Method for predicting interlayer spacing size mode of layered bimetal oxide through non-chemical experiment method

A bimetallic oxide and layered bimetallic technology, which is applied in chemical property prediction, neural learning methods, biological neural network models, etc., can solve problems such as long analysis period and complex analysis process, and achieve simple operation, simple method, low cost effect

Inactive Publication Date: 2021-11-26
上海真谱信息科技有限公司
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  • Application Information

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Problems solved by technology

At present, the interlayer spacing of LDHs compounds can be measured by X-ray diffractometer (XRD), but measuring the interlayer spacing of layered double metal oxides by X-ray diffractometer requires a long analysis period and the analysis process is complicated

Method used

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  • Method for predicting interlayer spacing size mode of layered bimetal oxide through non-chemical experiment method
  • Method for predicting interlayer spacing size mode of layered bimetal oxide through non-chemical experiment method
  • Method for predicting interlayer spacing size mode of layered bimetal oxide through non-chemical experiment method

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Experimental program
Comparison scheme
Effect test

Embodiment 1

[0043] Embodiment 1: With the intermediate data as an independent variable and the size pattern of the layer spacing as the target variable, an artificial neural network is used to establish a recognition model for 33 layered double metal oxide layer spacing size patterns, and the accuracy of the model is shown in Table 4 .

[0044] Table 4 Modeling results

[0045]

Embodiment 2

[0046]Example 2: The results of the leave-one-out method for the recognition model of the interlayer spacing size patterns of 33 layered double metal oxides are shown in Table 5. Leave-one-out cross-validation assumes that there are N samples, each sample is used as a test sample, and the other N-1 samples are used as training samples. In this way, N classifiers and N test results are obtained. The average of these N results is used to measure the performance of the model.

[0047] Table 5 Leave-one-out results

[0048]

Embodiment 3

[0049] Example 3: Prediction results of 4 new layered double metal oxide interlayer spacing sizes. Substitute the atomic parameters of the four layered double metal oxides into the combined conversion equation to obtain intermediate data of a new layered double metal oxide, and substitute the intermediate data into the artificial neural network model to predict four new layered double metal oxide layers Spacing size mode. The intermediate data and forecast results are shown in Table 6.

[0050] Table 6 Intermediate data of forecast samples

[0051] serial number n a

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Abstract

The invention aims to overcome the defects of a mode for detecting the interlayer spacing of the layered bimetal oxide by a chemical method, and provides a method for predicting the interlayer spacing mode of the layered bimetal oxide by a non-chemical experiment method which is low in cost, free of pollution, simple in test, simple, convenient and quick. The whole process comprises the following steps of: forming basic data by taking atomic parameters as independent variables and an interlayer spacing size mode as dependent variables; the atomic parameter data in the basic data are combined and converted, an obtained comprehensive variable, and the comprehensive variable and the interlayer spacing size mode form intermediate data; and based on the intermediate data, an artificial neural network algorithm is utilized to establish a quick recognition model of the interlayer spacing size mode of the layered bimetal oxide, and the model can predict a new interlayer spacing size mode of the layered bimetal oxide.

Description

technical field [0001] The invention relates to the technical field of inorganic material testing, in particular to a method for predicting the size mode of the interlayer spacing of layered double metal oxides by a non-chemical experiment method. Background technique [0002] Layered double hydroxides (Layered Double Hydroxides, LDHs) are typical anionic clays, also known as hydrotalcite-like compounds, which refer to a class of hydrotalcite layered crystal structures composed of two or more metal elements. of hydroxide. As a class of host-guest compounds with special structures and functions, LDHs have become the focus of attention in the field of inorganic functional materials in recent years. [0003] LDHs are a class of general formula M 2+ 1-x m 3+ x (OH) 2 (A n- ) n / x ∙ mH 2 Layered novel functional inorganic materials of O. in: [0004] (1) M 2+ , M 3+ represent the divalent and trivalent metal cations on the laminates, respectively [0005] (2) x = M i...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/30G06F17/11G06N3/06G06N3/08
CPCG16C20/30G06N3/061G06N3/08G06F17/11
Inventor 刘太行刘振昌刘太昂周晶晶周央吴治富朱峰刘婷婷朱鲁阳刘远
Owner 上海真谱信息科技有限公司
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