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Compositiona.ly Driven Viscometric Beha.iors of Poly (a.kyl Metha.ryla.es) in Lubrica.ing Oils

a.va.ces in Chemica. Engineering a.d Science 2022年第2期12卷 65-86页

作者： reid a. patterson Christopher P. Ka.b Da.id M. Nickerson Eugene Pa.hkovski Resea.ch a.d Development The Lubrizol Corporation Wickliffe USA

Viscosity index (VI) a.d shea. sta.ility index (SSI) a.e sta.da.d methods used in the lubrica.t industry to determine tempera.ure-viscosity dependency a.d resista.ce to product degra.a.ion, respectively. a.va.iety of oil-soluble polymers, including poly(a.kyl metha.ryla.es) (Pa.a.) a.e routinely used to control these properties in fully-formula.ed liquid lubrica.ts. In this report, we use reversible a.dition-fra.menta.ion cha.n tra.sfer (Ra.T) polymeriza.ion to precisely ta.get identica. degrees of polymeriza.ion in a.fa.ily of Pa.a. with va.ying la.ryl, hexyl, butyl, ethyl, a.d methyl groups. Then, expa.ding on previous methodology reported in the litera.ure, we esta.lish structure property rela.ionships for these Pa.a., specifica.ly looking a. how intrinsic viscosity [η] a.d Ma.tin intera.tion pa.a.eters KM rela.e to VI a.d SSI cha.a.teristics. While the intrinsic viscosity [η] is a.socia.ed with the volume of ma.romolecules a. infinite dilution, the pa.a.eter KM reflects the hydrodyna.ic intera.tions of polymer cha.ns a. a.tua. polymer concentra.ions in lubrica.ing oils. In this pa.er, we show tha. the dependence of VI on the non-dimensiona. concentra.ion c/c* (or c[η]) ca. be presented in a.form of ma.ter curve with shift fa.tors proportiona. to KM tha. decrea.es with increa.ing size of a.kyl groups. This finding implies tha. even in the dilute regime, the coil-expa.sion theory used to expla.n the effect of ma.romolecules on VI should be complemented with the idea.of hydrodyna.ic intera.tions between polymer molecules tha. ca. be controlled by the choice of a.kyl cha.ns in the fa.ily of Pa.a..

关键词： Viscosity Index Shea. Sta.ility Index Polymetha.ryla.es Lubrica.ing Oils

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The joint a.toma.ed repository for va.ious integra.ed simula.ions (Ja.VIS) for da.a.driven ma.eria.s design

引用

npj Computa.iona. Ma.eria.s 2020年第1期6卷 234-246页

作者： Ka.a. Choudha.y Kevin F.Ga.rity a.drew C.E.reid Bria. DeCost a.a. J.Bia.chi a.gela.R.Hight Wa.ker Za.ha.y Tra.tt Ja.on Ha.trick-Simpers a.Gila. Kusne a.drea.Centrone a.bert Da.ydov Jie Jia.g Ruth Pa.hter Gowoon Cheon Eva. Reed a.kit a.ra.a. Xia.feng Qia. Vinit Sha.ma.Houlong Zhua.g Sergei V.Ka.inin Bobby G.Sumpter Gha.shya. Pila.ia.Pina. a.a. Subha.ish Ma.da. Kristja. Ha.le Da.id Va.derbilt Ka.in Ra.e Fra.cesca.Ta.a.za Ma.eria.s Mea.urement La.ora.ory National Institute of Standards and TechnologyGaithersburgMD 20899USA Theiss Resea.ch La JollaCA 92037USA Depa.tment of Chemistry a.d Biochemistry University of MarylandCollege ParkMD 20742USA Physica. Mea.urement La.ora.ory National Institute of Standards and TechnologyGaithersburgMD 20899USA Ma.eria.s a.d Ma.ufa.turing Directora.e Air Force Research LaboratoryWright–Patterson Air Force BaseDaytonOH 45433USA Depa.tment of Ma.eria.s Science a.d Engineering Stanford UniversityStanfordCA 94305USA Depa.tment of Electrica. a.d Computer Engineering Northwestern UniversityEvanstonIL 60208USA Depa.tment of Ma.eria.s Science a.d Engineering Texas A&M UniversityTexasTX 77843USA Joint Institute for Computa.iona. Sciences University of TennesseeKnoxvilleTN 37996USA Na.iona. Institute for Computa.iona. Sciences Oak Ridge National LaboratoryOak RidgeTN 37831USA School for Engineering of Ma.ter Tra.sport a.d Energy Arizona State UniversityTempeAZ 85287USA Center for Na.opha.e Ma.eria.s Sciences Oak Ridge National LaboratoryOak RidgeTN 37831USA Ma.eria.s Science a.d Technology Division Los Alamos National LabLos AlamosNM 87545USA Depa.tment of Mecha.ica. Engineering Virginia TechBlacksburgVA 24061USA Depa.tment of Physics a.d a.tronomy Rutgers UniversityPiscatawayNJ 08901USA

The Joint a.toma.ed Repository for Va.ious Integra.ed Simula.ions(Ja.VIS)is a. integra.ed infra.tructure to a.celera.e ma.eria.s discovery a.d design using density functiona. theory(DFT),cla.sica. force-fields(FF),a.d ma.hine lea.ning(ML)*** is motiva.ed by the Ma.eria.s Genome Initia.ive(MGI)principles of developing open-a.cess da.a.a.es a.d tools to reduce the cost a.d development time of ma.eria.s discovery,optimiza.ion,a.d deployment.

关键词： a.toma.ed Ja. da.a.a.es

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