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Model for predicting phase splitting behavior of carbon dioxide alcohol amine absorbent

A carbon dioxide, absorbent technology, applied in chemical process analysis/design, separation methods, dispersed particle separation, etc., can solve problems such as high viscosity, unclear phase transition mechanism, and large volume of rich phase.

Pending Publication Date: 2022-05-06
SICHUAN UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

The phase change absorbent is homogeneous before the reaction, and is divided into CO after the reaction. 2 For lean phase and carbon dioxide-rich phase, only need to analyze the carbon dioxide-rich phase can achieve the purpose of analysis and regeneration, and can achieve the purpose of saving energy consumption for regeneration. However, there are various problems in the phase-change absorbents currently studied in the laboratory. If the viscosity is high, CO 2 The volume of the rich phase is too large, etc.
At present, researchers have been committed to screening and developing better phase transition systems, but because the phase transition mechanism is still unclear, there has been no fast and effective screening method

Method used

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  • Model for predicting phase splitting behavior of carbon dioxide alcohol amine absorbent
  • Model for predicting phase splitting behavior of carbon dioxide alcohol amine absorbent
  • Model for predicting phase splitting behavior of carbon dioxide alcohol amine absorbent

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Embodiment 1

[0014] Embodiment 1: According to claim 1, the solvent and ion to be predicted are optimized using quantum chemical software, and the electrostatic potential analysis software is used to analyze the electrostatic potential of the optimized ion and solvent, and the electrostatic potential descriptor is extracted , bringing the electrostatic potential descriptor into the obtained model, the LogP of the anion and cation in the solvent can be known, and the result of the anion is as follows figure 1 , the cation results as figure 2 , Substituting the calculated anion and cation LogP into image 3 , by whether the point falls into the two-phase region or the single-phase region, it is predicted whether the phase transition of this alcoholamine-solvent combination will occur.

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Abstract

The invention discloses a model for predicting the phase splitting behavior of a carbon dioxide alcohol amine absorbent. According to the model, based on a quantitative structure-activity research method of quantum chemistry calculation, a regression equation for predicting the LogP of anions and cations is fitted, distribution coefficients of the anions and cations serve as key prediction parameters, a two-dimensional coordinate axis is established, a split-phase prediction line is made, and a two-phase region and a single-phase region of a predicted absorbent system are obtained. The model is high in prediction accuracy and wide in application range, can effectively predict most of carbon dioxide alcohol amine absorption systems reported in literatures, can be used for judging whether a newly developed phase change absorbent has a phase change behavior or not, and is favorable for guiding further development work of the phase change absorbent.

Description

technical field [0001] The invention belongs to the field of new chemical engineering and environmental protection, and in particular relates to a model for predicting the phase separation behavior of carbon dioxide alcohol amine absorbents. Background technique [0002] Global warming poses severe challenges to the future sustainable development of human beings and the stability of the earth's ecosystem. The main reason is that human beings burn a large amount of fossil fuels and emit excessive CO in social production activities. 2 . reduce CO 2 Emissions and reduction of atmospheric CO 2 Concentration is the two main pathways to address global warming. CO 2 Capture, utilization and storage (CCUS) is considered to be the current CO 2 The most promising technical approach to reducing emissions. Alcohol amine solutions have CO 2 Due to its fast absorption rate and easy regeneration, it is widely used in post-combustion CO 2 Capture (PCC) studies. The phase change ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/10G16C10/00B01D53/18B01D53/14
CPCG16C20/10G16C10/00B01D53/18B01D53/1487
Inventor 唐思扬赵晓萌梁斌岳海荣刘长军钟山
Owner SICHUAN UNIV