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000051634 084__ $$2WoS$$aChemistry, Physical
000051634 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000051634 1001_ $$0P:(DE-HGF)0$$aAcosta, R. H.$$b0
000051634 245__ $$aDiffusion in binary gas mixtures studied by NMR of hyperpolarized gases and molecular dynamic simulations
000051634 260__ $$aCambridge$$bRSC Publ.$$c2006
000051634 300__ $$a4182 - 4188
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000051634 440_0 $$04916$$aPhysical Chemistry Chemical Physics$$v8$$x1463-9076
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000051634 520__ $$aThe dependence of the individual mean square displacement of rare gases in binary mixtures is studied by a combined experimental and theoretical approach. We show that the diffusion constant can be varied in a considerable range by changing the molar fractions of the mixtures. On the experimental side, NMR diffusion measurements are done on hyperpolarized 3He and 129Xe, mixed with several inert buffer gases, in the presence of a magnetic field gradient. The results are compared to diffusion coefficients obtained from atomistic molecular dynamics simulations based on Lennard-Jones type potentials of the corresponding gas mixtures, and to appropriate analytical expressions, yielding very good mutual agreement. This study is the first quantitative validation of the effects of the mutual interactions between gas particles on the individual diffusion properties. It is shown that the dependency of gas phase diffusion properties on the local chemical environment may not be neglected, e.g. in diffusion-controlled chemical reactions.
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000051634 650_2 $$2MeSH$$aComplex Mixtures: analysis
000051634 650_2 $$2MeSH$$aComplex Mixtures: chemistry
000051634 650_2 $$2MeSH$$aComputer Simulation
000051634 650_2 $$2MeSH$$aDiffusion
000051634 650_2 $$2MeSH$$aGases: analysis
000051634 650_2 $$2MeSH$$aGases: chemistry
000051634 650_2 $$2MeSH$$aMagnetic Resonance Spectroscopy: methods
000051634 650_2 $$2MeSH$$aModels, Chemical
000051634 650_2 $$2MeSH$$aModels, Molecular
000051634 650_2 $$2MeSH$$aMolecular Weight
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000051634 650_2 $$2MeSH$$aStatic Electricity
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000051634 7001_ $$0P:(DE-HGF)0$$aAgulles-Pedrós, L.$$b1
000051634 7001_ $$0P:(DE-HGF)0$$aKomin, S.$$b2
000051634 7001_ $$0P:(DE-HGF)0$$aSebastianai, D.$$b3
000051634 7001_ $$0P:(DE-HGF)0$$aSpiess, H. W.$$b4
000051634 7001_ $$0P:(DE-Juel1)VDB49819$$aBlümler, P.$$b5$$uFZJ
000051634 773__ $$0PERI:(DE-600)1476244-4$$a10.1039/b609316g$$gVol. 8, p. 4182 - 4188$$p4182 - 4188$$q8<4182 - 4188$$tPhysical Chemistry Chemical Physics$$v8$$x1463-9076$$y2006
000051634 8567_ $$uhttp://dx.doi.org/10.1039/b609316g
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