Ethanol Blending to Improve Reverse Micelle Dispersity in Supercritical CO2: A Molecular Dynamics Study

2021 ◽  
Author(s):  
Yiling Nan ◽  
Wenhui Li ◽  
Mingshan Zhang ◽  
Zhehui Jin
Keyword(s):  
Molecular Dynamics ◽  
Reverse Micelle ◽  
Supercritical Co2

Molecular dynamics study of di-CF4 based reverse micelles in supercritical CO2

2016 ◽  
Vol 18 (42) ◽  
pp. 29156-29163 ◽  
Author(s):  
Bing Liu ◽  
Xinpeng Tang ◽  
Wenjing Fang ◽  
Xiaoqi Li ◽  
Jun Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Reverse Micelles ◽  
Supercritical Co2 ◽  
Aggregation Behavior ◽  
The Self ◽  
Dynamics Simulations ◽  
Self Aggregation

Molecular dynamics simulations are performed to investigate the self-aggregation behavior of di-CF4 based reverse micelles in supercritical CO2, and stable and spherical reverse micelles are formed.

Effects of cosolvent on dissolution behaviors of PVAc in supercritical CO2: A molecular dynamics study

2019 ◽  
Vol 206 ◽  
pp. 22-30 ◽  
Author(s):  
Houjian Gong ◽  
Hao Zhang ◽  
Long Xu ◽  
Yajun Li ◽  
Mingzhe Dong
Keyword(s):  
Molecular Dynamics ◽  
Supercritical Co2

scholarly journals Optical Diagnostics of Supercritical CO2 and CO2-Ethanol Mixture in the Widom Delta

Molecules ◽  
2020 ◽  
Vol 25 (22) ◽  
pp. 5424
Author(s):  
Evgenii Mareev ◽  
Timur Semenov ◽  
Alexander Lazarev ◽  
Nikita Minaev ◽  
Alexander Sviridov ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Optical Properties ◽  
Supercritical Co2 ◽  
Cluster Formation ◽  
Mie Scattering ◽  
Density Fluctuations ◽  
Optical Measurements ◽  
Dynamics Simulation ◽  
Ethanol Mixture ◽  
Wide Range

The supercritical CO2 (scCO2) is widely used as solvent and transport media in different technologies. The technological aspects of scCO2 fluid applications strongly depend on spatial–temporal fluctuations of its thermodynamic parameters. The region of these parameters’ maximal fluctuations on the p-T (pressure-temperature) diagram is called Widom delta. It has significant practical and fundamental interest. We offer an approach that combines optical measurements and molecular dynamics simulation in a wide range of pressures and temperatures. We studied the microstructure of supercritical CO2 fluid and its binary mixture with ethanol in a wide range of temperatures and pressures using molecular dynamics (MD) simulation. MD is used to retrieve a set of optical characteristics such as Raman spectra, refractive indexes and molecular refraction and was verified by appropriate experimental measurements. We demonstrated that in the Widom delta the monotonic dependence of the optical properties on the CO2 density is violated. It is caused by the rapid increase of density fluctuations and medium-sized (20–30 molecules) cluster formation. We identified the correlation between cluster parameters and optical properties of the media; in particular, it is established that the clusters in the Widom delta acts as a seed for clustering in molecular jets. MD demonstrates that the cluster formation is stronger in the supercritical CO2-ethanol mixture, where the extended binary clusters are formed; that is, the nonlinear refractive index significantly increased. The influence of the supercritical state in the cell on the formation of supersonic cluster jets is studied using the Mie scattering technique.

scholarly journals Mechanism of asphaltene aggregation induced by supercritical CO2: insights from molecular dynamics simulation

RSC Advances ◽  
2017 ◽  
Vol 7 (80) ◽  
pp. 50786-50793 ◽  
Author(s):  
Bing Liu ◽  
Jiawei Li ◽  
Chao Qi ◽  
Xiaoqi Li ◽  
Tingyi Mai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Supercritical Co2 ◽  
Selective Extraction ◽  
Dynamics Simulation ◽  
Aggregation Process

Asphaltene was found first separated and then associated in aggregation process due to the selective extraction.

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