Computational Study of TiO₂-Based Glucose Sensing

Undergraduate research | Density functional theory | Materials simulation

Overview

A computational investigation of titanium dioxide (TiO₂) structures for non-enzymatic glucose-sensing applications. The project examines electronic properties and the relative adsorption behaviour of glucose and selected interfering molecules.

Methods

• Simulation platform: BIOVIA Materials Studio
• Electronic-structure calculations: CASTEP, using GGA-PBE
• Adsorption analysis: Adsorption Locator / COMPASS force field
• Comparison molecules: Glucose, fructose and urea

Configuration details are documented in simulation_config.json.

Reported Results

The repository's summary dataset records the following values:

Parameter	Reported value
Band gap	2.41 eV
Glucose adsorption energy	−31.42 kcal/mol
Fructose adsorption energy	−28.67 kcal/mol
Urea adsorption energy	−19.53 kcal/mol

These values are presented as the results recorded in this repository. The summary files alone do not establish experimental sensor performance.

Repository Contents

• simulation_config.json — Documented modelling settings
• results_summary.csv — Tabulated reported simulation outputs
• README.md — Research overview

Scope and Limitations

This repository is a compact research summary rather than a complete archive of raw Materials Studio project files or a fully reproducible calculation workflow. Findings concern computational modelling, not laboratory-validated device performance.

Author

Shamseldin Abdelrahim