Materials Studio simulation for the adsorption properties of CO2 molecules at the surface

Pro Research Analysisby

Searched over 200M research papers

Analyzed relevant papers

Materials Studio Simulation for CO2 Adsorption Properties on Various Surfaces

Introduction to CO2 Adsorption and Materials Studio

The adsorption of CO2 on different surfaces is a critical area of research, especially for applications in carbon capture and sequestration. Materials Studio, a comprehensive modeling and simulation software, is widely used to study these adsorption properties at the molecular level. This article synthesizes findings from multiple studies that have utilized Materials Studio to investigate CO2 adsorption on various surfaces, including sodium silicate, potassium silicate, ceria, quartz nanopores, and coal molecules.

CO2 Adsorption on Sodium and Potassium Silicate Surfaces

Pressure-Dependent Adsorption Behavior

Research has shown that the adsorption of CO2 on the (100) surfaces of sodium silicate and potassium silicate is highly dependent on pressure. The relationship between CO2 adsorption and pressure is nonlinear, with sodium silicate exhibiting a higher adsorption tendency compared to potassium silicate . This insight is crucial for optimizing the CO2-hardened sand process used in manufacturing molds and cores.

CO2 Adsorption on Ceria (CeO2) Surfaces

Structural and Electronic Influences

First principles simulations have been employed to study CO2 adsorption on the ceria (CeO2) (111) surface. The stability and adsorption configurations are significantly influenced by the presence of oxygen vacancies. Bent CO2 configurations near surface oxygen vacancies are identified as the most stable, indicating that the electronic structure and surface defects play a crucial role in CO2 adsorption .

CO2 Adsorption in Quartz Nanopores

Competitive Adsorption with CH4

Using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations, studies have shown that CO2 exhibits a strong preference for adsorption in quartz nanopores compared to CH4. This preference is due to the strong interactions between CO2 molecules and the hydrophilic groups on the pore surface. The degree of surface hydroxylation significantly affects the adsorption selectivity of CO2 over CH4 .

CO2 Adsorption on Coal Molecules

Thermodynamic Properties and Environmental Conditions

Materials Studio and Monte Carlo simulations have been used to investigate the thermodynamic properties of CO2 adsorption on coal molecules. The studies reveal that CO2 has a higher adsorption capacity than CH4 under various temperature, pressure, and moisture conditions. The adsorption capacity is positively correlated with pressure and negatively correlated with temperature and moisture content .

Surface Functionalization and CO2 Adsorption

Enhancing Adsorption through Surface Modification

Surface functionalization has been shown to significantly enhance CO2 adsorption. Functional groups such as nitrogen, phosphorus, sulfur, and oxygen on graphite surfaces improve CO2 capture performance, especially at low pressures. Phosphorus-doped surfaces, in particular, exhibit high CO2 uptake due to their strong electron-donating capacity and high adsorption energies .

Conclusion

Materials Studio simulations provide valuable insights into the adsorption properties of CO2 on various surfaces. The studies reviewed highlight the importance of pressure, surface defects, competitive adsorption, and surface functionalization in enhancing CO2 capture. These findings are essential for developing optimized materials and processes for effective carbon capture and sequestration.

Sources and full results

Most relevant research papers on this topic

Molecular simulation studies of CO2 adsorption by carbon model compounds for carbon capture and sequestration applications.

Oxygen-containing surface functionalities can enhance CO2 adsorption by carbon model compounds, but water vapor always preferentially adsorbs over CO2 at conditions relevant to carbon capture applications.

Highly Cited

2013·

224citations

·Yangyang Liu et al.

Environmental science & technology·

DOI

CO2 adsorption on the pristine and reduced CeO2 (111) surface: Geometries and vibrational spectra by first principles simulations.

First principles simulations reveal that CO2 adsorption on the ceria (CeO2) (111) surface is stable and charge transfer is influenced by oxygen vacancy concentration, with bent CO2 configurations being the most probable stable configurations.

2021·

18citations

·N. Baumann et al.

The Journal of chemical physics·

DOI

Adsorption properties of CH4 and CO2 in quartz nanopores studied by molecular simulation

This study reveals that CO2 preferentially adsorbs to the nanopore surface compared to CH4 in binary mixed systems, with competitive adsorption occurring at certain temperature ranges (313-353) with increasing pressure.

2016·

50citations

·H. Sun et al.

RSC Advances·

DOI

Molecular Simulation of Thermodynamic Properties of CH4/CO2 Adsorption by Coal Molecules at Different Temperatures and Moisture Contents under Variable Pressure Conditions

At low temperatures, high pressures, and moisture content 1%, CO2 sequestration, stripping, and control are more favorable for CO2 sequestration, stripping of CH4, and CH4 diffusion and desorption.

2023·

8citations

·Tinggui Jia et al.

ACS Omega·

DOI

Advanced interpretation of CO2 adsorption thermodynamics onto porous solids by statistical physics formalism

CO2 adsorption onto activated carbons, such as Aquacarb 207EA, Organosorb-10, and Organosorb-10AA, is primarily affected by micropore volume, with chemical properties playing a secondary role.

2021·

42citations

·Sarra Wjihi et al.

Chemical Engineering Journal·

DOI

Influence of surface modification on selective CO2 adsorption: A technical review on mechanisms and methods

Surface modification can enhance selective CO2 adsorption on solid sorbents, potentially reducing costs and advancing climate change mitigation.

Systematic ReviewHighly Cited

2020·

306citations

·B. Petrovic et al.

Microporous and Mesoporous Materials·

DOI

The synergistic effects of surface functional groups and pore sizes on CO2 adsorption by GCMC and DFT simulations

Surface functional groups and pore sizes significantly enhance CO2 adsorption on functionalized graphite surfaces, with P-doped surfaces showing the most prominent influence on uptake.

Highly Cited

2021·

97citations

·Hongyu Chen et al.

Chemical Engineering Journal·

DOI

Adsorption of organic molecules on carbon surfaces: Experimental data and molecular dynamics simulation considering multiple protonation states.

This study developed a genetic algorithm and molecular dynamics simulations to accurately predict adsorption behavior of organic molecules on carbon surfaces, aiding in optimizing adsorption-based processes in various fields.

2021·

19citations

·R. Wagner et al.

Journal of colloid and interface science·

DOI

Systematic development of predictive molecular models of high surface area activated carbons for adsorption applications

This study developed a molecular model of high surface area activated carbons for adsorption applications, demonstrating its accuracy and robustness in predicting single component adsorption of CO2, methane, and other relevant components under various conditions.

Highly Cited

2013·

92citations

·E. D. Biase et al.

Carbon·

DOI

Adsorption of N2, CH4, CO and CO2 gases in single walled carbon nanotubes: A combined experimental and Monte Carlo molecular simulation study

SWCNTs show adsorption capacity for N2, CH4, CO, and CO2 gases, with a similar order to H2 adsorption, at 298 K and pressure range from 0.01 to 2.0 MPa.

Highly Cited

2010·

146citations

·George P. Lithoxoos et al.

Journal of Supercritical Fluids·

DOI

Try another search

mars terraforming

learning organization

Review paper on total quality management in construction projects

review article on the synthesis of 1,2,3-triazole using green solvents

Tax Planning individual

Recent research has suggested that polygenic risk scores (PRS) may have a role in identifying indivi