SEMARANG, Indonesia – The Master’s Program in Chemistry at the Faculty of Science and Mathematics (FSM), Universitas Diponegoro (Undip), continues to foster high-impact scientific research through cutting-edge computational approaches. Three graduate students have recently achieved significant research milestones, covering advanced materials modeling, battery electrolyte solvation dynamics, and computational drug discovery for cancer therapy.
Their research demonstrates how computational chemistry has become an indispensable tool for addressing global challenges in sustainable energy, advanced materials, and human health.
Exploring Sodium Solvation in Next-Generation Battery Electrolytes
Muhammad Bahrul Abid (Class of 2024) conducted a study entitled “DCDFTBMD Study of Structure and Energetics of Na-FSI Solvation in Lactone-Based Electrolytes.”
His research investigated the solvation structure of sodium ions in lactone-based electrolytes using Density Functional Tight Binding Molecular Dynamics (DCDFTBMD). This quantum-mechanical molecular dynamics approach provides significantly deeper insights into solvation structures than conventional descriptors such as dipole moments and dielectric constants.
The study revealed that:
- The interaction energies of Na⁺ with propylene carbonate (PC), γ-butyrolactone (GBL), and γ-valerolactone (GVL) remain comparable across coordination numbers one to five.
- Despite their similar intrinsic interaction energies, competition between solvent molecules and the FSI⁻ anion results in distinct and unique Na⁺ solvation structures for each electrolyte system.
These findings contribute to a better understanding of electrolyte behavior, supporting the development of safer and more efficient sodium-ion batteries.
Optimizing Graphene–Hexagonal Boron Nitride Heterostructures
Muhammad Ghifari Hilmawan (Class of 2026) focused on computational modeling of Graphene–Hexagonal Boron Nitride (G/h-BN) heterostructures through his research titled “Comprehensive Understanding of Solid State Modelling Heterostructures Graphene–Hexagonal Boron Nitride in Different Parameter.”
His work established optimal computational parameters for investigating G/h-BN as a promising material for future gas sensor applications.
Key findings include:
- A cutoff energy convergence at 50 Ry.
- A 7 × 7 × 1 k-point grid proved optimal for geometry optimization, while a 15 × 15 × 1 grid produced reliable Density of States (DOS) calculations.
- The PBE Generalized Gradient Approximation (GGA) functional produced results closest to experimental observations, whereas the vdW-DF2 functional provided physically reasonable predictions of G/h-BN properties.
This research provides valuable computational benchmarks for future investigations into two-dimensional nanomaterials and their practical applications.
Computational Screening of Andaliman Compounds Against Leukemia
Naftali Christina Murti (Class of 2026) explored the medicinal potential of Indonesia’s endemic Andaliman (Zanthoxylum acanthopodium) through her research entitled “In Silico Identification of Major Phytochemical Compounds of Andaliman (Zanthoxylum acanthopodium) Targeting BCL2 in Leukemia.”
Using computational medicinal chemistry techniques, she screened major phytochemical compounds from Andaliman for their ability to inhibit the BCL-2 protein, a well-known therapeutic target in leukemia.
The study reported several promising findings:
- Stable binding affinities were observed for the BCL2–G, BCL2–GA, and BCL2–LM complexes (approximately −5.2 to −5.3 kcal/mol), while the BCL2–V complex exhibited the strongest binding affinity at −9.6 kcal/mol.
- Average Root Mean Square Deviation (RMSD) values of approximately 4 Å and Radius of Gyration (Rg) values between 15.8 and 16 Å indicated good conformational stability throughout molecular dynamics simulations.
- The phytochemical compounds of Andaliman demonstrated stable interactions with BCL-2, highlighting their strong potential as lead compounds for future anticancer drug development.
Advancing Computational Chemistry for Global Challenges
The achievements of these three graduate students reflect the commitment of the Master’s Program in Chemistry at Universitas Diponegoro to producing graduates who combine strong theoretical knowledge with advanced computational expertise. By applying high-level molecular simulations to real-world scientific problems, their research contributes to global efforts in renewable energy development, advanced functional materials, and innovative therapeutic discovery.
Through interdisciplinary computational research, the program continues to strengthen its role in advancing scientific innovation while addressing some of today’s most pressing technological and healthcare challenges.