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Article Dans Une Revue Journal of Physical Chemistry B Année : 2020

On the X-ray Scattering Pre-peak of Linear Mono-ols and the Related Microstructure from Computer Simulations

Résumé

On the X-ray Scattering Pre-peak of Linear Mono-ols and the Related Micro-structure from Computer Simulations wrtin ozr 1 D tennifer folle 2 D ghristin ternemnn 2 * nd eurélien erer 3 † eugust PSD PHPH 1 niversity of plitD pulty of ieneD udjer fo²kovi¢ QQD PIHHHD plitD groti 2 pkultät hysikGhiveD ehnishe niversität hortmundD hERRPPI hortmundD qermny 3 oronne niversitéD vortoire de hysique hé orique de l wtière gondensé e @w gx UTHHAD R le tussieuD pUSPSPD ris edex HSD prneF hone @CQQA I RR PU UP WI Abstract The X-ray scattering intensities I(k) of linear alkanols OH(CH2)n−1CH3, obtained from experiments (methanol to 1-undecanol) and computer simulations (methanol to 1-nonanol) of dierent force eld models, are comparatively studied, particularly in order to explain the origin and the properties of the scattering pre-peak in the k-vector range 0.3Å −1 −1Å −1. The experimental I(k) show two apparent features: the pre-peak position kP decreases with increasing n, and more intriguingly, the amplitude AP goes through a maximum at 1-butanol (n = 4). The rst feature is well reproduced by all force eld models, while the second shows a strong model dependence. The simulations reveal various shapes of clusters of the hydroxyl head-group, from n > 2. kP is directly related to the size of the meta-objects corresponding to such clusters surrounded by their alkyl tails. The explanation of the Ap turnover at n = 4 is more involved, in terms of cancellations of atom-atom S(k) contributions related to domain ordering. The exibility of the alkyl tails tend to reduce the cross contributions, thus revealing the crucial importance of this parameter in the models. Force elds with all-atom representation are less successful
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Dates et versions

hal-03001330 , version 1 (12-11-2020)

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Martina Požar, Jennifer Bolle, Christian Sternemann, Aurélien Perera. On the X-ray Scattering Pre-peak of Linear Mono-ols and the Related Microstructure from Computer Simulations. Journal of Physical Chemistry B, 2020, 124 (38), pp.8358-8371. ⟨10.1021/acs.jpcb.0c05932⟩. ⟨hal-03001330⟩
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