Search results for "Heptane"

showing 10 items of 103 documents

Heptane adsorption in silicalite-1 : molecular dynamics simulation.

2009

Molecular dynamics (MD) simulations have been used to study the adsorption process of n-heptane molecules in silicalite-1 at 300 K. MD simulated results were compared to experimental neutron diffraction (ND) and experimental self-diffusion coefficients. The analysis of MD data indicated a packing of the adsorbed molecules around 4 mol./u.c., which is not the consequence of an enthalpic effect but of an entropic effect. The role of the n-heptane chain flexibility (cis–trans conformation) in relation with the silicalite-1 channel type (straight versus sinusoidal) was outlined and enabled to understand the mobility change arising at 4 mol./u.c., according to previous experimental results. The …

Self-diffusionNeutron diffractionThermodynamics02 engineering and technologyNeutron scattering010402 general chemistry01 natural sciences[PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]chemistry.chemical_compoundMolecular dynamicsAdsorptionMoleculeGeneral Materials ScienceComputingMilieux_MISCELLANEOUSHeptaneChemistryGeneral Chemistry021001 nanoscience & nanotechnologyCondensed Matter Physics0104 chemical sciences[ PHYS.PHYS.PHYS-CHEM-PH ] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]Mechanics of MaterialsPhysical chemistry[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]0210 nano-technologyEntropic force
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CCDC 1873720: Experimental Crystal Structure Determination

2019

Related Article: Peipei Cen, Xiangyu Liu, Jesús Ferrando-Soria, Yi-Quan Zhang, Gang Xie, Sanping Chen, Emilio Pardo|2018|Chem.-Eur.J.|25|3884|doi:10.1002/chem.201805608

Space GroupCrystallography(3-methoxypyrazino[23-f][110]phenanthroline-2-carbonitrile)-tris(2266-tetramethylheptane-35-dionato)-dysprosiumCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1873721: Experimental Crystal Structure Determination

2019

Related Article: Peipei Cen, Xiangyu Liu, Jesús Ferrando-Soria, Yi-Quan Zhang, Gang Xie, Sanping Chen, Emilio Pardo|2018|Chem.-Eur.J.|25|3884|doi:10.1002/chem.201805608

Space GroupCrystallography(55'-dibromo-22'-bipyridine)-tris(2266-tetramethylheptane-35-dionato)-dysprosiumCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 207942: Experimental Crystal Structure Determination

2003

Related Article: J.Terrematte, S.Daniele, L.G.Hubert-Pfalzgraf, J.M.Decams, H.Guillon, P.Richard|2003|Inorg.Chem.Commun.|6|1039|doi:10.1016/S1387-7003(03)00160-6

Space GroupCrystallography(mu~2~-NNN'N'-Tetramethylethylenediamine-NN')-hexakis(2266-tetramethyl-35-heptanedionato-OO')-di-yttriumCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1534938: Experimental Crystal Structure Determination

2017

Related Article: Lei Wang, Sun Li, Marcus Blümel, Rakesh Puttreddy, Anssi Peuronen, Kari Rissanen, Dieter Enders|2017|Angew.Chem.,Int.Ed.|56|8516|doi:10.1002/anie.201704210

Space GroupCrystallography1'-benzyl-5'-fluoro-6-[(4-methylphenyl)sulfonyl]-35-diphenyl-7H-spiro[6-azabicyclo[3.2.0]heptane-23'-indole]-2'7(1'H)-dioneCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2061191: Experimental Crystal Structure Determination

2021

Related Article: Lauri Happonen, J. Mikko Rautiainen, Arto Valkonen|2021|Cryst.Growth Des.|21|3409|doi:10.1021/acs.cgd.1c00183

Space GroupCrystallographyCrystal System177-trimethylbicyclo[2.2.1]heptane-2-thione 1234-tetrafluoro-56-di-iodobenzeneCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 700834: Experimental Crystal Structure Determination

2011

Related Article: A.Riisio, O.Wichmann, R.Sillanpaa|2010|Lett.Org.Chem.|7|298|doi:10.2174/157017810791130531

Space GroupCrystallographyCrystal System22'2''2'''-(Heptane-17-diylbis(nitrilobis(methylene)))tetrakis(46-dimethylphenol)Crystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 250971: Experimental Crystal Structure Determination

2005

Related Article: J.F.Schneider, M.Nieger, K.Nattinen, B.Lewall, E.Niecke, K.H.Dotz|2005|Eur.J.Org.Chem.|2005|1541|doi:10.1002/ejoc.200400800

Space GroupCrystallographyCrystal SystemCrystal Structure(RS)-44-Di-t-butyl-1217-dipropylanthra(21-f)phenanthro(43-d)(132)-dioxasilepin-10131518-tetraone heptane solvateCell ParametersExperimental 3D Coordinates
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CCDC 275363: Experimental Crystal Structure Determination

2005

Related Article: R.Guilard, F.Burdet, J.-M.Barbe, C.P.Gros, E.Espinosa, Jianguo Shao, Zhongping Ou, Riqiang Zhan, K.M.Kadish|2005|Inorg.Chem.|44|3972|doi:10.1021/ic0501622

Space GroupCrystallographyCrystal SystemCrystal Structure(mu~2~-1-(23781218-Hexamethyl-1317-diethylporphyrin-5-yl)-8-(231718-tetraphenyl-781213-tetramethylcorrol-10-yl)biphenylene)-dichloro-cobalt(iii)-iron(iii) heptane dichloromethane solvate dihydrateCell ParametersExperimental 3D Coordinates
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CCDC 105971: Experimental Crystal Structure Determination

1999

Related Article: T.Schleis, J.Heinemann, T.P.Spaniol, R.Mulhaupt, J.Okuda|1998|Inorg.Chem.Commun.|1|431|doi:10.1016/S1387-7003(98)00115-4

Space GroupCrystallographyCrystal SystemCrystal Structure2-(S-Phenylimino)-3-(26-dimethylphenylimino)-177-trimethylbicyclo(2.2.1)heptaneCell ParametersExperimental 3D Coordinates
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