A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for calculation adsorption equilibria pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms methane, ethane, n-butane nitrogen COFs TpPa-1 2,3-DhaTph are calculated compared to results from grand canonical Monte Carlo (GCMC) simulations. Mixture investigated m...

The asymmetric unit of the title compound, C(16)H(16)N(2)O(6), contains one-half mol-ecule, the mid-point of the central C-C bond being located on a crystallographic inversion center. The crystal structure shows weak inter-actions between the O atoms of the nitro groups and two different C-H groups of the benzene rings. The extended weak hydrogen-bond formation, involving the NO(2) groups, gene...

The title compound, C18H18S4, which lies on an inversion center, adopts a trans-gauche (+)-trans-gauche (-)-trans (tg (+) tg (-) t) conformation of the S-CH2-CH2-CH2-CH2-S bond sequence. In the crystal, a π-π inter-action with a centroid-centroid distance of 3.8797 (16) Å is observed.

We use a semiparametric GARCH-in-Mean copula model to examine the price evolution and volatility dynamics of crude oil, natural gas, hydrocarbon gas liquids markets using data from January 2002 December 2021. find that uncertainty has positive statistically significant effect on returns oil but negative ethane returns. also Frank is best describe (bivariate) dependence structures between market...

This article investigates the possibilities of gas detection using a tapered optical fiber coated with graphene oxide layer. Measurement is based on changes in light beam propagation depending process absorption to In this paper, we investigated change double-clad wide range. We present special platform constructed for deposition additional functional materials that enable preparation sensor mo...

Abstract The method of thermodynamic integration is applied to calculate accurate data for the density and isobaric isochoric heat capacity toluene n -butane from speed sound sets measured previously in our laboratory. Values on initial isobar are derived very using well-known relations. relative expanded uncertainties (at 0.95 confidence level) values capacities estimated be 0.011 %, 0.3 0.4 %...

We used density functional theory to study the mechanism of n-butane oxidation to maleic anhydride on the vanadium phosphorus oxide (VPO) surface. We found that O(1)P on the VOPO4 surface is the active center for initiating the VPO chemistry through extraction of H from alkane C−H bonds. This contrasts sharply with previous suggestions that the active center is either the V− O bonds or else a ...

Record high performance and longevity is reported for a butane-fueled low-temperature-operating solid oxide fuel cell (LT-SOFC). Affordable catalysts, Cu CeO 2 , were incorporated into thin-film-based SOFC to enable this remarkable enhancement.