DOI: 10.5061/dryad.8sf7m0cv6
title: Data from: Molecular dynamics simulation of the interaction between palmitic acid and high pressure CO2

description: 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.
description: # 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 1. Title of Dataset: Molecular dynamics
 simulation of the interaction between palmitic acid and high pressure CO2
 2. 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 1. 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.
 2. Links to other publicly accessible locations of the data: None 3.
 Links/relationships to ancillary data sets: None 4. Was data derived from
 another source? No A. If yes, list source(s): NA 5. 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.opju**This
 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.opju**This
 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.opju**This 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.opju**This 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.opju**This 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.opju**This 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.opju**This 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.opju**This 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.opju**This 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