• Convolutional neural networks (CNNs) are trained to predict effective thermal properties of composite phase change materials. Finite element simulations used prepare the dataset for CNN training. Heat generations during a battery operation simulated. can accurately evaluate pack's management system. In this work, we develop combined convolutional and finite method (FEM) examine materials (CPC...

this paper is a density functional theory (dft) calculation of intramolecular proton transfer (ipt) in 6-hydroxypicolinic acid (6hpa, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. the transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. the planar and non-planar dimer forms of 6hpa keto and enol, respectively, were also studied i...

New bis-1,3,4-thiadiazoles 1–7 were obtained by the reaction of fumaric acid and N-(alkyl/aryl/cyclic)thiosemicarbazides in presence phosphorous oxychloride. The structures all compounds elucidated FT-IR, 1H NMR, 13C NMR elemental analysis. Antibacterial activity was studied for eight selected bacteria. Compounds 2–7 exhibited effect on Klebsiella pneumoniae. However, none Pseudomonas aeruginos...

Small three-photon absorption (3PA) cross-section values of present nonlinear organic molecules limit their practical applications. Although electron donors and electron acceptors have a great effect on 3PA cross-section, little is known about how the strength and situation of electron acceptors influence the 3PA cross-section value of a compound. The present work reports 3PA effects of two flu...

A systematic study of ΔG(aq)/pK(a) for monoprotic, diprotic, and triprotic acids has been carried out based on DFT/aug-cc-pVTZ combined with CPCM and SMD solvation modeling. All DFT/cavity set combinations considered showed similar accuracy for ΔG(aq)(1)/pK(a1) (70% within ±2.5 kcal mol(-1) of experiment) while only the M05-2X/Pauling cavity combination gave reasonable results for ΔG(aq)(2)/pK(...

The OH-radical-induced mechanism of lipid peroxidation, involving hydrogen abstraction followed by O2 addition, is explored using the kinetically corrected hybrid density functional MPWB1K in conjunction with the MG3S basis set and a polarized continuum model to mimic the membrane interior. Using a small nonadiene model of linoleic acid, it is found that hydrogen abstraction preferentially occu...

The hydrolysis processes of two Keppler-type antitumor ruthenium(III) complexes of [TzH][trans-RuCl4(Tz)2] (TzICR) and [2-NH2TzH][trans-RuCl4(2-NH2Tz)2] ((2-NH2)TzICR) have been investigated by using density functional theory (DFT) method, and the solvent effect was also considered and calculated by conductor-like polarizable calculation model (CPCM). The structural characteristics and the deta...

A hydrolysis process of the anticancer drug [ImH][trans-RuCl4(Im)2] (ICR, Im=imidazole) has been investigated using density functional theory (DFT), and the aqueous solution effect has been considered and calculated by the conductor-like polarizable calculation model (CPCM). The stationary points on the potential energy surfaces for the first and second hydrolysis steps (including two different...

Two pyridone derivatives, bearing the pyridinium moiety (1), or dimethylpyridinium (2), have been synthesized and their crystal structures determined. The compounds crystalize in hydrated zwitterionic forms with either two (1·2H2O) four (2·4H2O) water molecules. networks contain different types of clusters, generated into channels, incorporating them network by sandwiching. type channel depends...

Abstract As cheap and renewable sources, the exploitation of biomass resources was great value in phase change energy storage. In this study, hemp stems were converted into biochars with three-dimensional multi-level anisotropic pores through a temperature-controlled charring process, which used as supports for polyethylene glycol (PEG6000) to form shape-stable composite materials (ss-CPCMs). I...