Molecular Dynamics Simulations
Molecular dynamics (MD) simulations are one of the methods of the computational science. One can study the structure and dynamics of the system in the computer by solving the equation of motion. Utilization of MD simulations has spread over many fields, s
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Molecular Dynamics Simulations
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8.1.1
Molecular Dynamics Simulations in Ionic Systems
Purpose and Goals of the Molecular Dynamics Simulations
Molecular dynamics (MD) simulations are one of the methods of the computational science. One can study the structure and dynamics of the system in the computer by solving the equation of motion. Utilization of MD simulations has spread over many fields, such as biophysics, drug designs, as well as fundamental research areas in chemistry and physics. Systems and materials covered include proteins, liquid crystals, colloidal systems, polymers, glass-forming liquids. The purpose of the simulation is not necessarily the faithful reproduction of the real system. Simulation is also used to examine the essential part of the dynamics © Springer International Publishing Switzerland 2017 J. Habasaki et al., Dynamics of Glassy, Crystalline and Liquid Ionic Conductors, Topics in Applied Physics 132, DOI 10.1007/978-3-319-42391-3_8
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8 Molecular Dynamics Simulations
and/or structures of the model, and such a simulation is not required to be fully realistic. Therefore, it is necessary to understand the possible limitations of the methods and judging them according to the purpose. As already mentioned, MD simulations can treat the dynamics, because the equation of motion is numerically solved. For other properties such as equilibrated structures, the results of MD simulations are compatible with those by the Monte Carlo (MC) method. Some of possible purposes, for which MD simulations are favorable or useful, are given as follows. 1. Simulation can be used to examine some commonly recognized as the essential parts of the dynamics and/or structures, such as the mechanism of ion diffusion and conductivity, the glass transition, the mixed alkali effects, the non-exponentiality and dynamical heterogeneity of the ion dynamics. 2. Simulations can be used for the prediction of the properties of systems not previously known by experiments. Simulations can provide properties not easily accessible by experiments such as the spatial information from wave number (q)-dependence of the intermediate scattering function. 3. Simulations can be used to examine systems under more extreme conditions including high pressures and high temperatures, which might be difficult to reach by experiments. 4. Sometimes, real experiments bring environmental pollution by the emission of heat, effusion of materials, and they might be hazardous. Simulations can examine the systems without environmental pollution or such danger. 5. Simulations can be used for screening various systems in the search for desired properties. In such cases, crude levels of the simulations are not necessarily a drawback, particularly if the time required is short. 6. Simulations can be used to treat changes of properties of systems when the structure, composition, mass, size, and/or other parameters, is modified. 7. Simulations can be used systematically to design new materials with improved performance in applications. 8. Of cou
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