Molecular dynamics investigations of liquid–vapor interaction and adsorption of formaldehyde, oxocarbons, and water in graphitic slit pores

2014 ◽  
Vol 16 (29) ◽  
pp. 15289-15298 ◽  
Author(s):  
Pei-Hsing Huang ◽  
Shang-Chao Hung ◽  
Ming-Yueh Huang
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Carbon Monoxide ◽  
Fundamental Interaction ◽  
Adsorption Study ◽  
Vapor Adsorption ◽  
Adsorption Behaviors ◽  
Slit Pores ◽  
The Ideal ◽  
Liquid Vapor

We report a multi-component liquid–vapor adsorption study that allowed us to predict the ideal adsorption conditions and to explore the fundamental interaction and adsorption behaviors for formaldehyde, carbon dioxide, carbon monoxide, and water mixtures in GR slit pores.

scholarly journals Effect of Selected Components on Combustion of Methane

2021 ◽  
Vol 71 (2) ◽  
pp. 61-68
Author(s):  
Chríbik Andrej ◽  
Minárik Matej ◽  
Polóni Marián
Keyword(s):  
Carbon Dioxide ◽  
Carbon Monoxide ◽  
Combustion Engine ◽  
Operating Parameters ◽  
Economic Parameters ◽  
The Ideal

Abstract Article discusses the effect of various gases on the combustion of methane in LGW 702 combustion engine intended for use in cogeneration unit. The measured results were evaluated for internal, performance and economic parameters of the combustion engine the ideal operating parameters can be set. The aim of the study was to assess the effect of combustible carbon monoxide and carbon dioxide and nitrogen on the parameters.

scholarly journals The Interaction of the 2D MoP2 and NbP2 Surfaces with Carbon Dioxide and Carbon Monoxide and Changes in Their Optical Properties

Crystals ◽  
2021 ◽  
Vol 12 (1) ◽  
pp. 45
Author(s):  
Osiris Salas ◽  
Eric Garcés ◽  
Luis Fernando Magana
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Carbon Monoxide ◽  
Optical Properties ◽  
First Principles ◽  
Atmospheric Pressure ◽  
2D Materials ◽  
Co Adsorption ◽  
Ultraviolet Region ◽  
Ultraviolet Range

Using first-principles molecular dynamics (FPMD) simulations at atmospheric pressure and 300 K, we investigated the adsorption of the molecules CO and CO2 on each of the surfaces of the 2D materials MoP2 and NbP2. We found that both surfaces adsorbed the carbon monoxide molecule but not the carbon dioxide. The adsorption energy on the MoP2 surface was −0.9398 eV, and on the NbP2 surface, −0.9017 eV. Furthermore, we obtained substantial changes in the optical properties of each 2D material after the CO adsorption. For the two materials, the optical absorption shows significant changes in the ultraviolet region. Furthermore, the two surfaces present essential changes in the ultraviolet range in the case of reflectivity.

scholarly journals Unveiling Carbon Dioxide and Ethanol Diffusion in Carbonated Water-Ethanol Mixtures by Molecular Dynamics Simulations

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1711
Author(s):  
Mohamed Ahmed Khaireh ◽  
Marie Angot ◽  
Clara Cilindre ◽  
Gérard Liger-Belair ◽  
David A. Bonhommeau
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Hydrodynamic Radius ◽  
Md Simulations ◽  
Molecular Models ◽  
Experimental Values ◽  
Carbon Dioxide Co2 ◽  
Dynamics Simulations ◽  
Apparent Disagreement

The diffusion of carbon dioxide (CO2) and ethanol (EtOH) is a fundamental transport process behind the formation and growth of CO2 bubbles in sparkling beverages and the release of organoleptic compounds at the liquid free surface. In the present study, CO2 and EtOH diffusion coefficients are computed from molecular dynamics (MD) simulations and compared with experimental values derived from the Stokes-Einstein (SE) relation on the basis of viscometry experiments and hydrodynamic radii deduced from former nuclear magnetic resonance (NMR) measurements. These diffusion coefficients steadily increase with temperature and decrease as the concentration of ethanol rises. The agreement between theory and experiment is suitable for CO2. Theoretical EtOH diffusion coefficients tend to overestimate slightly experimental values, although the agreement can be improved by changing the hydrodynamic radius used to evaluate experimental diffusion coefficients. This apparent disagreement should not rely on limitations of the MD simulations nor on the approximations made to evaluate theoretical diffusion coefficients. Improvement of the molecular models, as well as additional NMR measurements on sparkling beverages at several temperatures and ethanol concentrations, would help solve this issue.

Sign in / Sign up

Export Citation Format

Share Document