Computational investigation of thermal gas separation for CO2 capture.

Gallis, Michail A. ; Bryan, Charles R. ; Brady, Patrick Vane ; Torczynski, John Robert ; Brooks, Carlton, F.

关键词: BINARY MIXTURES;    CARBON DIOXIDE;    SEPARATION PROCESSES;    MOLECULAR MODELS;    NITROGEN;    COMPUTERIZED SIMULATION;    MATERIALS RECOVERY Gas separation membranes.;    Models;    Molecular.;    Molecular structure-Mathematical models.;    Gas dynamics-Mathematical models.;   

DOI  :  10.2172/972886
RP-ID  :  SAND2009-5705
PID  :  OSTI ID: 972886
Others  :  TRN: US201006%%395

学科分类：环境科学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

This report summarizes the work completed under the Laboratory Directed Research and Development (LDRD) project 09-1351, 'Computational Investigation of Thermal Gas Separation for CO{sub 2} Capture'. Thermal gas separation for a binary mixture of carbon dioxide and nitrogen is investigated using the Direct Simulation Monte Carlo (DSMC) method of molecular gas dynamics. Molecular models for nitrogen and carbon dioxide are developed, implemented, compared to theoretical results, and compared to several experimental thermophysical properties. The molecular models include three translational modes, two fully excited rotational modes, and vibrational modes, whose degree of excitation depends on the temperature. Nitrogen has one vibrational mode, and carbon dioxide has four vibrational modes (two of which are degenerate). These models are used to perform a parameter study for mixtures of carbon dioxide and nitrogen confined between parallel walls over realistic ranges of gas temperatures and nominal concentrations of carbon dioxide. The degree of thermal separation predicted by DSMC is slightly higher than experimental values and is sensitive to the details of the molecular models.