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publications
Comparison of molecular dynamics simulations of water with neutron and X-ray scattering experiments
Published in EPJ Web Conf., 2022
This paper develops method for parameterization of atomic and molecular movement using neutron scattering data
Recommended citation: Reich, V., Majumdar, A., Müller, M., & Busch, S. (2010). "Comparison of molecular dynamics simulations of water with neutron and X-ray scattering experiments ." EPJ Web of Conferences. volume: 272, article number: 01015. https://doi.org/10.1051/epjconf/202227201015
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Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations Against Experiments
Published in International Journal of Molecular Sciences, 2024
This paper demonstrates calculation of different scattering data from atomistic simulations using Sassena as a tool. Novel computational algorithms such as removal of finite size effect and OpenMP implementation were also introduced.
Recommended citation: Majumdar, A., Müller, M., & Busch, S. (2024). "Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations against Experiments." International Journal of Molecular Sciences. 25(3), 1547. https://doi.org/10.3390/ijms25031547
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Investigation of the loading and unloading process in a hydrogen storage material based on the complementary use of simulations and neutron scattering measurements
Published in CAU Kiel, 2026
This is the my doctoral thesis. It reports nanoscopic bubble formation while unloading hydrogen from a amide based complex metal hydride. The system was investigated using simulation and in-situ SANS complementarily. To perform the complementary analysis, several methods were developed, which were vaildated using refernce system.
Recommended citation: Majumdar, A. "Investigation of the loading and unloading process in a hydrogen storage material based on the complementary use of simulations and neutron scattering measurements." CAU Kiel. https://nbn-resolving.org/urn:nbn:de:gbv:8:3-2026-00229-3
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talks
Hybrid High Performance Computing to convert the Molecular Dynamics simulation to neutron and X-ray data
Published:
Topic: Implementation of parallel computing in Sassena
Hybrid High Performance Computing to convert the Molecular Dynamics simulation to neutron and X-ray data
Published:
Topic: Implementation of parallel computing in Sassena
Conversion of Molecular Dynamics (MD) simulations to Neutronand X-Ray Scattering Data using High Performance Computing
Published:
Topic: Implementation of parallel computing in Sassena
Calculation of neutron and X-Ray scattering data from Molecular Dynamics simulations through optimal use of computation resources
Published:
Topic: Sassena as software solution for calculating scattering patterns numerically.
Calculation of neutron and X-ray scattering data from molecular dynamics simulations through optimal use of computation resources
Published:
Topic: Implementation of parallel computing in Sassena
Development of a workflow to calculate the X-ray and neutron diffraction pattern from continuum simulations of macroscopic structures
Published:
Topic: Numerical method of calculating scattering patterns from continuum simulations.
Computation of the X-ray and neutron diffraction patterns of mesoscopic continuum simulations
Published:
Topic: Demnstration of comparision of different simulation with scatterin data using Sassena.
Validation of continuum simulations of materials at the mesoscopic level with X-ray and neutron diffraction with a focus on hydrogen storage materials
Published:
Topic: Numerical method of calculating scattering patterns from continuum simulations.
Simulation at molecular and mesoscopic level and its validation through X-ray and neutron scattering
Published:
Topic: Demonstration of computational methods for calculating scattering patterns from MD and continuum simulations.
Simulation at molecular and mesoscopic level and its validation through X-ray and neutron scattering
Published:
Topic: Benchmarking atomistic and continuum simulations against neutron and X-ray scattering data.
Sassena – a tool for validation of Molecular Dynamics simulations with neutron and X-Ray scattering experiments
Published:
Topic: Demonstration of computer simulation usage for analysis of neutron scattering data.
Evaluating scattering data of the micro and nano scale by computer simulations with a focus on hydrogen storage materials
Published:
Topic: Development of methods to analyze in situ Small Angle Neutron Scattering (SANS) data using computer simulation.
Sassena - tool for computation of scattering pattern from MD simulation
Published:
Topic: Demonstration of Sassena as a tool to calculate scattering patterns from MD simulations
Small Angle Neutron Scattering data driven simulation of chemical diffusion of hydrogen in metal hydrides
Published:
Topic: Analysis of nanoscale hydrogen diffusion thorugh complementary use of in situ Small Angle Neutron Scattering (SANS) data and computer simulations.
Calculation of the detector signal in an in situ SANS measurement from the simulation of metal hydrides as hydrogen storage materials
Published:
Topic: Method for calculating neutron count rate from continuum simulations
Investigation of a hydrogen storage process using in situ SANS measurements and simulations
Published:
Topic: Nanoscopic bubble formation while unloading hydrogen from complex metal hydride.
In situ simulation of a hydrogen storage material on the nanometer level driven by SANS measurements to explain the performance at engineering scale
Published:
Topic: Nanoscopic bubble formation during hydrogen storage found through SANS data and simulation
Novel method for studying hydrogen storage process in the nanometer length scale using count rate of neutrons scattered at a small angle and probabilistic structure generation
Published:
Topic: Novel method developed for studying powder based materials
Nanometer-scale analysis of hydrogen storage in complex hydrides using small angle neutron scattering and simulations
Published:
Topic: Analysis of hydrogen diffusion in nanoscale and its imapact of storage performance in the engineering length scale.
Continuum simulation of hydrogen storage with complex hydride at nanometer length scale using Small Angle Neutron Scattering (SANS) measurements to estimate volumetry measurement at engineering length scale
Published:
Topic: Combination of in situ SANS and continuum simulation to analysize hydrogen diffusion in nanoscale and its imapact of storage performance in the engineering length scale.
Nanoscopic Bubble Formation during Hydrogen Desorption: Insight from Simulations and Neutron Scattering at the Nanometer Scale and its Impact on Hydrogen Storage Performance
Published:
Topic: Nanoscopic bubble formation hindering hydrogen storage performance.
An ontology for Photon and Neutron Experimental Techniques (PaNET)
Published:
Topic: Ontology for Photon and Neutron Experimental Technique (PaNET).
Nanoscopic bubble formation during desorption from hydrogen storage material: Insights from Small Angle Neutron Scattering and computer simulations
Published:
Topic: Analysis of hydrogen storage using Small Angle Neutron Scattering and computer simulations complementarily
An ontology for Photon and Neutron Experimental Techniques (PaNET)
Published:
Topic: Ontology for Photon and Neutron Experimental Technique (PaNET).
Workflow for creating a reproducible research article using showyourwork
Published:
Topic: Reproducible research
teaching
Multiscale Modelling
MSc. course, Technical University Munich, Mechanical Engineering, 2022
I taught the tutorial sessions of the course ’Multiscale Modelling’ during the summer semester 2022. The course was offered by Prof. Phaedon-Stelios Koutsourelakis from the department of Data-driven Materials Modeling in the Techinal University of Munich (TUM).