RT info:eu-repo/semantics/article
T1 Insights on biodiesel blends with alkanol solvents
A1 Ghazipour, H.
A1 Gutiérrez Vega, Alberto
A1 Mohammad-Aghaie, D.
A1 Alavianmehr, M. M.
A1 Hosseini, S. M.
A1 Aparicio Martínez, Santiago
K1 Biodiesel
K1 Fatty acid esters
K1 Alkanol
K1 Thermophysics
K1 Hydrogen bonding
K1 Molecular modelling
K1 Química física
K1 Chemistry, Physical and theoretical
AB Thermophysical properties of mixtures of fatty acid esters with alkanols were measured in the whole composition range as a function of temperature for understanding features of biodiesel blends. Excess and mixing properties calculated from experimental measurements allowed to quantify and analyze the intermolecular forces in the considered systems. Likewise, molecular modelling studies using quantum chemistry and classical molecular dynamics simulations led to a detailed characterization of these systems at the nanoscopic level. The nature of hydrogen bonding in these liquid mixtures was particularly analyzed from macroscopic properties and theoretical modelling results. The reported experimental and computational study allowed to infer the relationships between the intermolecular forces and additional microscopic features and the mixtures macroscopic properties, which are relevant for the development and characterization of biodiesels. The non-ideality behavior of the studied systems shows relevant changes in hydrogen bonding structuring upon mixing, with the fatty acid esters largely disrupting the alcohols self-association, although ester – alcohol hydrogen bonding is developed, this type of interactions is remarkably weaker than those for alcohols. Therefore, the studied biodiesel blends macroscopic properties may be tuned and controlled through the amount of alcohols in the mixtures and rooted on its effect on hydrogen bonding.
PB Elsevier
SN 0167-7322
YR 2021
FD 2021-06
LK http://hdl.handle.net/10259/6208
UL http://hdl.handle.net/10259/6208
LA eng
NO Shiraz University of Technology (Iran), Junta de Castilla y León (Spain, project BU094G18) and Ministerio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00) for supporting this project. We also acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities.
DS Repositorio Institucional de la Universidad de Burgos
RD 24-nov-2024