TY  - SER
AU  - Rima,Sarmin Akter
AU  - Ricco,Raffaele
AU  - Bora,Tanujjal
AU  - Chaklam Silpasuwanchai,
ED  - His Majesty the King{u2019}s Scholarship  (Thailand),
TI  - A machine learning approach to predict the mechanical properties of zeolitic imidazolate frameworks (ZIFs)
T2  - Thesis
PY  - 2024///
CY  - Pathum Thani
PB  - Asian Institute of Technology
KW  - Machine learning
KW  - Molecular dynamics
KW  - Porous materials
N1  - A thesis submitted in partial fulfillment of the requirements for the degree of  Master of Engineering in Bio-Nano Material Science and Engineering; Thesis (M. Eng.) - Asian Institute of Technology, 2024
N2  - Zeolitic imidazolate frameworks (ZIFs), which are porous crystalline materials  composed of metal centers (mostly Zn (II) or Co (II)) and imidazole-based ligands,  have garnered significant attention due to their versatile applications in gas separation  and catalysis. In this regard, the mechanical properties of ZIFs are relevant to study, to  obtain information on their flexibility and the effect on species adsorption and release.  Traditional methods for predicting the properties of ZIFs are time-consuming and  computationally intensive. This research explores the application of machine learning  techniques to predict the mechanical properties of a set of ZIFs with sufficient accuracy  and computational efficiency. By leveraging a dataset of ZIF structures and their  corresponding mechanical properties, machine learning was trained and used to predict  key mechanical attributes such as shear modulus (G) and bulk modulus (K). The results  will be used not only to assess the potential of machine learning as a valuable tool for  calculating and predicting the mechanical performance of ZIF materials but also to  enable the design of novel ZIF-based materials with tailored mechanical characteristics  for various applications. This research can offer valuable insights into the synergy  between traditional computational chemistry and machine learning, opening new  avenues for the efficient exploration and development of ZIFs with desired mechanical  properties.
UR  - http://203.159.5.9/ait-thesis/detail.php?q=B23356
ER  -