Crystal structures of dimethylsuccinate and dimethyloxalate: Carbonyl group orientation for C13 chemical shielding tensor studies

The crystal structures of dimethylsuccinate (DMS) and dimethyloxalate (DMO) have been determined to facilitate the determination of the C-13 chemical shielding tensors of the carbonyl carbon in esters. Crystals of DMS are monoclinic, space groupC2/c,Z=4,a=13.154(4),b=6.156(1),c=9.363(4)Å,=98.53(3)°. The structure was solved by direct methods and refined by leastsquares procedures to giveR=0.071 for 932 observed data. Crystals of DMO are monoclinic space group,P2₁/n,Z=2, witha=3.891(1),b=11.879(2),c=6.213(2) Å,=103.32(2)°. The structure is the same (within experimental error) as that reported by Dougill and Jeffrey (1953) and refined to giveR=0.074 for 395 observed data.     

Determining moisture absorption/desorption properties of commercial membranes by thermogravimetry (TG)

A series of different commercial membranes were characterized by their moisture absorption and desorption properties under controlled humidity and temperature conditions. This work was made possible by combining the features of a constant humidity conditioning chamber with those of a thermogravimetric (TG) apparatus. These two modules were interconnected by tubing, rotameters, an atmosphere-recycling microbellows pump and switching valves. Under programmed heating and isothermal conditions reproducible data were obtained in terms of weight-gain or weight-lossvs. time and pore size. Evaluation of the resulting TG curves allowed us to report reasonable differences in the materials, some of which had been previously surface-modified by the manufacturer.     

A titration study on alumina-coated rutile pigments

A series of potentiometric titrations was carried out on alumina coated rutile pigments. The point of intersection of the adsorption isotherms obtained at three ionic strengths was independent of the titration speed, hence these experiments are considered to give a reliable estimate of the i. e. p. of the sample. The adsorption isotherms are, however, irreversible and the uptake of protons and hydroxyl ions is dependent upon titration speed. The irreversibility of the isotherms appears to be related to the slow drift in the pH of the pigment suspension that takes place during the titration. This pH drift is due to 1) a partial dissolution of the alumina coating and 2) a slow movement of protons into and out of the coating on the pigment.     

Simplified,interpretable graph convolutional neural networks for small molecule activity prediction

Journal of Computer-Aided Molecular Design - We here present a streamlined, explainable graph convolutional neural network (gCNN) architecture for small molecule activity prediction. We first...     

Measurement of the temperature dependence of the Casimir-Polder force

We report on the first measurement of a temperature dependence of the Casimir-Polder force. This measurement was obtained by positioning a nearly pure 87Rb Bose-Einstein condensate a few microns from a dielectric substrate and exciting its dipole oscillation. Changes in the collective oscillation frequency of the magnetically trapped atoms result from spatial variations in the surface-atom force. In our experiment, the dielectric substrate is heated up to 605 K, while the surrounding environment is kept near room temperature (310 K). The effect of the Casimir-Polder force is measured to be nearly 3 times larger for a 605 K substrate than for a room-temperature substrate, showing a clear temperature dependence in agreement with theory.     

Normal-superfluid interaction dynamics in a spinor bose gas

Coherent behavior of spinor Bose-Einstein condensates is studied in the presence of a significant uncondensed (normal) component. Normal-superfluid exchange scattering leads to near-perfect local alignment between the spin fields of the two components. We observe that, through this spin locking, spin-domain formation in the condensate is vastly accelerated as the spin populations in the condensate are entrained by large-amplitude spin waves in the normal component.