Dr. Md Shajedul Hoque Thakur, an Assistant Professor in the Materials Science and Engineering department at KFUPM, Dhahran, Saudi Arabia, obtained his undergraduate degree (2021) in Mechanical Engineering from the Bangladesh University of Engineering and Technology (BUET). Dr. Shajed received his Ph.D. in Materials Science and NanoEngineering from Rice University in 2024 under the supervision of Prof. Muhammad Maksud Rahman and Prof. Pulickel M. Ajayan, the founding chair of the department of Materials Science and NanoEngineering at Rice University. Dr. Shajed’s work has been published in top-tier journals such as Science Advances, Advanced Materials, ACS Nano, Advanced Composites and Hybrid Materials, and Computational Materials Science. During his graduate studies and subsequent postdoctoral fellowship at the University of Houston, Dr. Shajed assisted in securing approximately $1 million in research funding from the National Science Foundation (NSF) and the CarbonHub, a joint research initiative launched by Rice University and funded by Saudi Aramco, Shell, SABIC, Mitsubishi Corporation Americas, and more. 

Educational Qualification

• Ph.D., Materials Science and NanoEngineering, Rice University, USA, 2024
• B.Sc., Mechanical Engineering, Bangladesh University of Engineering and Technology, Bangladesh, 2021

Courses Taught:

• MSE 204: Materials Structure and Defect

Research Interest

The overarching goal of his research is to drive sustainable innovation in materials science and engineering through the integration of advanced manufacturing, high-performance composites, and data-driven design. His work focuses on understanding and optimizing the composition–process–structure–property relationships that govern advanced material systems. By merging sustainable material development with additive manufacturing (AM) and machine learning (ML) accelerated modeling, he aims to advance environmentally responsible technologies for construction, aerospace, and energy applications. His laboratory pursues three major thrust areas: 1. Advanced Manufacturing of Sustainable and Functional Materials, 2. Sustainable Composites Engineering for High-Performance Applications, and 3. Machine Learning and Multi-Fidelity Modeling for Accelerated Materials Design. Collectively, these efforts are directed toward developing transformative materials solutions that enhance sustainability, efficiency, and performance across industries.

Research Highlights

Representative Publications

Additive Manufacturing of Bio-Inspired Sustainable Composites

• Thakur, M. S. H., Shi, C., Kearney, L. T., Saadi, M. A. S. R., Meyer, M. D., Naskar, A. K., ... & Rahman, M. M. (2024). Three-dimensional printing of wood. Science Advances, 10(11), eadk3250.
• Thakur, M. S. H., Nath, M. D., Ajayan, P. M., Paulino, G. H., & Rahman, M. M. (2025). Macroscale ceramic origami structures with hyper-elastic coating. Advanced Composites and Hybrid Materials, 8(2), 1-14.
• Thakur, M. S. H., Saadi, M. A. S. R., Maguire, A., Pottackal, N. T., Ikram, M. M., Hart, A. J., ... & Rahman, M. M. (2022). Direct ink writing: a 3D printing technology for diverse materials. Advanced Materials, 34(28), 2108855.

Sustainable Engineering for High-Performance Composites

• Saadi, M. A. S. R., Advincula, P. A., Thakur, M. S. H., Khater, A. Z., Saad, S., Shayesteh Zeraati, A., ... & Rahman, M. M. (2022). Sustainable valorization of asphaltenes via flash joule heating. Science Advances, 8(46), eadd3555.
• Islam, M., Thakur, M. S. H., Mojumder, S., Al Amin, A., & Islam, M. M. (2020). Mechanical and vibrational characteristics of functionally graded Cu–Ni nanowire: a molecular dynamics study. Composites Part B: Engineering, 198, 108212.

Deep Learning in Materials Science

• Malakar, P., Thakur, M. S. H., Nahid, S. M., & Islam, M. M. (2022). Data-driven machine learning to predict mechanical properties of monolayer transition-metal dichalcogenides for applications in flexible electronics. ACS Applied Nano Materials, 5(11), 16489-16499.
• Islam, M., Thakur, M. S. H., Mojumder, S., & Hasan, M. N. (2021). Extraction of material properties through multi-fidelity deep learning from molecular dynamics simulation. Computational Materials Science, 188, 110187.
• Rony, M. D., Islam, M. A., Thakur, M. S. H., Islam, M., & Hasan, M. N. (2023). Molecular dynamics data-driven study of leidenfrost phenomena in context to liquid thin film phase transformation. International Journal of Heat and Mass Transfer, 209, 124107.

Representative Ongoing Projects

• Three-dimensional printing of Fire-resistant Wood Structures
• High-performance carbon nanotube fiber reinforced composites

