Bhusal, A. computational physicist

Bhusal, A. (2016 – present). Pokhara, Nepal.

I study how molecules behave —
and build the software that proves it.

Research associate at Physics Research Initiatives. I run molecular dynamics of CO2 capture in metal–organic frameworks and shale nanopores, apply machine learning to materials problems, and teach researchers to turn Python into a scientific instrument.

Keywords molecular dynamics · CO2 sequestration · metal–organic frameworks · HPC · machine learning · scientific Python

Read the work Get in touch

Fig. 1 — A live Lennard-Jones fluid: velocity-Verlet integration, ~60 steps/s. Move your cursor through the system to perturb it.

T = —
01

Introduction

My career began in physics and grew into a cross-disciplinary practice: designing computational experiments, interpreting simulation data, building the tools in between — and helping students turn research questions into defensible results.

At Physics Research Initiatives I contribute to research on CO2 huff-n-puff and enhanced oil recovery, nanopore fluid behavior, MOF-based carbon capture, and molecular-scale materials. Alongside the research I supervise dissertations, edit the Himalayan Physics Journal, and run Python training programs for scientific audiences.

  • BasePokhara, Nepal
  • AffiliationPhysics Research Initiatives
  • EditorialHimalayan Physics Journal
  • TeachingScientific Python programs
Portrait of Aabiskar Bhusal
Fig. 2 — The author.
02

Methods

A research stack built for computation-heavy science — from atomistic simulation to the web pages that publish it.

2.1

Molecular Dynamics

LAMMPS workflows end to end: system construction, force-field selection, equilibration, production runs, and post-processing of classical molecular systems.

LAMMPS · Material Studio · OVITO

2.2

Machine Learning for Materials

Regression, classification, and clustering for materials questions — data-driven screening of porous materials and gas-adsorption behavior.

scikit-learn · Pandas · NumPy

2.3

High-Performance Computing

SLURM job scripting, multi-node resource management, and large-scale simulation and analysis pipelines on shared clusters.

SLURM · bash · MPI

2.4

Electronic Structure

Gaussian-based quantum chemistry: molecular orbitals, charge density, electrostatic potential, and mechanochemical response.

Gaussian · DFT

2.5

Scientific Python

Research automation, analysis, and publication-grade visualization — and the training programs that teach others to do the same.

NumPy · SciPy · Matplotlib · Seaborn

2.6

Software & Web

Responsive sites and data-facing interfaces with plain HTML, CSS, and JavaScript — maintainable front-ends and deployment workflows.

HTML · CSS · JavaScript · LaTeX · Fortran

03

Chronology

  1. 2023 — now

    Editor · Himalayan Physics Journal

    Overseeing peer review, coordinating authors and reviewers, and preparing manuscripts through LaTeX-based publication workflows.

  2. 2016 — now

    Research Associate · Physics Research Initiatives

    Computational modeling, CO2 huff-n-puff collaboration, molecular simulation, dissertation supervision, and Python training programs.

  3. 2019 — 2023

    Co-Editor · Himalayan Physics Journal

    Editorial operations, manuscript handling, peer-review quality, and journal production.

  4. 2018 — 2019

    Data Analyst · Pokhara Investment Company

    NEPSE market analysis with fundamental and technical indicators, Python tooling, and the company's web presence.

  5. 2016

    M.Sc. Physics · Tribhuvan University

    Prithvi Narayan Campus. Graduated with a 3.59 / 4.0 CGPA.

  6. 2013

    B.Sc. Physics · Tribhuvan University

    Prithvi Narayan Campus. First Division distinction.

04

Selected Results

Projects where the research, the data, and the software had to work together.

4.1 molecular simulation

CO2 huff-n-puff in shale nanopores

Collaborative modeling of CO2 behavior in inorganic nanopores — supporting enhanced oil recovery insight and minimum-miscibility-pressure estimation, with China-based research partners.

LAMMPS · nanopore fluids · EOR

4.2 computational materials

CO2 capture in porous frameworks

Hybrid GCMC/MD studies of carbon capture in MOF-177 and MOF-74, including how humidity reshapes adsorption in ultraporous materials.

GCMC · MD · gas adsorption

4.3 data product

Market analysis tooling for NEPSE

Python workflows for spotting under- and over-valued stocks from live Nepal Stock Exchange data — financial ratios, trend analysis, and web publishing for investors.

