Physicochemical Insights on Alkylcarbonate-Alkanol Solutions
| Author | Alcalde, Rafael |
| Author | Atilhan, Mert |
| Author | Trenzado, Jose Luis |
| Author | Aparicio, Santiago |
| Available date | 2021-09-01T10:03:28Z |
| Publication Date | 2016 |
| Publication Name | Journal of Physical Chemistry B |
| Resource | Scopus |
| Abstract | Macroscopic properties and structuring at the molecular level of dialkylcarbonate + 1-alkanol mixed fluids have been studied as a function of alkyl chain lengths in 1-alkanol and dialkylcarbonate, mixture composition, and temperature. A combined experimental and computational approach was considered for studying the relationships between the nanoscopic structure of the mixed fluids; nature, extension, and organization of hydrogen bonding; and physicochemical properties. Thermodynamics characterization, using excess and mixing properties, are related with the strength and characteristics of intermolecular forces. Classic molecular dynamics simulations and quantum chemistry calculations provide a detailed picture of the mixed fluids' structuring and dynamic behavior. 2016 American Chemical Society. |
| Sponsor | This work was funded by Ministerio de Econom?a y Competitividad (Spain, Project CTQ2013-40476-R) and Junta de Castilla y Le?n (Spain, Project BU324U14). We also acknowledge The Foundation of Supercomputing Center of Castile and Le?n (FCSCL, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors. |
| Language | en |
| Publisher | American Chemical Society |
| Subject | Chemical bonds Hydrogen bonds Quantum chemistry Thermodynamics Viscosity measurement Computational approach Inter-molecular forces Macroscopic properties Mixture compositions Molecular dynamics simulations Nanoscopic structure Physicochemical property Quantum chemistry calculations Molecular dynamics |
| Type | Article |
| Pagination | 5015-5028 |
| Issue Number | 22 |
| Volume Number | 120 |
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