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Method for predicting hydrolysis rate of sulfur-containing organic compounds in atmosphere

A technology of hydrolysis rate and organic matter, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve problems that have not been reported before, and achieve the effects of wide application, simple calculation, and strong stability

Inactive Publication Date: 2016-04-06
KUNMING UNIV OF SCI & TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0005] At present, there is no report on the method for predicting the hydrolysis rate of sulfur-containing organic compounds in the atmosphere

Method used

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  • Method for predicting hydrolysis rate of sulfur-containing organic compounds in atmosphere
  • Method for predicting hydrolysis rate of sulfur-containing organic compounds in atmosphere
  • Method for predicting hydrolysis rate of sulfur-containing organic compounds in atmosphere

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0027] This embodiment relates to a predictive CS 2 in Fe 2 o 3 Method for the rate of hydrolysis over a catalyst

[0028] (1) Under the condition of 50°C, use the quantum chemical software (MaterialsStudio) to analyze the CS 2 and H 2 The molecular structure of O was optimized by calculating the CS 2 with H 2 The energy difference of O before and after the reaction on the surface of the catalyst gives the hydrolysis equilibrium coefficient at 50 °C = 24.174. By calculating the adsorption energy of gas molecules and water molecules on the catalyst surface, the adsorption equilibrium coefficient = 21.885.

[0029] (2) and apply the QSAR model to predict the concentration of CS at 20ppm 2 Hydrolysis rate at 50 °C.

[0030] The QSAR model is:

[0031]

[0032] Among them, r a for CS 2 in Fe 2 o 3 Hydrolysis rate on catalyst (mol / s), Pa is CS 2 Partial pressure = 20 (ppm), P H2O Partial pressure of water vapor = 5000 (ppm), P c and P d respectively H 2 S and an...

Embodiment 2

[0041] This example relates to a method for predicting the hydrolysis rate of COS on a CuO catalyst

[0042] (1) Under the condition of 70°C, use quantum chemical software (MaterialsStudio) to analyze COS and H 2 The molecular structure of O was optimized by calculating COS and H 2 The energy difference of O before and after the reaction on the catalyst surface gives the hydrolysis equilibrium coefficient at 70 °C = 17.657. By calculating the adsorption energy of gas molecules and water molecules on the catalyst surface, the adsorption equilibrium coefficient = 15.809.

[0043] (2) And apply the QSAR model to predict the hydrolysis rate of COS at a concentration of 200ppm at 70°C.

[0044] The QSAR model is:

[0045]

[0046] Among them, r a is the hydrolysis rate of COS on CuO catalyst (mol / s), Pa is the partial pressure of COS = 200 (ppm), P H2O Partial pressure of water vapor = 10000 (ppm), P c and P d respectively H 2 S and another hydrolysis product CO 2 The part...

Embodiment 3

[0055] This embodiment relates to a method for predicting CH 3 SH in CeO 2 Method for the rate of hydrolysis over a catalyst

[0056] (1) Under the condition of 80°C, use quantum chemical software (MaterialsStudio) to analyze CH 3 SH and H 2 The molecular structure of O was optimized by calculating the CH 3 SH and H 2 The energy difference of O before and after the reaction on the catalyst surface gives the hydrolysis equilibrium coefficient at 80°C = 8.221. By calculating the adsorption energy of gas molecules and water molecules on the catalyst surface, the adsorption equilibrium coefficient = 6.256.

[0057] (2) and apply the QSAR model to predict CH at a concentration of 100ppm 3 Hydrolysis rate of SH at 80 °C.

[0058] The QSAR model is:

[0059]

[0060] Among them, r a for CH 3 SH in CeO 2 Hydrolysis rate on catalyst (mol / s), Pa is CH 3 Partial pressure of SH = 100 (ppm), P H2O Partial pressure of water vapor = 8000 (ppm), P c and P d respectively H 2 ...

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Abstract

The invention discloses a method for predicting a hydrolysis rate of sulfur-containing organic compounds in the atmosphere, and belongs to the field of ecological risk assessment test strategies. A QSAR (Quantitative Structure Activity Relationship) model is constructed by adopting a partial least squares and a multiple linear regression, and the hydrolysis rate of the sulfur-containing organic compounds is obtained according to the QSAR model. The model of the invention is wide in application and has good practicability, stability and prediction effect. The hydrolysis rate of the sulfur-containing organic compounds in the atmosphere can be effectively and quickly predicted on the basis of obtaining a sulfur-containing organic molecular structure only by calculating a descriptor which represents a structural feature and applying the QSAR model. The prediction method has the characteristics of being convenient and fast, low in cost, and can provide important data support for the ecological risk assessment and management of the sulfur-containing organic compounds and is of great significance.

Description

technical field [0001] The invention relates to a method for predicting the hydrolysis rate of sulfur-containing organic matter in the atmosphere, and belongs to the technical field of quantitative structure-activity relationship for ecological risk assessment. Background technique [0002] Carbonyl sulfide (COS) and carbon disulfide (CS 2 ) widely exists in the atmospheric environment, and COS is the main sulfur-containing gas in the troposphere and bottom stratosphere, and their sources can be divided into natural sources and anthropogenic sources. COS and CS 2 Discharge into the atmosphere during industrial production and use will cause serious pollution and harm to the environment and the human body. In the atmosphere, CS 2 It can also be catalyzed and oxidized into COS. Trace amounts of COS and CS in industrial production 2 It has a poisonous effect on the catalyst, and its catalytic effect and service life are seriously affected. Since COS and CS 2 Hydrogen sulf...

Claims

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Application Information

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IPC IPC(8): G06F19/00
CPCG16Z99/00
Inventor 宁平宋辛汤立红李凯王驰孙鑫
Owner KUNMING UNIV OF SCI & TECH
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