![]() ![]() The tertiary carbon and the three adjacent carbon atoms formed a regular tetrahedral rigid-like group at 373 K. The α, β, and γ carbon atoms adjacent to the tertiary carbon in the isoalkane molecule were difficult to rotate due to steric hindrance and could be regarded as rigid-like groups at 313 K. The molecule conformation was studied by calculating the rotational energy barrier of the dihedral angle in the isoalkane molecule, and combined with molecular dynamics, the effect of temperature on the molecular conformation at 313 K and 373 K was further investigated. The results showed that the intermolecular interaction energy and the volume of rigid-like groups were the intrinsic factors that affected the viscosity and which could describe the viscosity quantitatively. ![]() Molecular dynamics simulation and quantum calculation were used to simulate the five isomers of C 26H 54 to study the intrinsic relationship between viscosity, viscosity index, and the molecular structure of isoalkanes. Viscosity and viscosity index are the crucial properties of lubricant base stocks. ![]()
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