Three-Dimensional Modeling of Solar Thermochemical Splitting of CO2 in a CR5

2011 ◽  
Author(s):  
Ken S. Chen ◽  
Roy E. Hogan
Keyword(s):  
Chemical Reactions ◽  
Gas Injection ◽  
Three Dimensional ◽  
Generation Model ◽  
Three Dimensional Modeling ◽  
Neutral Gas ◽  
Solar Thermochemical ◽  
Multiple Species ◽  
Carbon Dioxide Co2 ◽  
Efficiency Effects

A three-dimensional (3-D) numerical model for simulating the process of solar thermochemical splitting of carbon dioxide (CO2) into carbon monoxide (CO) in a counter-rotating-ring receiver/reactor/recuperator or CR5 are developed in order to account for three-dimensional effects such as edge effect of side walls. The present 3-D model, which is based on our previous two-dimensional first-generation model, takes into account heat transfer, gas-phase flow, multiple-species transport in open channels and through pores of the porous reactant layer, and redox chemical reactions at the gas/solid interfaces. Sample computed results (e.g., temperature distribution, species concentration contours) are presented to illustrate model utility. The model is employed to examine the effects of rates of CO2 and argon neutral gas injection and the redox chemical reactions on thermochemical solar conversion efficiency. Effects of the CR5 width and argon neutral gas injection on O2 crossover are also explored.

Modeling Solar Thermochemical Splitting of CO2 Using Metal Oxide and a CR5

2010 ◽  
Author(s):  
Ken S. Chen ◽  
Roy E. Hogan
Keyword(s):  
Gas Phase ◽  
The Finite Element Method ◽  
Species Concentration ◽  
Neutral Gas ◽  
Solar Thermochemical ◽  
Multiple Species ◽  
Carbon Dioxide Co2 ◽  
Product Species ◽  
Account Heat

A two-dimensional, multi-physics computational model based on the finite-element method is developed for simulating the process of solar thermochemical splitting of carbon dioxide (CO2) using ferrites (Fe3O4/FeO) and a counter-rotating-ring receiver/recuperator or CR5, in which carbon monoxide (CO) is produced from gaseous CO2. The model takes into account heat transfer, gas-phase flow and multiple-species diffusion in open channels and through pores of the porous reactant layer, and redox chemical reactions at the gas/solid interfaces. Results (temperature distribution, velocity field, and species concentration contours) computed using the model in a case study are presented to illustrate model utility. The model is then employed to examine the effects of injection rates of CO2 and argon neutral gas, respectively, on CO production rate and the extent of the product-species crossover.

scholarly journals Three-dimensional modeling of gas injection into a closed liquid-filled tube region

2020 ◽  
Vol 1677 ◽  
pp. 012047
Author(s):  
M V Alekseev ◽  
V S Vozhakov ◽  
S I Lezhnin ◽  
N A Pribaturin
Keyword(s):  
Gas Injection ◽  
Three Dimensional ◽  
Three Dimensional Modeling ◽  
Dimensional Modeling

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

2018 ◽  
Author(s):  
Oscar A. Douglas-Gallardo ◽  
David A. Sáez ◽  
Stefan Vogt-Geisse ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Electronic Structure ◽  
Chemical Reactions ◽  
Density Functional ◽  
Correlation Energy ◽  
Electronic Energy ◽  
Basis Sets ◽  
Electronic Correlation ◽  
Correct Description ◽  
Carbon Dioxide Co2 ◽  
High Level

<div><div><div><p>Carboxylation reactions represent a very special class of chemical reactions that is characterized by the presence of a carbon dioxide (CO2) molecule as reactive species within its global chemical equation. These reactions work as fundamental gear to accomplish the CO2 fixation and thus to build up more complex molecules through different technological and biochemical processes. In this context, a correct description of the CO2 electronic structure turns out to be crucial to study the chemical and electronic properties associated with this kind of reactions. Here, a sys- tematic study of CO2 electronic structure and its contribution to different carboxylation reaction electronic energies has been carried out by means of several high-level ab-initio post-Hartree Fock (post-HF) and Density Functional Theory (DFT) calculations for a set of biochemistry and inorganic systems. We have found that for a correct description of the CO2 electronic correlation energy it is necessary to include post-CCSD(T) contributions (beyond the gold standard). These high-order excitations are required to properly describe the interactions of the four π-electrons as- sociated with the two degenerated π-molecular orbitals of the CO2 molecule. Likewise, our results show that in some reactions it is possible to obtain accurate reaction electronic energy values with computationally less demanding methods when the error in the electronic correlation energy com- pensates between reactants and products. Furthermore, the provided post-HF reference values allowed to validate different DFT exchange-correlation functionals combined with different basis sets for chemical reactions that are relevant in biochemical CO2 fixing enzymes.</p></div></div></div>

Dependence of the Deformation of 128×128 InSb Focal-plane Arrays on the Silicon Readout Integrated Circuit Thickness

2015 ◽  
Vol 9 (1) ◽  
pp. 170-174 ◽  
Author(s):  
Xiaoling Zhang ◽  
Qingduan Meng ◽  
Liwen Zhang
Keyword(s):  
Thermal Shock ◽  
Indium Antimonide ◽  
Integrated Circuit ◽  
Focal Plane ◽  
Three Dimensional ◽  
Fracture Probability ◽  
Focal Plane Arrays ◽  
Thermal Shock Test ◽  
Readout Integrated Circuit ◽  
Three Dimensional Modeling

The square checkerboard buckling deformation appearing in indium antimonide infrared focal-plane arrays (InSb IRFPAs) subjected to the thermal shock tests, results in the fracturing of the InSb chip, which restricts its final yield. In light of the proposed three-dimensional modeling, we proposed the method of thinning a silicon readout integrated circuit (ROIC) to level the uneven top surface of InSb IRFPAs. Simulation results show that when the silicon ROIC is thinned from 300 μm to 20 μm, the maximal displacement in the InSb IRFPAs linearly decreases from 7.115 μm to 0.670 μm in the upward direction, and also decreases linearly from 14.013 μm to 1.612 μm in the downward direction. Once the thickness of the silicon ROIC is less than 50 μm, the square checkerboard buckling deformation distribution presenting in the thicker InSb IRFPAs disappears, and the top surface of the InSb IRFPAs becomes flat. All these findings imply that the thickness of the silicon ROIC determines the degree of deformation in the InSb IRFPAs under a thermal shock test, that the method of thinning a silicon ROIC is suitable for decreasing the fracture probability of the InSb chip, and that this approach improves the reliability of InSb IRFPAs.

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