Abstract
Transport properties of TlCl and TlBr in molten state have been calculated by means of equilibrium molecular dynamics simulation (EMD). The potential function employed is partially ionic which consists of the Coulomb interaction, core repulsion and van der Walls attraction. Results are presented as a function of temperature.
Keywords
Molecular dynamics
Halide
Thallium
Ionic bonding
Thermodynamics
Function (biology)
Thermodynamic equilibrium
Coulomb
Chemistry
Chemical physics
Materials science
Ion
Physics
Computational chemistry
Inorganic chemistry
Quantum mechanics
Subject Areas
Optical properties and cooling technologies in crystalline materials
·Atomic and Molecular Physics, and Optics ·Physical Sciences
Thermodynamic and Structural Properties of Metals and Alloys
·Mechanical Engineering ·Physical Sciences
Molten salt chemistry and electrochemical processes
·Fluid Flow and Transfer Processes ·Physical Sciences