Αποτελέσματα Αναζήτησης
The gaseous anhydrous CaCl 2 molecule is optimized with many initial configurations and all converged into the final CaCl 2 structure as shown in Fig. 3a. The structure of CaCl 2 is linear with the...
15 Απρ 2008 · Car–Parrinello molecular dynamics (CPMD) simulations are used to investigate the structural properties of 1 and 2 molal (m) CaCl 2 aqueous solutions and, in particular, the radial distribution functions, coordination numbers, and dipole moments of water molecules in the first solvation shell.
Abstract: The solvation structures and ion dynamics of CaCl2 aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials.
18 Ιουλ 2023 · We found multiple solvation structures around the Ca$^{2+}$ ion, including fully hydrated single Ca$^{2+}$ ion, Ca-Cl contact ion pair, and Ca-2Cl bridged ion pair, could coexist. The ion-pairing condition plays an important role in the translational and orientational distribution of water molecules in the solvation shell.
28 Απρ 2022 · We report a structure analysis of aqueous calcium chloride solutions as a function of concentration at 298 ± 0.5 K by X-ray scattering. The radial distribution functions (RDFs) and theoretical partial radial distribution functions for O–O, Ca–O, Cl–O, Ca–Cl atom pairs are obtained from precise diffraction data processing.
CaCl2 is Hydrophilite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 50°.
18 Ιουλ 2023 · We found multiple solvation structures around the Ca$^{2+}$ ion, including fully hydrated single Ca$^{2+}$ ion, Ca-Cl contact ion pair, and Ca-2Cl bridged ion pair, could coexist. The ion-pairing condition plays an important role in the translational and orientational distribution of water molecules in the solvation shell.
