DFT and canonical ensemble investigations on the thermodynamic properties of Syngas and natural gas/Syngas mixtures

Neto, Abel F. G.; Marques, F. C.; Amador, Adriana T; Ferreira, Amanda; Neto, A. M. J. C.

doi:10.1016/j.renene.2018.06.091

Cited by 14 publications

(5 citation statements)

References 43 publications

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“…The binders were modeled using Nanotube Modeler software (http://www.jcrystal.com/products/wincnt/), and all binder geometry optimization calculations were performed using Gaussian 09W software [63] . Structure optimizations and adsorption energy calculations were performed using the Density Functional Theory (DFT) method [ 64 , 65 ], using the B3LYP method in combination with 6-31G basis sets which presented reliable results, with computationally more expensive methods [ 66 , 67 ].…”

Section: Methodsmentioning

confidence: 99%

Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics

Lobato

Arouche

Nero

et al. 2023

Journal of Molecular Structure

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Section: Methodsmentioning

confidence: 99%

Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics

Lobato

Arouche

Nero

et al. 2023

Journal of Molecular Structure

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“…Different components and key parameters are examined. In this context, numerical simulation represents today an important tool for the prevision effects in use of syngas [91,92].…”

Section: Combined Cycle Gasmentioning

confidence: 99%

A General Overview of Combined Cycle Gas Turbine Plants

Talah¹,

Bentarzi

2023

AJSS

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The Combined Cycle Gas Turbines (CCGT) has encountered a large diffusion over the last decades. Different researchers have focused on performance evaluation of CCGT through mathematical modeling techniques. Hence, there are some important factors which should be respected while modeling the CCGT. These factors include type of different components of the CCGT system, their configuration, the modeling methods, and the purpose of the modeling, the type and structure of the control system and the simulation objectives. Hence, a brief overview about CCGT design and technologies, mathematical modeling, simulation tools and methods are presented in this paper.

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“…Simulation 4: The IGCC gasifier produces syngas, and after purification and desulfurization, the composition remains relatively stable (the operating process conditions are essentially unchanged, as shown in Table 2, Dry syngas composition) [33][34][35]. The inlet gas operates under a constant pressure mode with 2.5 MPa.…”

Section: Process Condition Modelingmentioning

confidence: 99%

Fuel calorific value control process analysis and research based on IGCC power plant

Ding,

Chen,

Tao

2023

IET Renewable Power Gen

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The stability of the equipment has been more and more important with the continuous development of IGCC (Integrated Gasification Combined Cycle) technology. The control of the calorific value of the fuel gas of the gas turbine is one of the most important factors for the stable operation of the gas turbine. There are many variables in the calorific value of IGCC fuels that will cause unstable fuel combustion conditions and low thermal efficiency. In terms of process equipment, process conditions, instrument control calculation, and logic adjustment, this paper studies the automatic adjustment system of the calorific value of syngas for IGCC gas turbine fuel. The calorific value of the syngas can be automatically adjusted under different working conditions of the gas turbine. It helps the stable combustion of the gas turbine to form a perfect, efficient, reliable calorific value control system.

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DFT and canonical ensemble investigations on the thermodynamic properties of Syngas and natural gas/Syngas mixtures

Cited by 14 publications

References 43 publications

Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics

Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics

A General Overview of Combined Cycle Gas Turbine Plants

Fuel calorific value control process analysis and research based on IGCC power plant

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