摘要：Squalane has emerged as a desirable absorbent material for carbon capture, utilization, and storage solutions due to its tunable sorption properties, microscopic structures, and cost-effectiveness in response to the increasing demand. Moreover, a thorough understanding of the fundamental characteristics of hydrocarbons and dissolved gases involved in the Fischer鈥揟ropsch industrial synthesis processes is also essential for researching industrial purification and separation. However, these macromolecules may experience varying degrees of induced alterations in their structural rearrangement when absorbing absorbates, which impacts the performance indicators of squalane. This study examined the solubility characteristics of absorbents made from squalane and their interaction with gaseous CO2 molecules. The perturbed chain statistical associated fluid theory (PC鈥揝AFT) was employed to comprehensively evaluate the macroscopic thermodynamic experimental density and solubility data. Simultaneously, the Monte Carlo (MC) simulation approach was utilized to investigate the rearrangement and swelling features of the squalane chain induced by the presence of CO2 gas in a broad spectrum of temperature and pressure conditions. This work indicated that elevated temperatures increased flexibility in the molecular structure of squalane, leading to a more pronounced spatial dispersion, while higher pressures may lead to spatial homogeneity and enhanced capacity for carrying additional CO2 molecules. The examples and methodologies presented demonstrate the effectiveness of molecular simulations in comprehending absorption鈥揵ased phenomena at an atomistic and molecular level and offer essential guidance in forecasting the potential for separation, storage, or catalytic. 漏 2024 Elsevier B.V.

ISSN号：0167-7322

卷、期、页：卷410

发表日期：2024-09-15

影响因子：5.100000

期刊分区（SCI为中科院分区）：二区

收录情况：SCI（科学引文索引印刷版）,EI（工程索引）,SCIE（科学引文索引网络版）

发表期刊名称：Journal of Molecular Liquids

参与作者：杨焘,沈俊,康凯,许强辉

第一作者：朱晨阳

论文类型：期刊论文

论文概要：杨焘,沈俊,康凯,朱晨阳,许强辉，Configuration rearrangement of squalane induced by carbon dioxide dissolution: A molecular simulation study，Journal of Molecular Liquids，2024，卷410

论文题目：Configuration rearrangement of squalane induced by carbon dioxide dissolution: A molecular simulation study