Predictions of fluidities of amines by molecular simulations: TraPPE-EH vs. OPLS-AA

Vista sencilla de ítem
dc.citation.journalTitleFLUID PHASE EQUILIBRIAeng
dc.contributor.authorRendón-Calle A.
dc.contributor.authorOrozco G.A.
dc.contributor.authorBuiles S.
dc.contributor.departmentUniversidad EAFIT. Departamento de Ingeniería de Procesosspa
dc.contributor.researchgroupDesarrollo y Diseño de Procesosspa
dc.date.accessioned2021-04-12T19:06:21Z
dc.date.available2021-04-12T19:06:21Z
dc.date.issued2018-05-25
dc.description.abstractAmines have several important industrial properties and commercial applications, such as gas sweetening and carbon capture; and the synthesis of: tranquilizers, decongestants, and azo dyes. For the design of many engineering applications, it is important to calculate the density and viscosity of the substances in order to determine how the fluids should be handled, stored, and discarded. In this work, the accuracy of two common force fields for amines, TraPPE-EH and OPLS-AA, was evaluated with respect to their predictions of liquid densities and fluidities for a large set of amine molecules including primary, secondary and tertiary. We propose the use of the reciprocal of viscosity, the fluidity, as a more accurate assessment of the predictions of viscosity at different temperatures. The fluidity was calculated using molecular dynamics in the isothermal-isobaric ensemble (NPT) along with the Green Kubo formalism. The simulation results were compared to available experimental information in order to provide a quantitative study of the force fields accuracy as well as their transferability to amines and thermodynamic conditions different to the ones used in their original parametrization. Overall, liquid densities and fluidities are well reproduced by the TraPPE-EH force field with absolute average deviations of 1.5% and 12%, respectively. However, important deviations were found for the OPLS-AA force field corresponding to 3.6% and 28% for density and fluidity respectively. In order to obtain better estimations of the fluidity, a temperature correction that accounts for the error in the liquid density predictions was proposed. Once the temperature correction was included the average deviation of the fluidity decreased to 10% for TraPPE-EH and to 18% for OPLS-AA. © 2018 Elsevier B.V.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=7973
dc.identifier.doi10.1016/j.fluid.2018.02.021
dc.identifier.issn03783812
dc.identifier.issn18790224
dc.identifier.otherWOS;000429631200005
dc.identifier.otherSCOPUS;2-s2.0-85042848840
dc.identifier.urihttp://hdl.handle.net/10784/28259
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relationDOI;10.1016/j.fluid.2018.02.021
dc.relationWOS;000429631200005
dc.relationSCOPUS;2-s2.0-85042848840
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85042848840&doi=10.1016%2fj.fluid.2018.02.021&partnerID=40&md5=c4d474b564a82789c557c258c34dd7f8
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/0378-3812
dc.sourceFLUID PHASE EQUILIBRIA
dc.subjectAmineseng
dc.subjectAzo dyeseng
dc.subjectCarboneng
dc.subjectDensity of liquidseng
dc.subjectForecastingeng
dc.subjectLiquidseng
dc.subjectMolecular dynamicseng
dc.subjectTemperatureeng
dc.subjectViscosityeng
dc.subjectAbsolute average deviationeng
dc.subjectCommercial applicationseng
dc.subjectEngineering applicationseng
dc.subjectForce fieldseng
dc.subjectLiquid density predictioneng
dc.subjectMolecular dynamics simulationseng
dc.subjectTemperature correctioneng
dc.subjectThermodynamic conditionseng
dc.subjectFluidityeng
dc.titlePredictions of fluidities of amines by molecular simulations: TraPPE-EH vs. OPLS-AAeng
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion
dc.typeinfo:eu-repo/semantics/articleeng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

Archivos

Bloque original
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
1-s2.0-S0378381218300839-main.pdf
Tamaño:
1.24 MB
Formato:
Adobe Portable Document Format
Descripción:
Descargar

Colecciones

Artículos