Theoretical simulation of CO<sub>2</sub> capture in organic cage impregnated with polyoxometalates

Gao, Jie; Li, Wenliang; Zhang, Jingping

doi:10.1002/jcc.24721

Cited by 7 publications

(5 citation statements)

References 46 publications

(66 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Conventional technologies (such as ammonia scrubbing, solvent absorption) to remove these gases have certain disadvantages such as, high energy cost, corrosion, solvent loss, degradation, and byproducts production . The development of new materials, ionic liquids, and modification of industrial processes are an ongoing effort by researchers to efficiently capture these gases . Our ability to model these sorption processes using a first principles approach can have significant impact in speeding up the discovery process.…”

Section: Introductionmentioning

confidence: 99%

Performance of density functionals for modeling vapor liquid equilibria of CO₂ and SO₂

et al. 2017

View full text Add to dashboard Cite

Vapor liquid equilibria (VLE) and condensed phase properties of carbon dioxide and sulfur dioxide are calculated using first principles Monte Carlo (FPMC) simulations to assess the performance of several density functionals, notably PBE-D3, BLYP-D3, PBE0-D3, M062X-D3, and rVV10. GGA functionals were used to compute complete vapor liquid coexistence curves (VLCCs) to estimate critical properties, while the hybrid and nonlocal van der Waals functionals were used only for computing density at a single state point due to the high computational cost. Our results show that the BLYP-D3 functional performs well in predicting VLE properties for both molecules when compared with other functionals. In the liquid phase, pair correlation functions reveal that there is not a significant difference in the location of the peak for the first solvation shell while the peak heights are different for different functionals. Overall, the BLYP-D3 functional is a good choice for modeling VLE of acidic gases with significant environmental implications such as CO and SO . © 2017 Wiley Periodicals, Inc.

show abstract

Section: Introductionmentioning

confidence: 99%

Performance of density functionals for modeling vapor liquid equilibria of CO₂ and SO₂

et al. 2017

View full text Add to dashboard Cite

show abstract

“…This way is commonly used for calculations of single component and multiple component systems. Many scholars in different fields have adopted GCMC in their research, for example, in References 31–33, they all used the GCMC simulation method and have shown good effects. Based on the present study, GCMC simulation method is used in this article.…”

Section: Parameter Setting and Calculationmentioning

confidence: 99%

Experimental and simulation study of the interaction characteristics of nano‐MgO and smoke in the fire of a ship engine room

Wang

et al. 2021

Fire and Materials

View full text Add to dashboard Cite

The engine room of ships with poor ventilation has high concentrations of accumulated smoke during the fires. In some ways, the existing forced ventilation and water mist fire extinguishing can aggravate the occurrence of back-burning and flame strengthening. In this article, a novel way to control smoke is proposed. Based on nano-MgO particles, the adsorption mechanism of MgO at different temperatures (300-500 K) was simulated and analyzed using the Monte Carlo method. And the macroscopic adsorption effects of smoke at different angles (30 , 80 , and 110 ) of nano-MgO vertical spray were studied in a closed confined space of 1.5 Â 1.5 Â 1 m 3 , where the diesel oil was used as a fire source. The results show that the nano-MgO have a good dissipation effect on the fire smoke through the analysis of the temperature, smoke concentration and adsorption amount in the confined space, which can effectively reduce the smoke concentration and improve the visibility in the space. The adsorption effect of nano-MgO is the best when the spray angle is 30 , the adsorption effect of nano-MgO is the largest when the pressure is 300 KPa and the temperature is 300 K. Besides, the adsorption of nano-MgO and carbon smoke particles changed from single-layer to multilayer adsorption in the process of interaction. The research results provide a theoretical basis for the application of nano-MgO particles in smoke control of the fire in the ship engine room.

show abstract

“…For this reason, several computational groups have attached their attention to the dynamic properties of POMs f, − and, more specifically, to understanding their collective behavior. − , For instance, Wipff and co-workers analyzed three Keggin POMs with different overall charges, [PW 12 O 40 ] 3– , [SiW 12 O 40 ] 4– , and [AlW 12 O 40 ] 5– (PW 12 , SiW 12 , and AlW 12 , respectively, for short), by means of MD simulations. They determined that the formation of agglomerates in a water medium increases in the order SiW 12 < PW 12 < AlW 12 .…”

Section: Introductionmentioning

confidence: 99%

How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V₁₈O₄₂]^q− (q = 3, 5, 7, 11, and 13)

et al. 2019

View full text Add to dashboard Cite

A series of stable reduction–oxidation states of the cagelike [I@VIV x VV 18–x O42]5–x polyoxovanadate (POV) with x = 8, 10, 12, 16, and 18 were studied with density functional theory and molecular dynamics to gain insight into the structural and electron distribution characteristics of these metal–oxo clusters and to analyze the charge/redox-dependent assemblage processes in water and acetonitrile (MeCN) solutions. The calculations show that the interplay between the POV redox state (molecular charge) and the solvent polarity, countercation size, and hydrophilicity (or hydrophobicity) controls the POV agglomeration phenomena, which substantially differ between aqueous and MeCN media. In MeCN, agglomeration is more pronounced for intermediate-charged POVs, whereas in water, the lowest-charged POVs and organic countercations tend to agglomerate into a microphase. Tests made on wet MeCN show diminished agglomeration with respect to pure MeCN. Simulations with alkali countercations in water show that only the highest-charged POV can form agglomerates. The herein presented theoretical investigation aims to support experimental studies of POVs in the field of functional nanomaterials and surfaces, where controlled molecular deposition from the liquid phase onto solid substrates requires knowledge about the features of these metal–oxo clusters in discrete solutions.

show abstract

Theoretical simulation of CO₂ capture in organic cage impregnated with polyoxometalates

Cited by 7 publications

References 46 publications

Performance of density functionals for modeling vapor liquid equilibria of CO₂ and SO₂

Performance of density functionals for modeling vapor liquid equilibria of CO₂ and SO₂

Experimental and simulation study of the interaction characteristics of nano‐MgO and smoke in the fire of a ship engine room

How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V₁₈O₄₂]^q− (q = 3, 5, 7, 11, and 13)

Contact Info

Product

Resources

About

Theoretical simulation of CO2 capture in organic cage impregnated with polyoxometalates

Cited by 7 publications

References 46 publications

Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2

Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2

Experimental and simulation study of the interaction characteristics of nano‐MgO and smoke in the fire of a ship engine room

How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V18O42]q− (q = 3, 5, 7, 11, and 13)

Contact Info

Product

Resources

About

Theoretical simulation of CO₂ capture in organic cage impregnated with polyoxometalates

Performance of density functionals for modeling vapor liquid equilibria of CO₂ and SO₂

Performance of density functionals for modeling vapor liquid equilibria of CO₂ and SO₂

How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V₁₈O₄₂]^q− (q = 3, 5, 7, 11, and 13)