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Method for predicating adsorption rate of sulfur-containing compounds in atmosphere

An adsorption rate and compound technology, applied in measuring devices, instruments, scientific instruments, etc., can solve the problems that the adsorption rate of sulfur-containing compounds has not been reported, and achieve the goals of easy understanding and practical application, wide applicability, and fast adsorption rate Effect

Active Publication Date: 2016-05-04
KUNMING UNIV OF SCI & TECH
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  • Abstract
  • Description
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  • Application Information

AI Technical Summary

Problems solved by technology

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

Method used

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  • Method for predicating adsorption rate of sulfur-containing compounds in atmosphere
  • Method for predicating adsorption rate of sulfur-containing compounds in atmosphere
  • Method for predicating adsorption rate of sulfur-containing compounds in atmosphere

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0024] This example provides a prediction of the effect of activated carbon on CS 2 The adsorption rate method:

[0025] (1) Under the condition of 25°C, use quantum chemistry software (MaterialsStudio) to analyze CS 2 The molecular structure of the activated carbon was optimized, and calculated at 25 °C to CS 2 The heat of physical adsorption is 47.36kcal / mol and the gas molecule CS 2 The heat of chemical adsorption is 8.69kcal / mol;

[0026] (2) Applying the QSAR model to predict the effect of activated carbon on CS at a concentration of 15ppm 2 Adsorption rate logr at 25°C a :

[0027]

[0028] Among them, r a for CS 2 Adsorption rate on the surface of activated carbon (mol / s), T is the adsorption temperature = 25 (°C), P a is the partial pressure of sulfur-containing compounds = 15 (ppm), M is the gas molecule adsorption characteristic constant = 121.94;

[0029] The gas molecule adsorption characteristic constant is obtained by the following formula:

[0030] ...

Embodiment 2

[0034] This example provides prediction Al 2 o 3 The method for the adsorption rate of COS:

[0035] (1) Under the condition of 30°C, the molecular structure of COS was optimized with the quantum chemical software (MaterialsStudio), and the Al at 30°C was calculated 2 o 3 The physical adsorption heat of COS is 19.53kcal / mol and the chemical adsorption heat of gas molecule COS is 2.02kcal / mol;

[0036] (2) Application of QSAR model to predict Al 2 o 3 The adsorption rate logr of COS at a concentration of 30ppm at 30°C a :

[0037]

[0038] Among them, r a for COS in Al 2 o 3 Surface adsorption rate (mol / s), T is the adsorption temperature = 30 (°C), P a is the partial pressure of sulfur-containing compounds = 30 (ppm), M is the gas molecule adsorption characteristic constant = 39.79;

[0039] The gas molecule adsorption characteristic constant is obtained by the following formula:

[0040]

[0041] Among them, m is the physical adsorption equilibrium constant ...

Embodiment 3

[0044] This example provides predicted SiO 2 to H 2 S adsorption rate method:

[0045] (1) Under the condition of 40°C, use quantum chemistry software (MaterialsStudio) to analyze H 2 The molecular structure of S was optimized and calculated to obtain SiO at 40 °C 2 to H 2 The physical adsorption heat of S is 13.18kcal / mol and the gas molecule H 2 The chemical adsorption heat of S is 0.67kcal / mol;

[0046] (2) Application of QSAR model to predict SiO 2 For a concentration of 50ppm H 2 Adsorption rate logr of S at 40°C a :

[0047]

[0048] Among them, r a for H 2 S on SiO 2 Surface adsorption rate (mol / s), T is the adsorption temperature = 40 (°C), P a is the partial pressure of sulfur-containing compounds = 50 (ppm), M is the gas molecule adsorption characteristic constant = 19.55;

[0049] The gas molecule adsorption characteristic constant is obtained by the following formula:

[0050]

[0051] Among them, m is the physical adsorption equilibrium constant ...

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Abstract

The invention discloses a method for predicating the adsorption rate of sulfur-containing compounds in atmosphere, and belongs to the field of ecology risk evaluation test strategies. The method comprises the following steps: constructing a QSAR model through adopting a partial least squares technology, and obtaining the adsorption rate of sulfur-containing compounds according to the QSAR model. The model can be widely applied, and has good practicality, stability and predication result. The adsorption rate of the sulfur-containing compounds in atmosphere can be effectively and rapidly predicated only through calculating a descriptor for characterizing the characteristics of structures and applying the QSAR model on the basis of obtaining the molecular structures of the sulfur-containing compounds. The predication method has the characteristics of convenience, fastness and low cost, can provide support for ecology risk evaluation and management of the sulfur-containing compounds, and is very important.

Description

technical field [0001] The invention relates to a method for predicting the adsorption rate of sulfur-containing compounds in the atmosphere, and belongs to the field of ecological risk assessment test strategies. Specifically, based on the adsorption temperature and gas molecular characteristics, the adsorption rate of sulfur-containing compounds in the atmosphere is predicted by the QSAR model. Background technique [0002] Sulfur-containing compounds mainly come from industrial waste gas and fuel combustion, such as sulfuric acid industry, one-carbon chemical industry, coal combustion, etc. In industry, these sulfur-containing compounds will not only cause corrosion to equipment, but also affect the production of chemical products and reduce the purity of products; in the atmospheric environment, the release of sulfur-containing compounds will produce a pungent and unpleasant smell. Animals and plants can cause serious effects, such as irritation of the respiratory syste...

Claims

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Application Information

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IPC IPC(8): G01N33/00
CPCG01N33/00
Inventor 汤立红宋辛李凯宁平王驰孙鑫
Owner KUNMING UNIV OF SCI & TECH
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