Molecular Dynamics Study of the Role of Water in the Carbon Dioxide Intercalation in Chloride Ions Bearing Hydrotalcite

2018 ◽  
Vol 122 (17) ◽  
pp. 9507-9514 ◽  
Author(s):  
Zeinab Naderi Khorshidi ◽  
Mohammad Khalkhali ◽  
Hao Zhang ◽  
Phillip Choi
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Chloride Ions

Carbon dioxide induced bubble formation in a CH4–CO2–H2O ternary system: a molecular dynamics simulation study

2016 ◽  
Vol 18 (5) ◽  
pp. 3746-3754 ◽  
Author(s):  
K. S. Sujith ◽  
C. N. Ramachandran
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ternary System ◽  
Simulation Study ◽  
Bubble Formation ◽  
Dynamics Simulation ◽  
System A ◽  
Dynamics Simulations

The role of carbon dioxide in the formation of gas bubbles in a CH4–CO2–H2O ternary system is studied using molecular dynamics simulations.

scholarly journals Role of Cations in the Methane/Carbon Dioxide Partitioning in Nano- and Mesopores of Illite Using Constant Reservoir Composition Molecular Dynamics Simulation

2020 ◽  
Vol 124 (4) ◽  
pp. 2490-2500 ◽  
Author(s):  
Narasimhan Loganathan ◽  
A. Ozgur Yazaydin ◽  
Geoffrey M. Bowers ◽  
Brice F. Ngouana-Wakou ◽  
Andrey G. Kalinichev ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Methane Carbon

Reaction mechanisms of aqueous monoethanolamine with carbon dioxide: a combined quantum chemical and molecular dynamics study

2015 ◽  
Vol 17 (2) ◽  
pp. 831-839 ◽  
Author(s):  
Gyeong S. Hwang ◽  
Haley M. Stowe ◽  
Eunsu Paek ◽  
Dhivya Manogaran
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Reaction Mechanisms ◽  
Quantum Chemical ◽  
Critical Role ◽  
Regeneration Processes

This study highlights the critical role of H2O molecules, particularly their availability and arrangement around zwitterionic intermediates, in the progression of competing CO2 capture and MEA regeneration processes.

scholarly journals Role of Carbon Dioxide on the Corrosion of Carbon Steel Reinforcing Bar in Simulating Concrete Electrolyte

2020 ◽  
Vol 17 (1) ◽  
pp. 0093
Author(s):  
Abdulkareem M.A. AL-Sammarraie
Keyword(s):  
Carbon Dioxide ◽  
Carbon Steel ◽  
Weight Percent ◽  
Chloride Ions ◽  
General Corrosion ◽  
Cyclic Polarization ◽  
Reinforcing Bar ◽  
Atomic Force ◽  
Concrete Solution

The main factors that make it possible to get the corrosion of reinforcing steel in concrete are chloride ions and the absorption of carbon dioxide from the environment, and each of them works with a mechanism which destroys the stable immunity of rebar in the concrete. In this work the effect of carbon dioxide content in the artificial concrete solution on the corrosion behavior of carbon steel reinforcing bar (CSRB) was studied, potentiostatically using CO2 stream gas at 6 level of concentrations;  0.03 to 2.0  weight percent, and the effect of rising electrolyte temperature was also followed  in the range 20 to 50ᴼ C. Tafel plots and cyclic polarization procedures were obeyed to investigate the corrosion parameters and pitting susceptibility respectively. The change in the microstructure and morphology of the CSRB after polarization in the simulate concrete solution was studied using optical and atomic force microscopes. The results show that the corrosion rate of the CSRB in artificial concrete greatly increases with the existence of CO2 gas and highly depends on its concentration in the range 0.03 to 2.0% .No sign for pitting corrosion is recorded at all CO2 concentrations and the general corrosion is the main problem in the conditions under consideration.  

scholarly journals Selectivity of nitrate and chloride ions in microporous carbons: the role of anisotropic hydration and applied potentials

Nanoscale ◽  
2020 ◽  
Vol 12 (39) ◽  
pp. 20292-20299
Author(s):  
Fikret Aydin ◽  
Maira R. Cerón ◽  
Steven A. Hawks ◽  
Diego I. Oyarzun ◽  
Cheng Zhan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chloride Ions ◽  
Complex Interplay ◽  
Microporous Carbons ◽  
Specific Ion Effects ◽  
Hydration Structure ◽  
Ion Effects ◽  
Dynamics Simulations

Molecular dynamics simulations show that the selectivity of nitrate over chloride in microporous carbons is determined by a complex interplay between voltage, confinement, and specific ion effects-including ion shape and local hydration structure.

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