Monovalent and Multivalent Ions, J. Am. Chem. Soc., 2024, DOI: 10.1021/jacs.4c06263.

13. Gupta, R. S.; Islam, S. S.; Malakar, A.; Das, T.; Bose, S.;Tuning the surface charge and pore size of IPNs arrests covalent organic nanostructures through in situ exchangeable bonds for the removal of persistent contaminants, J. MAter. Chem. A, 2024, 12, 19094.

12. Hussain, I.; Rehman, F.; Saraf, M.; Zhang, T.; Wang, R.; Das, T.; Luo, Z.; Gogotsi, Y.; Zhang, K.;Electrochemical Properties of Mo4V C4Tx MXene in Aqueous Electrolytes, ACS Appl. Mater. Interfaces, 2024, 16(29), 38053.

11. D'Amore, M.; Yang, MY.; Das T.; Ferrari, A. M.; Minho, K.; Sgroi, M.; Fortunelli, A.; Goddard III, W.A.; Understanding Ionic Diffusion Mechanisms in Li2S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations, J. Phys. Chem. C, 2023, 127(47), 22880.

10. Jagarlapudi, S.; Cross, H.; Das, T.; Goddard III, W. A.;Thermo-mechanical Properties of non-toxic Plasticizers for Polyvinyl Chloride Predicted from Molecular Dynamics simulations, ACS Appl. Mater. Interfaces, 2023, 15(20), 24858.

9. Morozov, S.; Merinov, B.; Das, T.; Zybin, S.; Yang, MY.; Goddard III, W. A.;Quantum mechanics-based molecular dynamics simulations of the structure and performance of sulfur-enriched Li3PS4 cathodes, Cell Reps. Phys. Sci., 2023, 4(3), 101326.

8. Yang, MY.; Zybin, S.; Das, T.; Merinov, B.; Goddard III, W. A.; Mok, E. K.; Hah, H. J.; Han, H. E.; Choi, Y. C.; Kim, S.H.;Characterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface, Adv. Energy Mater., 2022, 13(3), 2202949.

7. Das, T.; Merinov, B.; Yang, MY.; Goddard III, W. A.;Structural, Dynamic, and Diffusion Properties of Li6(PS4)SCl Superionic Conductor from Molecular Dynamics Simulations; Prediction of a dramatically improved conductor, J. Mater. Chem. A, 2022, 10, 16319.

6. Das, T.; Nicholas, J.; Qi, Y.; Composition, Crystallography, and Oxygen Vacancy Ordering Impacts on the Oxygen Ion Conductivity of Lanthanum Strontium Ferrite, Phys. Chem. Chem. Phys., 2020, 22, 9723.

5. Das, T.; Nicholas, J.; Qi, Y.; Anisotropic chemical strain in cubic ceria due to oxygen-vacancy-induced elastic dipoles, Phys. Chem. Chem. Phys., 2018, 20, 15293.

4. Ghatak, K.; Basu, S.; Das, T.; Kumar, H.; Datta, D.;Effect of Cobalt Content on the Electrochemical Properties and Structural Stability of NCA Type Cathode Materials, Phys. Chem. Chem. Phys., 2018, 20, 22805.

3. Das, T.; Nicholas, J.; Qi, Y.; Polaron size and shape effects on oxygen vacancy interactions in lanthanum strontium ferrite, J. Mater. Chem. A, 2017, 5, 25031.

2. Das, T.; Nicholas, J.; Qi, Y.; First-Principles Studies of Oxygen Vacancy Interactions and Their Impact on Oxygen Migration in Lanthanum Strontium Ferrite, ECS Trans., 2017, 78, 2807.

1. Das, T.; Nicholas, J.; Qi, Y.; Long Range Charge Transfer and Oxygen Vacancy Interactions in Strontium Ferrite, J. Mater. Chem. A, 2017, 5, 4493.

29. Das, T.; Goddard III, W. A.; Reactive Molecular Dynamics-Guided Deconstruction of Single-Use Plastics for ValueAdded Chemicals & Novel Materials, (conf - poster), AIChE Annual Meeting, San Diego CA, 2024.

28. Das, T.; Progressing Towards a Sustainable Future with Computational Research: Advancing Energy Storage to Waste Management, (conf - poster), AIChE Annual Meeting, San Diego CA, 2024.

27. Das, T.; Srikanth, R.; Samantaray, P.; Goddard III, W. A.; Molecular Dynamics Predicted Selenium Extraction to Reduce Selenate Toxicity in Wastewater, (conf - poster), AIChE Annual Meeting, San Diego CA, 2024.

26. Das, T.; Morozov, S.; Merinov, B.; Zybin, S.; Yang, MY.; Goddard III, W. A.; Lithium Superionic Conductivity and Interfacial Stability in Newly Predicted Li-Sulfide Battery from Reactive Force Field, (conf - oral), AIChE Annual Meeting, San Diego CA, 2024.

