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Molecular Simulation of Water Cluster Collisions with Silica at Varying Surface Temperatures

This study presents a molecular dynamics simulation of water clusters (H2O) colliding with a silica surface. Utilizing an NVE ensemble over 17 ps, we analyzed the kinetic energy distribution in the Z direction for different collision energies at a surface temperature of 150K. The simulation comprises 2600 atoms with a molecular mass of 54,140.84 g/mole. We explore the mass gain observed after a single collision and the corresponding total kinetic energies for varying surface temperatures, enhancing our understanding of water-silica interactions.

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Molecular Simulation of Water Cluster Collisions with Silica at Varying Surface Temperatures

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  1. water cluster- silica collision • Water cluster, 104 H2O • Simulation time, 17ps • NVE simulations O1560Si1040 2600 atoms Molecular mass 54140.84 g/mole

  2. Different surface temperatures(10eV collision energy)- Z direction kinetic energies

  3. Different surface temperatures(10eV collision energy)- Total kinetic energies

  4. Different collision energies (150K surface temperature) Z direction kinetic energies

  5. Different collision energies (150K surface temperature)Total kinetic energies

  6. Mass gain after one collision

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