Molecular dynamics, thermal behavior

The ab initio model potential for Age was used in molecular dynamics (MD) simulation of the thermal behavior of different isomers of Age in our studies The advantages of using such kind of potential in MD simulation studies are related to the reliability of the quantitative predictions obtained, due to the use of an accurate model potential at the electron correlation level and to the extended length of the simulation time (comparing with other ab initio MD approaches) during which a good statistics is collected. 

Recently, an interesting study of the molecular dynamics calculation of the wavevector dependence of the viscosity and the thermal conductivity of a Lennard-Jones fluid was reported [202]. The transport properties were found to decrease rapidly as the value of the wavevector k was increased from zero, and they were nearly zero when kxs is larger than 5. However, we are not aware of any mode coupling theory calculation of this interesting behavior. In fact, most of the theoretical expressions exist, but the numerical calculation is formidable. 

The coefficient of thermal volume expansion was found to increase with temperature, in general agreement with experiment. This behavior, which to our knowledge has not been demonstrated by earlier molecular dynamics studies, shall be treated in greater detail elsewhere [49]. 

Molecular dynamics has been successful in revealing preferred adsorption sites within microporous materials diffusion paths in microporous materials and on single crystals, e.g., Refs. calculation of sticking coefficients of small adsorbates, e.g., Ref etc. It is in the calculation of dynamics though, such as sticking coefficients and diffusion paths, where the real merit of MD lies. It works well when there is no large activation barrier compared to the thermal energy, i.e., a fluid-like behavior. The small reachable scales have limited direct comparison of MD simulation results with data from most-far-from-equilibrium systems. 

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