25. Das, T.; (Keynote) Computationally Predicted Highest Li-Superionic Conductor Electrolyte for Solid State Battery, (conf - oral), 3rd International Conference on Materials Science & Engineering, Amsterdam Netherlands, 2024.

24. Das, T.; Goddard III, W. A.; Computational Study on Deconstruction of Plasma-treated Single-use Plastics to Valueadded Chemicals, (conf - oral), American Chemical Society Meetings, New Orleans LA, Spring 2024.

23. Das, T.; Morozov, S.; Merinov, B.; Zybin, S.; Yang, MY.; Goddard III, W. A.;Computationally Predicted New Solid-State Electrolyte (Li5+xPS4+xCl2−x 0 ≤ x ≤ 2) and Poly Sulfide Cathodes (Li3+yPS9 or Li5+yPS9Cl2 0 ≤ y ≤ 9) for High Performance Li Metal Anode Batteries, (conf - poster), Electrochemical Society (ECS) Meetings, Gothenburg Sweden, Fall 2023.

22. Das, T.; Morozov, S.; Merinov, B.; Zybin, S.; Yang, MY.; Goddard III, W. A.; Quantum Mechanics and ReaxFF based Molecular Dynamics Predicted Structure and Performance of Polysulfide Cathode (Li3+yPS4+n 0 ≤ y ≤ 9; 0 ≤ n ≤ 5) with Solid-State Electrolyte (Li7−x(PS4)S2−xClx 0 ≤ x ≤ 2), (conf - oral), American Chemical Society Meetings, San Francisco CA, Spring 2023.

21. Das, T.; Merinov, B.; Yang, MY.; Goddard III, W. A.; Understanding of Structural, Dynamic and Ionic Diffusion Characteristics of Li6(PS4)SCl Superionic Conductor from Classical Molecular Dynamics, (conf - oral), ECS Meetings, Vancouver Canada, Spring 2022.

20. Qi, Y.; James, C.; Das, T.; Nicholas, J.; Nation, L.; Sheldon, B.; (Invited) Computing the Anisotropic Chemical Strain in Non-Stoichiometric Oxides for Solid Oxide Fuel Cell and Li-Ion Battery Applications, (conf - oral), ECS Meetings, Seattle WA, Spring 2018.

19. Das, T.; Nicholas, J.; Qi, Y.; Predicting Oxygen Vacancy Polaron Size from d-Orbital Splitting in ABO3 (A=La, Sr; B=Mn, Fe, Co) Perovskites, (conf - oral), ECS Meetings, Washington DC, Fall 2017.

18. Das, T.; Nicholas, J.; Qi, Y.; (Invited) Computational Studies of Charge Transfer, Oxygen Vacancy Formation and Oxygen Vacancy Ordering in Lanthanum Strontium Ferrite, (conf - oral), Solid State Ionics, Padua Italy, Spring 2017.

17. Das, T.; Nicholas, J.; Qi, Y.; Anisotropic Short-range Deformation and Long-range Chemical Strain in Cubic CeO2−δ, (conf - poster), Blue Green Seminar, Michigan State University, 2017.

16. Das, T.; Nicholas, J.; Qi, Y.; Computational Studies of Charge Transfer, Oxygen Vacancy Formation and Oxygen Vacancy Ordering in Lanthanum Strontium Ferrite (LSF), (conf - oral), ChEMS Research Forum, Michigan State University, 2017.

15. Das, T.; Nicholas, J.; Qi, Y.; Computational Study of the Charge Distribution of Mixed Valance Fe in La1−xSrxFeO3− δ and Its Impact on Oxygen Vacancy Interactions, (conf - poster), Engineering Graduate Research Symposium, Michigan State University, 2017.

14. Das, T.; Nicholas, J.; Qi, Y.; The Origin of Oxygen Vacancy Interactions in Strontium Ferrite and its Effect on Nonstoichiometry and Temperature Relation, (conf - oral), ECS Prime Meetings, Honolulu, HI, Fall 2016.

13. Das, T.; Zhou, Q.; Nicholas, J.; Bieler, T.; Qi, Y.; A Thermodynamics and Density Functional Theory Based Approach to Design Alloys with Passivating Oxide Layer for Silver-free SOFC Braze Application, (conf - oral), The Minerals, Metals and Materials Society, Nashville, TN, 2016.

12. Das, T.; Nicholas, J.; Qi, Y.; Thermodynamics and First Principles Based Approach to Develop Silver Free Braze Alloy for SOFC Application, (conf - poster), Engineering Graduate Research Symposium, Michigan State University, 2015.