Python · financial data · automation

4.4 teaching

Python programs for researchers

Designed and taught training that moves students and professionals from basic syntax to real scientific workflows — analysis, visualization, and hands-on projects.

curriculum · data analysis · mentorship

05

References

Published work across molecular simulation, materials, and energy systems.

0journal articles
0conference talks
2019–25publication window
CO2core theme
  1. [1]

    Adhikari, B., Bhusal, A., Sun, Q., & Adhikari, K. (2025). Humidity-dependent CO2 capture in ultraporous MOF-177: insights from hybrid GCMC/MD simulations. Computational and Theoretical Chemistry, 1253.

    doi:10.1016/j.comptc.2025.115419
  2. [2]

    Bhusal, A., Adhikari, K., & Sun, Q. (2024). A hybrid density functional study on mechanochemistry of silicon carbide nanotubes. RSC Mechanochemistry.

    doi:10.1039/D4MR00043A
  3. [3]

    Subedi, A., Adhikari, B., Bhusal, A., & Adhikari, K. (2024). Molecular insights into CO2 sequestration in MOF-74. Journal of Institute of Science and Technology, 29(2), 65–73.

    doi:10.3126/jist.v29i2.66020
  4. [4]

    Adhikari, B., Subedi, A., Bhusal, A., & Adhikari, K. (2024). Molecular simulation of H2O in Mg-MOF-74. Journal of Institute of Science and Technology.

  5. [5]

    Sun, Q., Zhang, N., Zhu, P., Li, W., Guo, L., Fu, S., Bhusal, A., & Wang, S. (2024). Confined fluid interfacial tension and minimum miscibility pressure prediction in shale nanopores. Fuel, 364.

    doi:10.1016/j.fuel.2024.130949
  6. [6]

    Sun, Q., Bhusal, A., Zhang, N., & Adhikari, K. (2023). Molecular insight into minimum miscibility pressure estimation of shale oil/CO2 in inorganic nanopores using CO2 huff-n-puff. Chemical Engineering Science, 280, 119024.

    doi:10.1016/j.ces.2023.119024
  7. [7]

    Bhusal, A., & Adhikari, K. (2023). Melting curve of cobalt using molecular dynamics simulation. Prithvi Academic Journal, 6(1), 1–10.

    doi:10.3126/paj.v6i1.54570
  8. [8]

    Bhusal, A., Gurung, S., & Adhikari, K. (2023). Setting research priority areas for the Gandaki Province. Journal of Engineering and Sciences, 1(1), 50–56.

    doi:10.3126/jes2.v1i1.58402
  9. [9]

    Sun, Q., Zhang, N., Liu, W., Li, B., Li, S., Bhusal, A., Wang, S., & Li, Z. (2023). Insights into enhanced oil recovery by thermochemical fluid flooding for ultra-heavy reservoirs: an experimental study. Fuel, 331.

    doi:10.1016/j.fuel.2022.125651
  10. [10]

    Sun, Q., Zhang, N., Liu, W., Li, B., Li, S., Bhusal, A., Wang, S., & Li, Z. (2023). Experimental study on thermochemical composite system huff-n-puff process in ultra-heavy oil production. Fuel, 331.

    doi:10.1016/j.fuel.2022.126014
  11. [11]

    Tiwari, M., Bhusal, A., & Adhikari, K. (2019). Study of mechanochemistry of carbon nanotube using first principle. Himalayan Physics, 8, 39–46.

    doi:10.3126/hp.v8i0.30000
  12. [12]

    Bhusal, A. (2023). Estimating minimum miscibility pressure of shale oil/CO2 in inorganic nanopores using CO2 huff-n-puff. Virtual LAMMPS Workshop & Symposium, August 8–11.

    conference talk
  13. [13]

    Bhusal, A. (2022). Molecular insight into CO2 huff-n-puff EOR performance and minimum miscibility pressure estimation in organic nanopores. National Conference on Recent Trends in Science, Technology and Innovation, Pokhara, May 29–30.

    conference talk
06

Correspondence

Open to research collaboration, scientific software, and technical consulting. If your work involves molecular simulation, data-heavy engineering, or practical tools for research teams — write to me.

aabiskar@pri.org.np