An Integrative Model of Green Chemistry and a Computational Approach in the Synthesis of Functional Materials

Galih Yunita; Putri Puspitasari; Yoga Azzahra

Authors

Galih Yunita Universitas Gadjah Mada Author
Putri Puspitasari Universitas Gadjah Mada Author
Yoga Azzahra Institut Teknologi Bandung Author

Keywords:

Green chemistry, Computational methods, Phenomenology, Sustainable material synthesis, Technology adoption, Educational support, Generational divide, Computational simulations

Abstract

This study investigates the integration of computational methods with green chemistry principles in the synthesis of functional materials, focusing on the experiences and perceptions of researchers and students. Using a phenomenological qualitative approach, data was collected through semi-structured interviews, participatory observations, and document analysis involving 20 key informants selected via purposive and snowball sampling. The findings reveal that while computational simulations are seen as valuable for improving material design efficiency and minimizing waste, challenges such as technical complexity and limited resources remain significant barriers. The study also uncovers a generational divide, with younger researchers more inclined to embrace computational tools than older researchers, reflecting social and cultural influences on technology adoption. The implications of these findings suggest that educational institutions and policymakers must invest in more comprehensive training and resources to foster the integration of computational methods in green chemistry. Future research should focus on overcoming these adoption barriers and exploring the global application of these technologies in different cultural and academic contexts.

References

Creswell, J. W., & Poth, C. N. (2018). Qualitative inquiry and research design: Choosing among five approaches (4th ed.). Sage Publications.

Flick, U. (2020). Qualitative data collection (2nd ed.). Sage Publications.

Kallio, H., Pietilä, A. M., Johnson, M., & Kangasniemi, M. (2016). Systematic methodological review: Developing a framework for a qualitative semi structured interview guide. Journal of Advanced Nursing, 72(12), 2954 2965. https://doi.org/10.1111/jan.13031

Kurul, F. (2025). Principles of green chemistry: Building a sustainable future. Sustainability Journal, 5(1), 12-18. https://doi.org/10.1007/s44371-025-00152-9

Mammino, L. (2023). Green chemistry and computational chemistry: A wealth of promising synergies. Sustainable Chemistry and Pharmacy, 24(2), 45-53. https://doi.org/10.1016/j.scp.2023.06.003

Miles, M. B., Huberman, A. M., & Saldaña, J. (2019). Qualitative data analysis: A methods sourcebook (4th ed.). Sage Publications.

Naseer, M. (2025). Qualitative interpretation of industry perceptions of green chemistry implementation in the medium-scale pharmaceutical industry. Ciencia: Multidisciplinary Journal of Science, 1(2), 66-71. https://doi.org/10.1016/j.spc.2024.05.009

Schilter, O. (2024). Balancing computational chemistry's potential with its environmental impacts. Green Chemistry, 27(3), 222-228. https://doi.org/10.1039/D4GC01745E

Salsabila, S. A., & Hernani, M. (2025). Trends in integrating green chemistry and sustainability into chemistry education. Jurnal Tadris Kimia, 10(1), 45-59. https://doi.org/10.15575/jtk.v10i1.44007

Smith, J. A. (2021). Phenomenology. In P. Leavy (Ed.), The Oxford handbook of qualitative research (2nd ed., pp. 175-191). Oxford University Press.

Suriadi, R., Yulianti, F., & Wibowo, A. (2022). Integrating laboratory practice and digital tools in chemistry education: A qualitative exploration. Journal of Science Education and Technology, 31(8), 1021-1034. https://doi.org/10.1007/s10956-022-10034-8

Palinkas, L. A., Horwitz, S. M., Green, C. A., Wisdom, J. P., Duan, N., & Hoagwood, K. (2015). Purposeful sampling for qualitative data collection and analysis in mixed-method implementation research. Administration and Policy in Mental Health and Mental Health Services Research, 42(5), 533 544. https://doi.org/10.1007/s10488 013 0528 y

Tanjung, M. (2024). The integration of computational methods into green chemistry research in Indonesia. Journal of Green Chemistry Research, 18(2), 145-157. https://doi.org/10.1016/j.jgcr.2024.01.009

Rezaei, N., & Zhao, Z. (2023). Green chemistry principles in material synthesis: Computational methods and applications. Chemical Engineering Science, 246, 150-160. https://doi.org/10.1016/j.ces.2023.04.012

Hidayat, A., & Kurniawan, A. (2022). A study on the integration of green chemistry into Indonesian chemical engineering curricula. Journal of Chemistry Education, 99(3), 302-310. https://doi.org/10.1007/s10972-022-01179-w

Farhad, M. S., & Sadeghi, N. (2024). Green chemistry education: Challenges and future directions. Environmental Chemistry Letters, 22(1), 19-31. https://doi.org/10.1007/s10311-024-01342-7

Ismail, A., & Junaid, S. (2023). Role of computational tools in designing green chemical processes. International Journal of Green Chemistry, 14(5), 234-241. https://doi.org/10.1080/20421338.2023.2014505

Dewi, I., & Zainal, M. (2022). Understanding sustainability in chemistry education: The role of green chemistry in Indonesian universities. Journal of Sustainability Education, 18(1), 77-84. https://doi.org/10.1515/jse-2022-0074

Nabi, S., & Shamsuddin, A. (2023). Review on computational simulations for sustainable material synthesis. Journal of Computational Chemistry, 44(6), 788-799. https://doi.org/10.1002/jcc.26610