11. Das, T.; Nicholas, J.; Qi, Y.; A Thermodynamics and First-Principles Based Approach to Develop Silver-Free SOFC Braze Alloys, (conf- oral), Material Science and Technology, Columbus, OH, 2015.

10. Das, T.; Qi, Y.; Computational Studies of Strain Engineered Lanthanum Strontium Ferrite Thin Film Oxygen Surface Exchange Coefficients, (conf - oral), Environmental Science and Policy Program Research Symposium, East Lansing, MI, 2015.

9. Das, T.; Kim, Y.; Zhou, Q.; Ma, Y.; Nicholas, J.; Bieler, T.; Qi, Y.; A Thermodynamics and FirstPrinciples Based Approach to Develop Silver-Free Solid Oxide Fuel Cell Braze Alloys, (conf - poster), Cyber Infrastructure Forum, Michigan State University, 2015, best poster award.

8. Das, T.; Nicholas, J.; Qi, Y.; Predicting Oxygen Vacancy Formation and Diffusion at Solid Oxide Fuel Cell Operating Conditions via Combined Thermodynamics and First-Principles Calculations, (conf - oral), ECS Meetings, Chicago, IL, Spring 2015.

7. Das, T.; Nicholas, J.; Qi, Y.; The Role of Fe Charge State on the Defect and Crystal Structure of La1−xSrxFeO3 (0 ≤ x ≤ 1) under SOFC Operating Conditions: A Combined Density Functional Theory and Thermodynamics Approach, (conf - poster), SOFC SECA Workshop, Pittsburgh, PA, 2015.

6. Das, T.; Nicholas, J.; Qi, Y.; Computational Studies of Strain Engineered Lanthanum Strontium Ferrite Thin Film Oxygen Surface Exchange Coefficients, (conf - poster), American Vacuum Society Meetings, East Lansing, MI, 2014, best poster award.

5. Das, T.; Nicholas, J.; Qi, Y.; Computational Studies of Strain Engineered Lanthanum Strontium Ferrite Thin Film Oxygen Surface Exchange Coefficients, (conf - poster), Gordon Research Conference, South Hadley, MA, 2014.

4. Das, T.; Nicholas, J.; Qi, Y.; Comparison of Density Functional Theory Predictions With Experimentally Measured Lanthanum Strontium Ferrite Thin Film Oxygen Surface Exchange Coefficients, (conf - poster), ECS Meetings, Orlando, FL, Spring 2014, best poster award.

3. Das, T.; Kundu, P.; DasGupta, S.; Chakraborty, S.; Analysis of Fluid Flow and Heat Transfer in Triangular Microgrooves, (conf - poster), CHEMBridge, Kolkata, India, 2012.

2. Das, T.; Mohapatra, A.; Kundu, P.; DasGupta, S.; Chakraborty, S.; Initiation of Super Hydrophobic Silicon Surface using Electrostatic Self-assembly, (conf - oral), CHEMCON, Bengaluru, India, 2011.

1. Das, T.; DasGupta, S.; Chakraborty, S.;Fuel of the Future: H2, (conf - oral), Cheminsight, Kharagpur, India, 2011, best presentation award.

• Best poster award at the AIChE annual meeting 2024 (ENVR Division)
• Session Chair (Presider) for AIChE/ACS Frontiers of Chemistry, Materials Science & Chemical Engineering for Circular Economy: ACS Spring 2024 (ENVR Division)
• Session Chair & Organizing Committee Member for 3rd International Conference on Materials Science & Engineering Fall 2024
• Professional Certificate Program in Design & Manufacturing 2023 (MIT Professional Education)
• Certificate in Designing Efficient Deep Learning Systems 2023 (MIT Professional Education)
• Certificate in AI for Computational Design and Manufacturing 2022 (MIT Professional Education)
• Certificate in Machine Learning for Materials Informatics 2022 (MIT Professional Education)
• Certificate in Predictive Multiscale Materials Design 2021 (MIT Professional Education)
• 2nd place in CalTech postdoc symposium presentation 2023
• Departmental Divisional Award for enhancing 10 nm process yield, Intel, 2019
• Departmental Divisional Award for development and sustaining 10 nm technology, Intel, 2018
• Best poster award, Cyberinfrastructure forum, ICER MSU, 2015
• Best poster award, American Vacuum Society Conference, 2014
• Best poster award, 225th ECS meeting: Orlando, 2014
• Participated in Girl Scout STEM demo day and demonstrated fuel cell applications, 2014 and 2015
• First place in all India chemical engineering quiz contests at Chembridge conference, hosted by IIChE, 2012
• Best presentation award in national level Chemical Engineering seminar, Cheminsight, 2011
• Second place in all India chemical engineering quiz contests at Cheminsight, hosted by IIT KGP, 2011
• Capgemini India certified member of Emergency response team, 2008