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Stepwise and concerted mechanisms for the formation of mono-and dipropylene glycol over ZSM-5 zeolite were investigated. For the calculations, a T128 cluster model of zeolite was used with a QM/QM scheme to investigate the reaction mechanism. The active inner part of zeolite was represented by a T8 model and was treated at the DFT (BP86) level, including D3 Grimme dispersion, and the outer part of the zeolite was treated at the DFTB level. The solvent effects were taken into account by including explicitly water molecules in the cavity of the zeolite. The Gibbs energies were calculated for both mechanisms at 70 °C. In the case of the stepwise mechanism for the monopropylene glycol formation, the ratelimiting step is the opening of the epoxide ring. The activation energy for this process is 35.5 kcal mol −1 , while in the case of the concerted mechanism the rate-limiting step is the simultaneous ring opening of the epoxide and the attack by a water molecule. This process has an activation energy of 27.4 kcal mol −1 . In the case of the stepwise mechanism of the dipropylene glycol formation, the activation energy for the rate-limiting step is the same as for the monopropylene glycol formation, and in the case of the concerted mechanism, the activation energy for the rate-limiting step is 30.8 kcal mol −1 . In both cases (mono-and dipropylene glycol formation), the concerted mechanism should be dominant over the stepwise one. The barrier for monopropylene glycol formation is lower than that for dipropylene glycol formation. Consequently, our results show that the formation of the monopropylene glycol is faster, although the formation of dipropylene glycol as a byproduct cannot be avoided using this zeolite.

The Roman bridge of Alcántara is the largest in Spain. Its preservation is of the utmost importance and to this end different aspects must be studied. The most prominent is the assessment of its structure, and this is especially important as the bridge remains in use. This paper documents the way the assessment of structural safety was carried out. The assessment methodology of existing structures was applied. The preliminary assessment was based on bibliographic data and non-destructive techniques. The geometric data of the bridge were obtained by Terrestrial Laser Scanning (TLS), which made possible the analysis of its deformations and assessment of its structure. Ground-Penetrating Radar (GPR) was also used with different antennae to work at different depths and spatial resolutions with the aim of analysing structural elements. From the above information, the assessment of structural safety was made using the limit analysis method by applying the historical works carried out on it and those described in the regulation of obligatory compliance in Spain (IAP11), studying the sensitivity of safety to the most relevant parameters. The state of preservation and structural integrity of the bridge is discussed and conclusions are drawn on the areas of greatest risk and the bases for the following assessment phase of preservation of the bridge.