6 results about "Partial charge" patented technology

The invention discloses a high-performance layered nitride thermoelectric material screening method and system. The method comprises the following steps: acquiring a series of crystal structures of initial layered nitride; carrying out magnetic test on the material by utilizing first principle calculation, and selecting a non-magnetic material; carrying out structure optimization on the non-magnetic material, carrying out static calculation and electron energy band structure calculation after calculation convergence, and selecting a material with a band gap range of 0.1-3 eV and high energy band structure degeneracy; calculating partial charge density of the material, and judging whether two-dimensional electron gas exists or not, namely, alternate occurrence of a conductive layer and an insulating layer; stability judgment: carrying out phonon spectrum and molecular dynamics simulation calculation on the material, and selecting the material with phonon spectrum without imaginary frequency and stable dynamics; the heat transport performance of the material is calculated, the lattice heat conductivity and Green Ehson parameters are obtained, and the material with high non-harmony is found; and finally, carrying out electric transport calculation to obtain the ZT value of the material.

This invention discloses a method and system for screening high-performance layered nitride thermoelectric materials, comprising: obtaining a series of crystal structures of initial layered nitrides; performing magnetic tests on the materials using first-principles calculations to select non-magnetic materials; optimizing the structure of non-magnetic materials, and after calculation convergence, performing static calculations and electronic band structure calculations to select materials with a band gap range of 0.1~3 eV and high band structure degeneracy; calculating the partial charge density of the materials to determine whether there is a two-dimensional electron gas, i.e., alternating conductive and insulating layers; determining stability by performing phonon spectrum and molecular dynamics simulations on the materials to select materials with no imaginary frequencies in the phonon spectrum and stable dynamics; calculating the thermal transport properties of the materials, obtaining the lattice thermal conductivity and Green'sson parameters, and searching for materials with strong anharmonicity; and finally performing electrical transport calculations to obtain the ZT value of the materials.

This invention discloses a Ga-Mn dual-doped pyrochlore-type La₂Zr₂O₇ low-temperature ceramic electrolyte and a fuel cell. The low-temperature ceramic electrolyte has a single-phase pyrochlore structure and the chemical formula La. 2‑ x Ga x Zr 2‑x Mn x O 7‑δ Where 0.2≤x≤0.6; Ga is Ga 3+ The form replaces part of the La bit, Mn with Mn 2+ / Mn 3+ / Mn 4+ By substituting some Zr sites, co-doping induces oxygen vacancy enrichment and modulates local charge distribution, thereby promoting oxide ion transport. The optimized composition of this invention, La... 1.6 Ga 0.4 Zr 1.6 Mn 0.4 O 7‑δ The ionic conductivity reaches 0.28 S·cm at 550 °C. ‑1 The activation energy was reduced to 0.678 eV; a single cell constructed using this electrolyte achieved 1171 mW·cm⁻¹ at 550 °C. ‑2 The peak power density is reduced to 0.37 Ω; the present invention realizes rapid oxide ion transport of La2Zr2O7-based electrolyte under medium and low temperature conditions, which can be used in high-performance solid oxide fuel cells.

An estimation device includes: an acquisition portion acquiring time-series data of a current and a voltage of an energy storage device; a calculation portion calculating time-series data of an amount of electricity or an SOC, based on the time-series data of the current and the voltage acquired by the acquisition portion; a generation portion generating a partial charge / discharge profile of the energy storage device, based on the time-series data of the current and the voltage acquired by the acquisition portion and the time-series data of the amount of electricity or the SOC calculated by the calculation portion; and an estimation portion estimating an overall discharge characteristic of the energy storage device, based on a parameter representing an internal state amount of the energy storage device, the parameter being adjusted in such a way that a profile of a predetermined section in the overall discharge characteristic of the energy storage device approaches the partial charge / discharge profile.

This estimation device is provided with: an acquisition unit that acquires time-series data of a current and a voltage of a power storage element; a calculation unit that calculates time-series data of an electric quantity or SOC on the basis of the time-series data of the current acquired by the acquisition unit; a generation unit that generates a partial charge / discharge graph of the power storage element on the basis of the time-series data of the current acquired by the acquisition unit and the time-series data of the amount of power or SOC calculated by the calculation unit; and an estimation unit that estimates the overall discharge characteristics of the power storage element on the basis of a parameter indicating the internal state quantity of the power storage element, the parameter being adjusted such that a graph of a prescribed section in the overall discharge characteristics of the power storage element approaches the partial charge / discharge graph.

To provide a method for selecting an electrolyte for a secondary battery which enables selection of an ionic liquid capable of improving the Coulombic efficiency of the secondary battery without going through any actual experiment.SOLUTION: A method for selecting an electrolyte for a secondary battery has: a calculation step of calculating a maximum value of a partial charge of a cation part of an ionic liquid by performing a first structural optimization calculation using either or both of methods (1a) and (1b) and then performing a second structural optimization calculation using a method (2); and a selection step of selecting an ionic liquid having the calculated maximum value of the partial charge of +0.040 or more. (1a) After assigning a charge to each atom by a charge equilibrium method, structural optimization calculation is performed using a classical molecular dynamics method. (1b) Structural optimization calculation and vibration calculation are performed using a density functional method. (2) Structural optimization calculation, vibration calculation, and energy calculation are performed using a molecular orbital method, and mulliken charges of constituent atoms of a locally stable structure are calculated.SELECTED DRAWING: None