当前位置：
X-MOL 学术
›
J. Am. Oil Chem. Soc.
›
论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Oleogelation: Triacontane crystals and hydrocarbon chain twisting. Theory and Monte Carlo simulations
The Journal of the American Oil Chemists’ Society ( IF 2 ) Pub Date : 2024-02-02 , DOI: 10.1002/aocs.12821 Joseph Cooney 1, 2 , Silvana Martini 2 , Fernanda Peyronel 3 , David Pink 3, 4
The Journal of the American Oil Chemists’ Society ( IF 2 ) Pub Date : 2024-02-02 , DOI: 10.1002/aocs.12821 Joseph Cooney 1, 2 , Silvana Martini 2 , Fernanda Peyronel 3 , David Pink 3, 4
Affiliation
The molecular structure of a crystalline monolayer of hydrocarbon chains was modeled and studied via computer simulation using the Metropolis Monte Carlo algorithm at a temperature T = 300 K. The only interactions in this system occur through Lennard-Jones dispersion forces and short-range atom-atom repulsion. The intent was to establish whether the chains were either rigidly extended or twisted via the thermal formation of gauche bonds and apply the results to understand observations made on two possible oleogelators: triacontane and stearic acid. Specifically, we aimed to understand if their observed crystalline monolayer thicknesses are due to gauche-bond-shortened hydrocarbon chains oriented perpendicular to the monolayer surface, or to fully extended rigid chains oriented at a tilt angle with respect to the surface. The results showed that crystals of hydrocarbon chains did not include significant gauche bonds, so that all molecules were rigidly extended, thus explaining the experimental data previously reported. Accordingly, TC and SA dimer molecules are packed in crystalline multilayers with tilt angles in relation to the methyl group plane.
更新日期：2024-02-02
京公网安备 11010802027423号