The pyrolysis of 4,4,8,10-tetramethyl decalin and the influence of molecular structures on oil thermal cracking: A ReaxFF molecular dynamics simulation and DFT study

Chen, Haochen; Li, Meijun; Liu, Xiaoqiang; Han, Qiuya; Li, Wenke; Zhang, Siyuan

doi:10.1016/j.fuel.2024.130857

Cited by 3 publications

(1 citation statement)

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“…Research on the molecular structure and thermodynamic properties is essential for understanding the elution patterns and mechanisms of higher diamondoids. Molecular simulations have been preliminarily applied in petroleum geochemistry based on quantum chemistry and molecular dynamics. , Molecular simulation has been an important method for studying the mechanisms of petroleum migration and the interaction forces between oil and source rocks. − Unlike complex systems using molecular dynamics simulation to study organic matter adsorption capacity, − calculating the thermodynamic properties of diamondoids involves relatively simple objects but requires high precision. Therefore, this study chooses atomic-scale quantum mechanics calculations based on density functional theory (DFT). , Molecular simulation calculations can fulfill the requirement for analyzing the specific energy and chemical property differences among diamondoid isomers.…”

Section: Introductionmentioning

confidence: 99%

Identification of New Higher Diamondoids in Condensate, Their Elution Patterns, and Mechanisms: A Case Study from Well ZS1C, Tarim Basin

Wang,

Zhu,

Wang

et al. 2024

Energy Fuels

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The detection of higher diamondoids is often limited by issues such as their extremely low abundance in samples and the number of isomers (position, cis−trans, configuration stereoisomer). The highly symmetrical structure of diamondoid molecules reveals regular elution patterns among isomers, indicating possible detection of new compounds in higher diamondoids. 57 lower diamondoids and 37 higher diamondoids were detected in the Cambrian condensate from Well ZS1C in the Tarim Basin by gas chromatography−mass spectrometry (GC− MS) and GC−MS/MS. A retention index system (I) for diamondoids was established. Molecular simulation was employed to calculate the thermodynamic properties of diamondoids. A good linear correlation was found between the I of diamondoid homologues and the number of substituents. Lower diamondoids demonstrate a positive correlation, while higher diamondoids show a negative pattern; this phenomenon was possibly caused by differences in diamondoid molecule polarity. Molecular simulation was conducted to calculate the single-point energy, bond energy, and dipole moment of each diamondoids based on density functional theory (DFT). Theoretical calculations of thermodynamic parameters were consistent with experimental results, indicating possible identification of higher diamondoids by using this method. The combination of elution patterns and energy differences of higher diamondoids (1) enables the identification of ethyl-substituted higher diamondoids, a series of newly detected higher diamondoids, and (2) unravels the specific molecular structures of diamondoids' characteristic peak. Our research changed the reliance on standard sample internal standard methods to determine the molecular structures of new compounds; at the same time, new molecular thermodynamic theory parameters were provided to support the detection of higher diamondoids in condensate.

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