The crystal structure of the homodimer formed by the tritolylurea 3a proves the existence of a belt of six bifurcated hydrogen bonds between both NH and the O=C groups of the adjacent urea residues. For the tritosylurea 3b, four additional three-center hydrogen bonds, also involving the SO2 oxygen, are found in the crystalline state. Molecular dynamics simulations in a chloroform box confirm th...

We have measured the M(2,3)VV Auger spectra of Cu(110) and studied the final state interaction following the Cu 3p core electron excitation. We have observed that the kinetic energy of the M(2,3)VV Auger electron shifts to an energy higher than that of the normal Auger electrons near the Cu 3p threshold, and it converges to the constant kinetic energy of the normal Auger electrons as the excita...

We present an ab initio calculation of the electron energy loss spectrum of rutile TiO2 in the energy range of 0 to 60 eV, focusing our interest on the excitation from the titanium 3p semicore levels. The results are compared to our measurements. Local field effects turn out to be crucial at those energies, and their inclusion in the calculation yields excellent agreement between theory and exp...

Household composition influences people's diet, so typical transitions in young women's lives, including cohabitation, marriage, and motherhood, might be expected to influence their subsequent dietary behavior. The objective was to examine associations between transitions in living arrangements and changes in energy intake and dietary patterns for women in their 20s and 30s using longitudinal d...

The Nebraska SandHills is a vast grassland ecoregion that also serves as the main recharge zone for the High Plains (Ogallala) aquifer. Despite the national importance of this region in supplying irrigation water and supporting the US cattle industry, there have, until now, been no long-term, direct measurements of the components of the surface water balance. We have addressed this issue by ins...

in this study, the interaction between no2+ cation and hen (n = 1-7) clusters is investigated by means of ab initio calculations at mp2/aug-cc-pvtz and qcisd/aug-cc-pvtz computational levels. the first and second solvation shells were obtained while n atom of no2+ interacts with five and two he atoms, respectively. stabilization energies of the studied complexes including basis set superpositio...

in the science of operation research and decision theory, selection is the most important process. selection is a process that studies multiple qualitative and quantitative criteria, related to the science of management, which are mostly incompatible with each other. the multi criteria selection of a renewable energy portfolio is one of the main issues considered in multi criteria literature. i...

in this paper, to address the effect of reactor performance and configuration of biodiesel production on subsequent process parameters (including mass & energy consumption, required facilities etc.) two diverse biodiesel production processes (from plant oil) were implemented/designed using aspen hysys v7.2. two series reactors were taken into account in these designs where in the first and seco...

abstract intensive and inefficient use of energy leads to degradation of natural resources and environmental problems. this study evaluated the relationship between the energy of consumed inputs and yield of tomato, cucumber and melon using the cobb–douglas production function. the data were collected from 90 farmers in firoozabad using a questionnaire. the farmers were chosen by simple random ...