Russomohamed6637

The X-ray scattering intensities (I(k)) of linear alkanols OH(CH2)n-1CH3 obtained from experiments (methanol to 1-undecanol) and computer simulations (methanol to 1-nonanol) of different force field models are comparatively studied particularly in order to explain the origin and the properties of the scattering pre-peak in the k-vector range 0.3-1 Å-1. The experimental I(k) values show two apparent features the pre-peak position kP decreases with increasing n, and more intriguingly, the amplitude AP goes through a maximum at 1-butanol (n = 4). The first feature is well reproduced by all force-field models, while the second shows strong model dependence. The simulations reveal various shapes of clusters of the hydroxyl head-group from n>2. kP is directly related to the size of the meta-objects corresponding to such clusters surrounded by their alkyl tails. The explanation of the AP turnover at n = 4 is more involved in terms of cancellations of atom-atom structure factor S(k) contributions related to domain ordering. The flexibility of the alkyl tails tends to reduce the cross contributions, thus revealing the crucial importance of this parameter in the models. Force fields with all-atom representation are less successful in reproducing the pre-peak features for smaller alkanols, n less then 6, possibly because they blur the charge ordering process since all atoms bear partial charges. The analysis clearly shows that it is not possible to obtain a model-free explanation of the features of I(k).The coal-dominated electricity system poses major challenges for India to tackle air pollution and climate change. Although the government has issued a series of clean air policies and low-carbon energy targets, a key barrier remains enforcement. Here, we quantify the importance of policy implementation in India's electricity sector using an integrated assessment method based on emissions scenarios, air quality simulations, and health impact assessments. We find that limited enforcement of air pollution control policies leads to worse future air quality and health damages (e.g., 14 200 to 59 000 more PM2.5-related deaths in 2040) than when energy policies are not fully enforced (5900 to 8700 more PM2.5-related deaths in 2040), since coal power plants with end-of-pipe controls already emit little air pollution. However, substantially more carbon dioxide will be emitted if low-carbon and clean coal policies are not successfully implemented (e.g., 400 to 800 million tons more CO2 in 2040). Thus, our results underscore the important role of effectively implementing existing air pollution and energy policy to simultaneously achieve air pollution, health, and carbon mitigation goals in India.Image charge detection is the foundation of charge detection mass spectrometry (CDMS). The mass-to-charge ratio, m/z, of a highly charged ion or particle is determined by measuring the particle's charge and velocity. Charge is typically determined from a calibrated image charge signal, and the particle velocity is calculated using the peaks from the shaped signal as they relate to the particle position and time-of-flight through a detector of known length. Although much has been done to improve the charge accuracy in CDMS, little has been done to address the inconsistencies in the particle velocity measurements and the interpretation of peak position and effective electrode length. In this work, we combine SIMION ion trajectory software and the Shockley-Ramo theorem to accurately determine the effective electrode length, peak position, and shape of the signal peaks. Six model charge detector geometries were examined with this method and evaluated in laboratory experiments. Experimental results in all cases agreed with the simulations. Veliparib mouse Using a charge detector with multiple, 12.7 mm-long cylindrical electrodes, experimental velocities across and between electrodes agreed within 0.25% relative standard deviation (RSD) when this method was used to correct for effective electrode lengths, corresponding to an uncertainty in the effective electrode length of only 40 μm. For a detector with multiple electrodes and varied electrode spacing, experiments showed that the peak amplitude and shape vary with the geometry and with the particle path through the detector, whereas all peak areas agreed to within 2.3% RSD. For a charge detector made of two printed circuit boards, the velocities agreed within 0.44% RSD using the calculated effective electrode length.Symmetry-adapted perturbation theory (SAPT) and functional-group SAPT (F-SAPT) are applied to examine differences in interaction energies of diastereoisomeric complexes of two chiral molecules of natural origin (S/R)-carvone with (-)-menthol. The study is extended by including derivatives of menthol with its hydroxy group exchanged by another functional group, thus examining the substituent effect of the interaction and the interaction differences between diastereoisomers. The partitioning of the interaction energy into functional-group components allows one to explain this phenomenon by the mutual cancellation of attractive and repulsive interactions between functional groups. In some cases, one can identify dominant chiral interactions between groups of atoms of carvone and menthol derivatives, while in many other instances, no major interaction can be distinguished and the net chiral difference results from subtle near cancellation of several smaller terms. Our results indicate that the F-SAPT method can be faithfully utilized for such analyses.Agriculture contributes considerably to nitrogen (N) inputs to the world's rivers. In this study, we aim to improve our understanding of the contribution of different crops to N inputs to rivers. To this end, we developed a new model system by linking the MARINA 2.0 (Model to Assess River Input of Nutrient to seAs) and WOFOST (WOrld FOod STudy) models. We applied this linked model system to the Yangtze as an illustrative example. The N inputs to crops in the Yangtze River basin showed large spatial variability. Our results indicate that approximately 6,000 Gg of N entered all rivers of the Yangtze basin from crop production as dissolved inorganic N (DIN) in 2012. Half of this amount is from the production of single rice, wheat, and vegetables, where synthetic fertilizers were largely applied. In general, animal manure contributes 12% to total DIN inputs to rivers. Three-quarters of manure-related DIN in rivers are from vegetable, fruit, and potato production. The contributions of crops to river pollution differ among sub-basins.