List of Publications

Journal Articles

1. Thakur, M. S. H., Nath, M. D., Ajayan, P. M., Paulino, G. H., & Rahman, M. M. (2025). Macroscale ceramic origami structures with hyper-elastic coating. Advanced Composites and Hybrid Materials, 8(2), 1-14. 
2. Sourov, M. A., Emu, S. I., Thakur, M. S. H., Ikram, M. M., Morshed, A. K. M. M., & Rahman, M. M. (2025). A general simulation-based study on printability of inks in direct ink writing. Scientific Reports, 15(1), 1-16. 
3. Sajadi, S. M., Das, R., Thakur, M. S. H., Boul, P., Rahman, M. M., Tiwary, C. S., & Ajayan, P. M. (2025). Direct ink writing of metals and metal-based heterostructures. Journal of Materials Science, 60(3), 1290-1300. 
4. Thakur, M. S. H., Shi, C., Kearney, L. T., Saadi, M. A. S. R., Meyer, M. D., Naskar, A. K., ... & Rahman, M. M. (2024). Three-dimensional printing of wood. Science Advances, 10(11), eadk3250.
5. Saadi, M. A. S. R., Likhi, F. H., Nath, M. D., Jayan, R., Zahin, F., Thakur, M. S. H., ... & Rahman, M. M. (2024). Algae-Derived Nacre-like Dielectric Bionanocomposite with High Loading Hexagonal Boron Nitride for Green Electronics. ACS nano, 18(48), 33081-33096. 
6. Rony, M. D., Islam, M. A., Thakur, M. S. H., Islam, M., & Hasan, M. N. (2023). Molecular dynamics data-driven study of leidenfrost phenomena in context to liquid thin film phase transformation. International Journal of Heat and Mass Transfer, 209, 124107. 
7. Jamil, I. R., Mustaquim, A. M., Islam, M., Thakur, M. S. H., & Hasan, M. N. (2023). Effect of powder bed fusion process parameters on microstructural and mechanical properties of FeCrNi MEA: An atomistic study. Metals and Materials International, 29(3), 659-673.
8. Thakur, M. S. H., Saadi, M. A. S. R., Maguire, A., Pottackal, N. T., Ikram, M. M., Hart, A. J., ... & Rahman, M. M. (2022). Direct ink writing: a 3D printing technology for diverse materials. Advanced Materials, 34(28), 2108855.
9. Thakur, M. S. H., Khater, A. Z., Saad, S., Shayesteh Zeraati, A., ... & Rahman, M. M. (2022). Sustainable valorization of asphaltenes via flash joule heating. Science Advances, 8(46), eadd3555.
10. Thakur, M. S. H., Nahid, S. M., & Islam, M. M. (2022). Data-driven machine learning to predict mechanical properties of monolayer transition-metal dichalcogenides for applications in flexible electronics. ACS Applied Nano Materials, 5(11), 16489-16499.
11. Thakur, M. S. H., & Mojumder, S. (2022). Atomistic study of coreshell and functionally graded nanospheres under compressive loading. International Journal of Mechanical Sciences, 226, 107367.
12. M., Thakur, M. S. H., Mojumder, S., & Hasan, M. N. (2021). Extraction of material properties through multi-fidelity deep learning from molecular dynamics simulation. Computational Materials Science, 188, 110187.
13. Thakur, M. S. H., Islam, M., Mahboob, M., & Motalab, M. (2021). Numerical investigation of mechanical properties of aluminum-copper alloys at nanoscale. Journal of Nanoparticle Research, 23(1), 3.
14. Thakur, M. S. H., Islam, M., Hasan, M. N., Mitsutake, Y., & Monde, M. (2021). Atomistic and macroscopic characterization of nanoscale thin film liquid-vapor phase change phenomena. International Journal of Thermal Sciences, 170, 107159.
15. Thakur, M. S. H., Islam, M., Alam, S., Hasan, M. N., Mitsutake, Y., & Monde, M. (2020). Molecular dynamics approach to thin‐film liquid phase change phenomena on functionally gradient wettability surface. Micro & Nano Letters, 15(7), 455-460.
16. Thakur, M. S. H., Mojumder, S., Al Amin, A., & Islam, M. M. (2020). Mechanical and vibrational characteristics of functionally graded Cu–Ni nanowire: a molecular dynamics study. Composites Part B: Engineering, 198, 108212.

Conference Proceedings (presenter underlined)

1. Thakur, M. S. H., Shi, C., & Rahman, M. M. (2024, October). Additive Manufacturing of Wood Nanocomposites Using Natural Fibers. In American Society for Composites (ASC) Annual Technical Conference (pp. 289-299). Cham: Springer Nature Switzerland. 
2. Thakur, M. S. H., Shi, C., & Rahman, M. M., (2023). Keynote: Three-dimensional Printing of Wood-like Structures. In Society of Engineering Science Annual Technical Meeting.
3. Thakur, M. S. H., Islam, M., Monisha, N. J., Bose, P., Munshi, M. A. M., & Pial, T. H. (2021, February). Atomistic modelling of functionally graded Cu-Ni alloy and its implication on the mechanical properties of nanowires. In AIP Conference Proceedings (Vol. 2324, No. 1, p. 030018). AIP Publishing LLC.
4. Thakur, M. S. H., Hasan, M. N., & Amin, M. R. (2019, November). Numerical study on mixed convection heat transfer enhancement in a long horizontal channel using periodically distributed rotating blades. In ASME International Mechanical Engineering Congress and Exposition (Vol. 59452, p. V008T09A011). American Society of Mechanical Engineers. 
5. Islam, M., Thakur, M. S. H., Karim, A. U., Saha, S., & Hasan, M. N. (2019, July). Enhancement of conjugate mixed convection heat transfer in a long horizontal channel with multiple rotating cylinders. In AIP Conference Proceedings (Vol. 2121, No. 1, p. 070016). AIP Publishing LLC.
6. Thakur, M. S. H., Islam, M., Karim, A. U., Saha, S., & Hasan, M. N. (2019, July). Numerical study of laminar mixed convection in a Cu-water nanofluid filled lid-driven square cavity with an isothermally heated cylinder. In AIP Conference Proceedings (Vol. 2121, No. 1, p. 070017). AIP Publishing LLC.

Research Tools developed

1. Thakur, M. S. H., Islam, M., Mojumder, S., Al Amin, A., & Islam, M. M. (2020), "LAMMPS Input Structure Generator for Functionally Graded Materials (FGM)," https://nanohub.org/resources/fgmbuilder. (DOI: 10.21981/557W-Y469).
2. Thakur, M. S. H. & Islam, M. M. (2021), "Thermal Conductivity Simulator," https://nanohub.org/resources/thermalcond. (DOI: 10.21981/R5PQ-MK02).