About Me
I’m Alok Ranjan, a computational chemical engineer passionate about using molecular simulations and scientific computing to design sustainable chemical processes and accelerate the discovery of new catalysts.
Research Identity
My work bridges molecular-level understanding with chemical engineering principles. Rather than viewing computational methods as an end goal, I use them as a powerful bridge between quantum mechanics and macroscopic phenomena — ultimately solving real industrial problems.
What Drives My Research
Sustainability at Scale: Chemistry and chemical engineering are fundamental to addressing climate change, energy transition, and circular economy. I’m committed to developing computational tools that enable faster, greener process design.
Palladium Nanoclusters: My current research focuses on understanding how small Pd clusters behave in aqueous environments. This is crucial for catalytic applications in hydrogenation and cross-coupling reactions.
Open Science: I believe in reproducible research. All my code is version-controlled, documented, and available on GitHub. I write tutorials to help others skip months of debugging.
Education
M.Tech in Chemical Engineering
IIT Kharagpur | 2023
- CGPA: 9.3/10 (Distinction)
- Thesis: Investigation of the Stability of Small-Atom Palladium Clusters in Water using Molecular Dynamics Simulations
- Advisor: Prof. Parag Arvind Despande
B.Tech in Chemical Engineering
UICT Jalgaon, Maharashtra | 2019
- CGPA: 7.79/10
Research Experience
Advanced Molecular Dynamics Research (Independent)
2024 – Present
- Comprehensive computational study of palladium nanoclusters (Pd₃ to Pd₅₅) in multiple solvent environments
- Conducted 90+ molecular dynamics simulations (100 ns each)
- Developed custom force fields and implemented advanced trajectory analysis
- Applied machine learning to predict molecular properties
- Status: Manuscript in preparation for Journal of Chemical Physics
M.Tech Research Project
Aug 2022 – Feb 2023
- Molecular dynamics simulations of palladium cluster solvation
- Force field development and statistical analysis
- Foundation for continuing research program
Professional Experience
Hydrogen Pilot Plant - Process Engineering
ONGC (Oil & Natural Gas Corporation) | 2024 – 2026
- Process engineering and computational modeling for hydrogen production
- Industrial-scale simulations and thermodynamic optimization
- Developed process models using Aspen Plus and COMSOL Multiphysics
- Energy balance calculations and facility optimization recommendations
Machine Learning & Computational Chemistry
Aganitha AI | 2023 – 2024
- Machine learning applications for molecular property prediction
- Scientific data pipelines and automated analysis
- End-to-end ML projects from data processing to model deployment
Technical Skills
Programming Languages
- Fluent: Python (NumPy, Pandas, SciPy, Matplotlib, Jupyter)
- Familiar: C, C++, MATLAB, Bash/Shell scripting
Molecular Dynamics & Chemistry
- GROMACS: System building, energy minimization, MD simulations, analysis
- LAMMPS: Force field development, nanocluster simulations
- Other: VMD, Avogadro, PyMOL, MDAnalysis
Machine Learning & Data Science
- Frameworks: TensorFlow, Keras, PyTorch, Scikit-learn
- Methods: Deep learning, supervised learning, feature engineering, model validation
- Tools: Pandas, NumPy, SciPy, Matplotlib, Seaborn
High-Performance Computing
- Systems: Linux/Unix, HPC clusters
- Schedulers: SLURM, PBS
- GPU Computing: CUDA basics
- Performance: Code profiling, optimization, parallel computing
Engineering Software
- Simulation: Aspen Plus, Aspen HYSYS, COMSOL Multiphysics
- Scientific: MATLAB, Python scientific stack
Lab Experience
- Instrumentation: GC, XRD, TPD, Chromatography, Spectroscopy
Competency Summary
Domain Expertise: Molecular Dynamics, Force Field Development, Computational Chemistry, Process Engineering, Chemical Engineering Fundamentals, Reaction Engineering
Computational: High-Performance Computing, Python Scientific Computing, Machine Learning, Scientific Software Development, Data Analysis & Visualization
Soft Skills: Research communication, Scientific writing, Problem-solving, Collaborative work
Awards & Recognition
- IIT Kharagpur M.Tech: CGPA 9.3/10 (Distinction)
- Active open-source contributor: GitHub
- Science communication author: tendstozero.com
Languages
- English: Fluent (written and spoken)
- Hindi: Native
- Other: Basic familiarity with Tamil, Marathi
Next Steps
Explore my work through these sections:
- Research — Detailed overview of my four research areas
- Projects — 12 projects showcasing problems and impact
- Publications — Published work and manuscripts in preparation
- Blog — Tutorials, technical deep-dives, and research methodology
- Outreach — Science communication and community engagement
- Contact — Let’s collaborate or discuss ideas
Outside Research
I’m passionate about science communication and making complex concepts accessible. Through tendstozero.com, I write about chemistry, computational methods, and scientific thinking for general audiences. I believe understanding should not be gatekept — research belongs to everyone.