Is there a common orientational order for the liquid phase of tetrahedral molecules?
The title question is addressed with molecular dynamics simulations for a broad set of molecules: methane (CH4), neopentane (C(CH3)4), carbon tetrafluoride (CF4), carbon tetrachloride (CCl4), silicon tetrachloride (SiCl4), vanadium tetrachloride (VCl4), tin tetrachloride (SnCl4), carbon tetrabromide (CBr4), and tin tetraiodide (SnI4). In all cases the sequence of most populated relative orientations, for increasing distances, is found to be identical: The closest distances correspond to face-to-face followed by a dominant role of edge-to-face, while for larger distances the main configuration is edge-to-edge. The corner-to-face configuration plays an almost negligible role. The range of orientational order is also similar, with remnants of orientational correlation discernible up to the fourth solvation shell. The equivalence does not only hold in the qualitative terms just stated but is also quantitative to a large extent once the center-center distance is properly scaled.
Rey
Rossend
R
Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord B4-B5, Barcelona 08034, Spain. rosendo.rey@upc.edu