Three barrel-shaped artificial molecular capsules 1-3, based on normal cucurbit[5]uril (Q[5]) and decamethylcucurbit[5]uril (Me10Q[5]), were synthesized and structurally characterized by single-crystal X-ray diffraction. Encapsulation of a chlorine anion in the cavity of a Q[5] or Me10Q[5] to form closed a molecular capsule with the coordinated metal ions or coordinated metal ions and water mol...

The presence of H2O in postcombustion gas streams is an important technical issue for deploying CO2-selective adsorbents. Because of its permanent dipole, H2O can interact strongly with materials where the selectivity for CO2 is a consequence of its quadrupole interacting with charges in the material. We performed molecular simulations to model the adsorption of pure H2O and CO2 as well as H2O/...

Vibrational and electronic photodissociation spectra of mass-selected protonated benzaldehyde-(water)n clusters, [BZ-(H2O)n]H(+) with n ≤ 5, are analyzed by quantum chemical calculations to determine the protonation site in the ground electronic state (S0) and ππ(*) excited state (S1) as a function of microhydration. IR spectra of [BZ-(H2O)n]H(+) with n ≤ 2 are consistent with BZH(+)-(H2O)n typ...

0021-9517/$ see front matter Published by Elsevier doi:10.1016/j.jcat.2011.09.015 ⇑ Corresponding author. Fax: +1 510 642 4778. E-mail address: [email protected] (E. Iglesia). 1 Present address: Institute of Catalysis and Petroche 28049 Madrid, Spain. 2 Present address: Chevron Corporation, Richmond, Kinetic and isotopic data are used to interpret the mechanistic role of gaseous H2O molecule...

Accurate modeling of thermodynamic properties for CO2 absorption in aqueous alkanolamine solutions is essential for the simulation and design of such CO2 capture processes. In this study, we use the Electrolyte Nonrandom Two-Liquid activity coefficient model to develop a rigorous and thermodynamically consistent representation for the MDEA-H2O-CO2 system. The vapor-liquid equilibrium (VLE), hea...

We consider a setting where every pair of players that undertake a transaction (e.g. exchange goods or information) create a unit surplus. A transaction can take place only if the players involved have a connection. If the connection is direct the two players split the surplus equally while if it is indirect then intermediate players also get an equal share of the surplus. Thus individuals form...

In 1979 Robert and Bonamy published a complex formalism (CRB) for the calculations of the 10 pressure broadened half-width and collision-induced line shifts [J. Phys. Paris 40, 923 (1979)]. Application of the linked cluster theorem produced expressions that no longer needed the cut-off procedure that plagued earlier line shape theories. Recently, Ma, Tipping and Boulet (MTB) suggested that the ...

In this paper we estimate the effect of agricultural electricity subsidies in India on groundwater extraction and agricultural output. Our empirical approach exploits changes in state electricity prices over time controlling for aggregate annual shocks and fixed district unobservables. Electricity subsidies meaningfully increase groundwater extraction, where the implied extensive margin price e...

Dissolved H2O in silicate melts and glasses plays a crucial role in volcanic eruptions on terrestrial planets and affects glass properties and magma evolution. In this paper, major progress on several aspects of the H2O-melt (or glass) system is reviewed, consistency among a variety of data is investigated, discrepancies are evaluated, and confusion is clarified. On the infrared measurement of ...