This work is a simulation model with the LAMMPS calculation code of an electrode based on alkali metal oxides (lithium, sodium and potassium) using the Lennard Jones potential. For a multiplicity of 8*8*8, we studied ...This work is a simulation model with the LAMMPS calculation code of an electrode based on alkali metal oxides (lithium, sodium and potassium) using the Lennard Jones potential. For a multiplicity of 8*8*8, we studied a gap-free model using molecular dynamics. Physical quantities such as volume and pressure of the Na-O and Li-O systems exhibit similar behaviors around the thermodynamic ensembles NPT and NVE. However, for the Na2O system, at a minimum temperature value, we observe a range of total energy values;in contrast, for the Li2O system, a minimum energy corresponds to a range of temperatures. Finally, for physicochemical properties, we studied the diffusion coefficient and activation energy of lithium and potassium oxides around their melting temperatures. The order of magnitude of the diffusion coefficients is given by the relation Dli-O >DNa-O for the multiplicity 8*8*8, while for the activation energy, the order is well reversed EaNa-O > EaLi-O.展开更多
A new equation of state is proposed to correlate the osmotic pressure data for aqueous lysozyme solutions with (NH 4) 2SO 4, (NH 4) 2C 2O 4 and (NH 4) 2HPO 4 at ionic strengths of 13.5 mol/kg and pH 4, 7 or...A new equation of state is proposed to correlate the osmotic pressure data for aqueous lysozyme solutions with (NH 4) 2SO 4, (NH 4) 2C 2O 4 and (NH 4) 2HPO 4 at ionic strengths of 13.5 mol/kg and pH 4, 7 or 8 with only one adjustable parameter instead of the classical Derjaguin Landau Verwey Overbeek (DLVO) theory. The Carnahan Starling equation represents the contribution of the hard sphere repulsion to the osmotic pressure. The attractive dispersion interaction is represented by the Lennard Jones potential expressed by the equation of Cotterman et al. based on perturbation theory. The double layer repulsion interaction is represented by Yukawa potential expressed by the equation of state of Duh and Mier Y Teran based on mean spherical approximation. The total average relative deviation of the correlation of the osmotic pressure data is 1.68%.展开更多
文摘This work is a simulation model with the LAMMPS calculation code of an electrode based on alkali metal oxides (lithium, sodium and potassium) using the Lennard Jones potential. For a multiplicity of 8*8*8, we studied a gap-free model using molecular dynamics. Physical quantities such as volume and pressure of the Na-O and Li-O systems exhibit similar behaviors around the thermodynamic ensembles NPT and NVE. However, for the Na2O system, at a minimum temperature value, we observe a range of total energy values;in contrast, for the Li2O system, a minimum energy corresponds to a range of temperatures. Finally, for physicochemical properties, we studied the diffusion coefficient and activation energy of lithium and potassium oxides around their melting temperatures. The order of magnitude of the diffusion coefficients is given by the relation Dli-O >DNa-O for the multiplicity 8*8*8, while for the activation energy, the order is well reversed EaNa-O > EaLi-O.
基金the National Natural Science Foundationof China(No. 2 9736 170 )
文摘A new equation of state is proposed to correlate the osmotic pressure data for aqueous lysozyme solutions with (NH 4) 2SO 4, (NH 4) 2C 2O 4 and (NH 4) 2HPO 4 at ionic strengths of 13.5 mol/kg and pH 4, 7 or 8 with only one adjustable parameter instead of the classical Derjaguin Landau Verwey Overbeek (DLVO) theory. The Carnahan Starling equation represents the contribution of the hard sphere repulsion to the osmotic pressure. The attractive dispersion interaction is represented by the Lennard Jones potential expressed by the equation of Cotterman et al. based on perturbation theory. The double layer repulsion interaction is represented by Yukawa potential expressed by the equation of state of Duh and Mier Y Teran based on mean spherical approximation. The total average relative deviation of the correlation of the osmotic pressure data is 1.68%.
