Ren, Shisong; Liu, Xueyan; Erkens, Sandra; Lin, Peng; Gao, Yangming published the artcile< Multi-component analysis, molecular model construction, and thermodynamics performance prediction on various rejuvenators of aged bitumen>, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is methyl palmitate tetradecane hexadecahydro pyrene octadecane aged bitumen viscosity.
The mol. dynamics (MD) simulation method is proved as an efficient tool to explore the intermol. interaction between rejuvenators and aged bitumen, but the simple “”single-mol.”” model of rejuvenator would bring the inaccuracy to simulation outputs due to a huge difference with its realistic multi-component chrematistic. This study aims to in-depth analyze the chem. components of four commonly-used rejuvenators with the Gas chromatog.-mass spectrometry (GC-MS) method, and propose their multi-component mol. models for the first time. Further, MD simulations are performed on the multi-component models of various rejuvenators to anticipate and compare their at.-level properties. The GC-MS results reveal that the chem. components of petroleum-based rejuvenators are more complicated than the bio-oil (BO). The alkane, naphthenic, and aromatic mols. are the main constituents of engine-oil (EO), naphthenic-oil (NO), and aromatic-oil (AO) rejuvenators. The exptl. d. results validate the reliability of these multi-component mol. models of four rejuvenators. From the MD simulations outputs, there is a significant difference in the energetic indexes, cohesive energy d. (CED), solubility parameter æ? volumetric parameters, dynamic behaviors, structural indicators, expansion coefficient (ä¼?and å°?, and isobaric heat capacity (Cp) between the multi-component models of four rejuvenators. However, the multi-component mol. model of aromatic-oil based on the GC-MS method is not accurate because the polycyclic aromatic mols. with heavy-weight are not detected and considered. This study detects the difference in chem. components and thermodn. properties between four rejuvenators and proposes their more realistic multi-component mol. models for further MD simulations on the rejuvenation of aged bitumen.
Journal of Molecular Liquids published new progress about Activation energy. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics