Reduction and optimization for combustion mechanism of dimethyl ether–air mixtures

2021 ◽  
Author(s):  
Yuxuan Li ◽  
Shichuan Su ◽  
Lei Wang ◽  
Jie Yin ◽  
Samuel Idiaba
Keyword(s):  
Dimethyl Ether ◽  
Combustion Mechanism

Computational modeling of high pressure combustion mechanism in scram accelerator

2000 ◽  
Vol 10 (PR11) ◽  
pp. Pr11-131-Pr11-141 ◽  
Author(s):  
J.-Y. Choi ◽  
B.-J. Lee ◽  
I.-S. Jeung
Keyword(s):  
High Pressure ◽  
Computational Modeling ◽  
Combustion Mechanism

Multi-Million Atoms Molecular Dynamics Study of Combustion Mechanism of Aluminum Nanoparticle

2008 ◽  
Author(s):  
Weiqiang Wang ◽  
Richard Clark ◽  
Aiichiro Nakano ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Combustion Mechanism

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

Efficient Production of Light Olefin Based on Methanol Dehydration: Simulation and Design Improvement

2020 ◽  
Vol 23 ◽  
Author(s):  
S. Majid Abdoli ◽  
Mahsa Kianinia
Keyword(s):  
Dimethyl Ether ◽  
Flow Reactor ◽  
New Technology ◽  
Plug Flow ◽  
Light Olefins ◽  
Efficient Production ◽  
Actual Process ◽  
Light Olefin ◽  
Aspen Hysys ◽  
Improved Design

Background: Ethylene, propylene, and butylene as light olefins are the most important intermediates in the petrochemical industry worldwide. Methanol to olefins (MTO) process is a new technology based on catalytic cracking to produce ethylene and propylene from methanol. Aims and Objective: This study aims to simulate the process of producing ethylene from methanol by using Aspen HYSYS software from the initial design to the improved design. Methods: Ethylene is produced in a two-step reaction. In an equilibrium reactor, the methanol is converted to dimethyl ether by an equilibrium reaction. The conversion of the produced dimethyl ether to ethylene is done in a conversion reactor. Changes have been made to improve the conditions and get closer to the actual process design done in the industry. The plug flow reactor has been replaced by the equilibrium reactor, and the distillation column was employed to separate the dimethyl ether produced from the reactor. Result and Conclusion: The effect of the various parameters on the ethylene production was investigated. Eventually, ethylene is

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