Exploring Entropy-Energy Relationships in PHI Zeolite through Topological Indices

Area of Science:

• Materials Science
• Computational Chemistry
• Chemical Physics

Background:

• Topological indices are crucial for quantitative structure-(activity/property) relationships (QSAR) and computer-aided drug design.
• Phillipsite (PHI) zeolite features a unique framework of eight-membered rings, influencing molecular interactions.
• Understanding PHI's structural complexity is key to predicting its properties.

Purpose of the Study:

• To assess the structural complexity and molecular arrangement of the PHI zeolite framework.
• To apply information entropy measures derived from topological indices.
• To explore novel methods for estimating molecular energies.

Main Methods:

• Utilized information entropy measures based on vertex degree and degree sum topological indices.
• Employed the edge partition technique for index derivation.
• Applied an exponential regression model to analyze potential energies.

Main Results:

• Developed generalized topological indices to quantify information entropy.
• Successfully estimated long-range and short-range potential energies.
• Achieved effective total energy estimation with reduced computational cost compared to DFT.

Conclusions:

• Information entropy measures provide a detailed understanding of PHI zeolite's molecular framework.
• The proposed method offers a computationally efficient alternative for energy estimation.
• This approach has implications for QSAR studies and zeolite material design.