Hydration effect on the electronic transport properties of oligomeric phenylene ethynylene molecular junctions

A first-principles computational method based on the hybrid density functional theory is developed to simulate the electronic transport properties of oligomeric phenylene ethynylene molecular junctions with H2O molecules accumulated in the vicinity as recently reported by Na et al. [Nanotechnology 18 424001 （2007）]. The numerical results show that the hydrogen bonds between the oxygen atoms of the oligomeric phenylene ethynylene molecule and H2O molecules result in the localisation of the molecular orbitals and lead to the lower transition peaks. The H2O molecular chains accumulated in the vicinity of the molecular junction can not only change the electronic structure of the molecular junctions, but also open additional electronic transport pathways. The obvious influence of H2O molecules on the electronic structure of the molecular junction and its electronic transport properties is thus demonstrated.

EFFECT OF HYDRATION ON THE THERMAL STABILITY OF ENZYME

The thermal stability of New Zealand culture rabbit muscle aldolase was investigated by differential scanning calorimetry in the water content range 0.23-3.70 g water per g protein.The experimental results showed that at water contents below 0.47g/g,an endothermic peak was observed and at water contents above 0.57g/g,an endothermic and an exothermic peak were both observed on DSC thermogram.Thermal denaturation result of the enzyme and the relationship between two transition temperatures and water contents were first reported in this paper.Up to now we have not seen any similar reports concerning the exothermic transition.

Effect of Some Admixtures on the Hydration of Silica Fume and Hydrated Lime

The effects of sodium salt of naphthalene formaldehyde sulfonic acid and stearic acid on the hydration of silica fume and Ca(OH)2 have been investigated. The hydration was carried out at 60℃ and W/S ratio of 4 for various time intervals namely, 1, 3, 7 and 28 days and in the presence of 0, 2% and 5% superplasticizer and stearic acid. The results of the hydration kinetics show that both admixtures accelerate the hydration reaction of silica fume and calcium hydroxide during the first 7 days. Whereas, after 28 days hydration there is no significant effect. Generally, most of free calcium hydroxide seems to be consumed after 28 days. In addition, the phase composition as well as the microstructure of the formed hydrates was examined by using X-ray diffraction analysis (XRD) and scanning electron microscopy (SEM) respectively.

Effects of lime treatment on the microstructure and hydraulic conductivity of Héricourt clay

This study aims at evidencing the effects of lime treatment on the microstructure and hydraulic conductivityof a compacted expansive clay, with emphasis put on the effect of lime hydration and modification.For this purpose, evolutions of hydraulic conductivity were investigated for both lime-treatedand untreated soil specimens over 7 d after full saturation of the specimens and their microstructureswere observed at the end. Note that for the treated specimen, dry clay powder was mixed with quicklimeprior to compaction in order to study the effect of lime hydration. It is observed that lime hydration andmodification did not affect the intra-aggregate pores but increased the inter-aggregates pores size. Thisincrease gave rise to an increase of hydraulic conductivity. More precisely, the hydraulic conductivity oflime-treated specimen increased progressively during the first 3 d of modification phase and stabilisedduring the next 4 d which correspond to a short period prior to the stabilisation phase. The microstructureobservation showed that stabilisation reactions took place after 7 d. Under the effect of stabilisation,a decreasing hydraulic conductivity can be expected in longer time due to the formation ofcementitious compounds. 2014 Institute of Rock and Soil Mechanics, Chinese Academy of Sciences. Production and hosting byElsevier B.V. All rights reserved.

Hydration lubrication modulated by water structure at TiO2–aqueous interfaces

The nature of solid-liquid interfaces is of great significance in lubrication.Remarkable advances have been made in lubrication based on hydration effects.However,a detailed molecular-level understanding is still lacking.Here,we investigated water molecule behaviors at the TiO2-aqueous interfaces by the sum-frequency generation vibrational spectroscopy(SFG-VS)and atomic force microscope(AFM)to elucidate the fundamental role of solid-liquid interfaces in lubrication.Combined contributions of water structures and hydration effects were revealed,where water structures played the dominant role in lubrication for TiO2 surfaces of varying hydrophilicity,while hydration effects dominated with the increasing of ion concentrations.Superior lubrication is observed on the initial TiO2 surfaces with strongly H-bonded water molecules compared to the hydrophilic TiO2 surfaces with more disordered water.The stable ordered water arrangement with strong hydrogen bonds and the shear plane occurring between the ordered water layer and subsequent water layer may play a significant role in achieving lower friction.More adsorbed hydrated molecules with the increasing ionic concentration perturb ordered water but lead to the enhancement of hydration effects,which is the main reason for the improved lubrication for both TiO2.This work provides more insights into the detailed molecular-level understanding of the mechanism of hydration lubrication.

Extensive Computational Study on Conformations of Microsolvated Leucine Complexes

The conformations for leucine （Leu） hydrated with one to three water molecules, Leu-（H2O）n （n=1-3）, were carefully searched by considering the trial structures generated by all possible combinations of rotamers of Leu combined with all likely hydration modes. The structures were optimized at the BHandHLYP/6-31＋G^＊ level and the single point energies were calculated at the BHandHLYP/6-311＋＋G^＊＊ level. Good correspondence between the conformations of Leu-（H2O）n and bare Leu is found, showing that the conformations of Leu-（H2O）n may be efficiently and reliably determined by the hydration of Leu conformers. The simulated IR spectra of canonical and zwitterionic conformers of Leu-（H2O）n are compared with the experimental result of Leu in aqueous solution. The IR spectrum of zwitterionic Leu- （H2O）3 provides the best description of the experiment. The result demonstrates that the IR spectrum of solute in solution may be simulated by the solute hydrated with an adequate number of water molecules in the gas phase.

Effects of hydration in contrast-induced acute kidney injury after primary angioplasty a randomized,controlled trial

Background Intravascular volume expansion represents a beneficial measure against contrast-induced acute kidney injury （CI-AKI） in patients undergoing elective angiographic procedures. However, the efficacy of this preventive strategy has not yet been established for patients with ST-elevation-myocardial infarction （STEMI）, who are at higher risk of this complication after primary percutaneous coronary intervention （PCI）. In this randomized study we investigated the possible beneficial role of periprocedural intravenous volume expansion and we compared the efficacy of 2 different hydration strategies in patients with STEMI undergoing primary PCI.