Data from: Molecular dynamics simulation of the interaction between palmitic acid and high pressure CO2
Abstract
In this study, molecular dynamics simulation was used to explore the interaction characteristics of palmitic acid and CO2, and the effects of temperature and pressure on the solubility of palmitic acid in CO2 were investigated. In the range of 293K-353K and 5MPa-30MPa, the snapshot of palmitic acid distribution in CO2 shows that the molecular chain of palmitic acid in high-density CO2 system is more straight and more dispersed than that in low-density CO2 system. The radial distribution function further clearly shows that the solubility of palmitic acid in CO2 decreases with the increase of temperature and increases with the increase of pressure, which is consistent with the fatty acid solubility data reported in the literature and the setting rules of supercritical CO2 extraction process conditions. As the temperature decreases and the pressure increases, the interaction energy between palmitic acid and CO2 increases, which is conducive to overcoming the intermolecular force of palmitic acid and promoting dissolution. The solubility parameters of palmitic acid and CO2 can better reflect the trend of palmitic acid solubility changing with temperature and pressure, which can play a guiding role in the determination of process conditions and even the development of new processes.
README: Molecular dynamics simulation of the interaction between palmitic acid and high pressure CO2
This README file was generated on 2023-11-09 by Fei LI.
GENERAL INFORMATION
- Title of Dataset: Molecular dynamics simulation of the interaction between palmitic acid and high pressure CO2
- Author Information A. Name: Fei LI Institution: Shandong University Address: Jinan, P. R. CHINA Email: leeflying@yeah.net <br> B. Name: Fayu SUN Institution: Shandong University Address: Jinan, P. R. CHINA Email: sunfayu123@163.com <br> C. Name: Zirui LI Institution: Shandong University Address: Jinan, P. R. CHINA Email: 2043707953@qq.com <br> D. Name: Zihao ZHENG Institution: Shandong University Address: Jinan, P. R. CHINA Email: 786069996@qq.com <br> E. Name: Weiqiang WANG Institution: Shandong University Address: Jinan, P. R. CHINA Email: sduefascf@163.com
SHARING/ACCESS INFORMATION
- Links to publications that cite or use the data: LI, Fei et al. (2023). Molecular dynamics simulation of the interaction between palmitic acid and high pressure CO2.
- Links to other publicly accessible locations of the data: None
- Links/relationships to ancillary data sets: None
- Was data derived from another source? No A. If yes, list source(s): NA
- Recommended citation for this dataset: LI, Fei et al. (2023). Data from: Molecular dynamics simulation of the interaction between palmitic acid and high pressure CO2 [Dataset]. Dryad. https://doi.org/10.5061/dryad.8sf7m0cv6
DATA & FILE OVERVIEW
Data folder includes all the datasets of manuscript entitled “Molecular dynamics simulation of the interaction between palmitic acid and high pressure CO2”.
File List:
- README.md is a brief introduction to the dataset.
- Fig. 2. (a) Energy.opjuThis file includes energy fluctuation data from molecular dynamics simulations of a mixed system of 8 palmitic acid molecules and 1000 CO2 molecules under 293K and 10MPa conditions.
- Fig. 2. (b) Temperature.opjuThis file includes temperature fluctuation data from molecular dynamics simulations of a mixed system of 8 palmitic acid molecules and 1000 CO2 molecules under 293K and 10MPa conditions.
- Fig. 2. (c) Density.opjuThis file includes density fluctuation data from molecular dynamics simulations of a mixed system of 8 palmitic acid molecules and 1000 CO2 molecules under 293K and 10MPa conditions.
- Fig. 4. (a) 293K.opjuThis file includes RDF data between C atoms of palmitic acid under pressure conditions of 05MPa, 10MPa, 20MPa, and 30MPa at 293 K.
- Fig. 4. (b) 313K.opjuThis file includes RDF data between C atoms of palmitic acid under pressure conditions of 05MPa, 10MPa, 20MPa, and 30MPa at 313 K.
- Fig. 4. (c) 333K.opjuThis file includes RDF data between C atoms of palmitic acid under pressure conditions of 05MPa, 10MPa, 20MPa, and 30MPa at 333 K.
- Fig. 4. (d) 353K.opjuThis file includes RDF data between C atoms of palmitic acid under pressure conditions of 05MPa, 10MPa, 20MPa, and 30MPa at 353 K.
- Fig. 5. Interaction energy between palmitic acid and CO2.opju This file includes the interaction energy data between palmitic acid and CO2 under various temperature and pressure conditions.
- Fig. 6. Solubility parameters difference between palmitic acid and CO2.opjuThis file includes the solubility parameters difference between palmitic acid and CO2 between palmitic acid and CO2 under various temperature and pressure conditions.
- Fig. 7. solubility of canola oil in CO2.opjuThis file includes the solubility data of canola oil in CO2 under various temperature and pressure conditions.
Relationship between files, if important: None
Additional related data collected that was not included in the current data package: None
Are there multiple versions of the dataset? No
A. If yes, name of file(s) that was updated: NA
i. Why was the file updated? NA
ii. When was the file updated? NA