A Monte Carlo simulation of liquid water was carried out in order to study the influence of an external magnetic field on the internal energy and heat capacity of pure water. Analysis of the structure of water was made by calculating the radial distribution function of water molecules. A multipeak function of the magnetic effect versus magnetic flux density was found. A significant change in the internal energy and heat capacity occurred at a magnetic flux density of about 0.2 T. In particular, when the magnetic flux density increases, the second peak of the water–water radial distribution function increases markedly. This has been demonstrated by calculations for both 64- and 125-molecule systems.

Coarse-grained (CG) molecular dynamics simulations are widely used to predict morphological structures and interpret mechanisms of mesoscopic behavior between the scope of traditional experiments and all-atom simulations. However, most current...

The intercalation behaviour of cobalt underneath both epitaxial graphene monolayer and bilayer on 6H-SiC(0001) have been investigated by scanning tunneling microscopy (STM) and density functional theory (DFT). Upon deposition, cobalt atoms prefer to agglomerate into clusters on the epitaxial graphene. After annealing the sample to 850 °C, the intercalation of the adsorbed cobalt atoms into both monolayer and bilayer epitaxial graphene on SiC takes place, as observed by the atomically resolved STM images. Further studies based on DFT modeling and simulated STM images show that, resulting from the interplay between the intercalated cobalt atoms and the carbon layers sandwiching it, the most energetically favourable intercalation sites of cobalt atoms underneath monolayer and bilayer graphene differ. Furthermore, the results show energy barriers of 0.60 eV and 0.41 eV for cobalt penetration through mono-vacancy defects at monolayer and bilayer graphene.

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