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Stability of Small Palladium Clusters in Water: Insights from Molecular Dynamics Simulations

Authors: Alok Ranjan, Prof. Parag Arvind Despande

Journal: Journal of Chemical Physics (2026)
Status: In Preparation / Under Review

Abstract:

Small palladium clusters (Pd₃, Pd₄, Pd₅) exhibit remarkable stability in aqueous environments, a phenomenon crucial for understanding catalysis and nanomaterial chemistry. This work presents comprehensive molecular dynamics simulations of isolated and aggregating Pd clusters in five solvent environments. Using enhanced sampling techniques and custom force fields, we analyze solvation shell structure, cluster-cluster interactions, and aggregation dynamics. Our results reveal that water’s hydrogen bonding network plays a central role in cluster stabilization through specific coordination modes. Organic solvents show different aggregation pathways, suggesting opportunities for solvent-directed cluster assembly. The findings have implications for rational design of catalytic materials and industrial processes.

Keywords: Palladium Clusters, Molecular Dynamics, Solvation, Nanoclusters, Force Field Development, Catalysis, Aggregation.

Methods:

  • Molecular Dynamics Simulation (GROMACS, LAMMPS)

  • Force Field Development

  • Trajectory Analysis (MDAnalysis)

  • Solvation Shell Analysis

  • Graph Connectivity Methods

Research Themes:

  • Computational Molecular Engineering

Related Projects:

  • Cluster-Size Distribution Analysis for Metal Nanoclusters

  • Force Field Development for Small Palladium Clusters

  • Solvation Effects on Pd Cluster Stability

Citation:

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@article{Ranjan2026,
  title={Stability of Small Palladium Clusters in Water: Insights from Molecular Dynamics Simulations},
  author={Ranjan, A. and Despande, P. A.},
  journal={Journal of Chemical Physics},
  year={2026}
}

Links:

Strategies for Rational Design and Applications of Transition Metal Clusters

Authors: Swayam Prabha Misra, Alok Ranjan, Raghav Shrimali, Parag A. Deshpande

Journal: Chemical Physics Reviews (2024)
Status: Published

Abstract:

Transition metal clusters have garnered considerable attention as fascinating nanoscale entities with unique properties that transcend the behavior of isolated atoms and bulk materials. This comprehensive review presents the latest advancements in transition metal cluster research, including diverse synthesis strategies for controlled cluster synthesis, structural characterization using X-ray and spectroscopic methods, and density functional theory analysis of structure–property relationships. The review covers electronic, optical, and catalytic properties with emphasis on stability and size control, providing a holistic overview to serve as a valuable resource for researchers and technologists in this field.

Keywords: Transition Metal Clusters, Nanomaterials, Cluster Synthesis, Density Functional Theory, Catalysis, Nanoparticles, Structure-Property Relationships, Spectroscopy, Transmission Electron Microscopy, Catalytic Applications.

Methods:

  • Density Functional Theory (DFT)

  • X-ray Spectroscopy

  • Transmission Electron Microscopy (TEM)

  • Scanning Tunneling Microscopy (STM)

  • Structural Characterization

  • Theoretical Analysis

Research Themes:

  • Computational Molecular Engineering

Related Projects:

  • Cluster-Size Distribution Analysis for Metal Nanoclusters

  • Force Field Development for Small Palladium Clusters

Citation:

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@article{Misra2024,
  title={Strategies for Rational Design and Applications of Transition Metal Clusters},
  author={Misra, S. P. and Ranjan, A. and Shrimali, R. and Deshpande, P. A.},
  journal={Chemical Physics Reviews},
  volume={5},
  number={031309},
  year={2024},
  doi={10.1063/5.0204606}
}

Links:

All Publications

  • Strategies for Rational Design and Applications of Transition Metal Clusters (2024) — Chemical Physics Reviews — [Published]

  • Stability of Small Palladium Clusters in Water: Insights from Molecular Dynamics Simulations (2026) — Journal of Chemical Physics — [In Preparation / Under Review]

Preprints & Conference Presentations

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I am committed to open science practices:

  • ✓ Code published on GitHub
  • ✓ Data availability upon request
  • ✓ Preprints available
  • ✓ Reproducible research

I believe scientific knowledge should be accessible and reproducible.

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