English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

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 different force field models, are comparativelystudied, particularly in order to explain the origin and the properties of thescattering pre-peak in the k-vector range 0.3A^{-1}-1A^{-1}. The experimentalI(k) show two apparent features: the pre-peak position kP decreases withincreasing n, and more intriguingly, the amplitude AP goes through a maximum at1-butanol (n=4). The first feature is well reproduced by all force fieldmodels, while the second shows a strong model dependence. The simulationsreveal various shapes of clusters of the hydroxyl head-group, from n>2. kP isdirectly related to the size of the \emph{meta-objects} corresponding to suchclusters surrounded by their alkyl tails. The explanation of the Ap turnover atn=4 is more involved, in terms of cancellations of atom-atom S(k) contributionsrelated to domain ordering. The flexibility of the alkyl tails tend to reducethe cross contributions, thus revealing the crucial importance of thisparameter in the models. Force fields with all-atom representation are lesssuccessful in reproducing the pre-peak features for smaller alkanols n<6,possibly because they blur the charge ordering process since all atoms bearpartial charges. The analysis clearly shows that it is not possible to obtain amodel free explanation of the features of I(k)

On the X-ray scattering pre-peak of linear mono-ols and the related micro-structure from computer simulations