Molecular dynamics simulation of liquid trimethylphosphine

Abstract

Structure and dynamics of water confined in silica nanopores J. Chem. Phys. 135, 174709 (2011) Dispersion interactions in room-temperature ionic liquids: Results from a non-empirical density functional J. Chem. Phys. 135, 154505 (2011) The proton momentum distribution in strongly H-bonded phases of water: A critical test of electrostatic models J. Chem. Phys. 135, 144502 (2011) Novel numerical method for calculating the pressure tensor in spherical coordinates for molecular systems J. Chem. Phys. 135, 094106 (2011) Soret motion in non-ionic binary molecular mixtures J. Chem. Phys. 135, 054102 (2011) Additional information on J. Chem. Phys. Structural and dynamical properties of liquid trimethylphosphine (TMP), (CH 3 ) 3 P, as a function of temperature is investigated by molecular dynamics (MD) simulations. The force field used in the MD simulations, which has been proposed from molecular mechanics and quantum chemistry calculations, is able to reproduce the experimental density of liquid TMP at room temperature. Equilibrium structure is investigated by the usual radial distribution function, g(r), and also in the reciprocal space by the static structure factor, S(k). On the basis of center of mass distances, liquid TMP behaves like a simple liquid of almost spherical particles, but orientational correlation due to dipole-dipole interactions is revealed at short-range distances. Single particle and collective dynamics are investigated by several time correlation functions. At high temperatures, diffusion and reorientation occur at the same time range as relaxation of the liquid structure. Decoupling of these dynamic properties starts below ca. 220 K, when rattling dynamics of a given TMP molecules due to the cage effect of neighbouring molecules becomes important.

Starving Free Solvents: Toward Immiscible Binary Liquid Electrolytes for Li‐Metal Full Cells

“…These results indicate that most of the solvent molecules exist in the highly coordinated states along with the engagement of FSI − in the solvation sheath, as observed in the Raman spectra (Figure 2a). The solvation structure was further investigated by calculating the structure factor [S(k)] [32] of the electrolytes (Figure 2b and the Experimental Section). The first and second peaks of the concentrated electrolyte couples in the S(k) were more sharpened and amplified, indicating the ordered arrangement of constituent molecules.…”