Developing Innovative Cement Composites Containing Vine Shoot Waste and Superplasticizers.

The expansion of the construction industry requires large quantities of construction materials; therefore, the utilization of alternative raw materials that reduce the environmental impact and enhance the quality of the construction materials has received increasing interest. The comparative performance of 1% Dynamon SR3 or Dynamon SR41 superplasticizers on the properties of cement paste with 1 wt.% vine shoot waste addition (VSW) was investigated after 28 days using Fourier-transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDX), and solid-state 27Al and 29Si nuclear magnetic resonance (NMR) spectroscopy. VSW does not delay the formation of calcium hydroxide and C-S-H and a slight decrease of the -OH band in samples containing superplasticizers, suggesting that free lime is converted to carbonates. The highest degree of crystallinity was remarked for the samples with superplasticizers. The structure of the cement paste with VSW and superplasticizers was corroborated with mechanical properties, showing increased strength in using VSW and superplasticizers. The results showed that adding 1% VSW and superplasticizers does not change the performance of the cement paste but reduces the water-cement ratio. The combination of VSW and superplasticizers led to cement composite with improved structural and mechanical properties suitable for construction.

Growth of Hybrid Perovskite Crystals from CH3NH3PbI3-xClx Solutions Subjected to Constant Solvent Evaporation Rates.

In this work, we subjected hybrid lead-mixed halide perovskite (CH3NH3PbI3-xClx) precursor inks to different solvent evaporation rates in order to facilitate the nucleation and growth of perovskite crystals. By controlling the temperature of perovskite solutions placed within open-air rings in precise volumes, we established control over the rate of solvent evaporation and, thus, over both the growth rate and the shape of perovskite crystals. Direct utilization of diluted lead-mixed halide perovskites solutions allowed us to control the nucleation and to favor the growth of only a low number of perovskite crystals. Such crystals exhibited a clear sixfold symmetry. While crystals formed at a lower range of temperatures (40-60 °C) exhibited a more compact dendritic shape, the crystals grown at a higher temperature range (80-110 °C) displayed a fractal dendritic morphology.

Enhancing Photoluminescence Quenching in Donor-Acceptor PCE11:PPCBMB Films through the Optimization of Film Microstructure.

We show that a precise control of deposition speed during the fabrication of polyfullerenes and donor polymer films by convective self-assembly leads to an optimized film microstructure comprised of interconnected crystalline polymer domains comparable to molecular dimensions intercalated with similar polyfullerene domains. Moreover, in blended films, we have found a correlation between deposition speed, the resulting microstructure, and photoluminescence quenching. The latter appeared more intense for lower deposition speeds due to a more favorable structuring at the nanoscale of the two donor and acceptor systems in the resulting blend films.

Characterization and Discrimination of Gram-Positive Bacteria Using Raman Spectroscopy with the Aid of Principal Component Analysis.

Raman scattering and its particular effect, surface-enhanced Raman scattering (SERS), are whole-organism fingerprinting spectroscopic techniques that gain more and more popularity in bacterial detection. In this work, two relevant Gram-positive bacteria species, Lactobacillus casei (L. casei) and Listeria monocytogenes (L. monocytogenes) were characterized based on their Raman and SERS spectral fingerprints. The SERS spectra were used to identify the biochemical structures of the bacterial cell wall. Two synthesis methods of the SERS-active nanomaterials were used and the recorded spectra were analyzed. L. casei and L. monocytogenes were successfully discriminated by applying Principal Component Analysis (PCA) to their specific spectral data.

Crystal Structure and Desolvation Behaviour of the Tadalafil Monosolvates with Acetone and Methyl Ethyl Ketone.

Crystal structures of Tadalafil (TDF) monosolvated forms with acetone (ACE) and methyl ethyl ketone (MEK) were determined by single-crystal X-ray diffraction in which same persistent chains of TDF molecules are present as in the reported structures. The solvates crystallize in a higher orthorhombic symmetry than the known forms with monoclinic structures. Weak interactions between TDF and solvent molecules are present in both solvates, leading to slight conformational distortions of TDF molecules. The MEK solvate showed slightly higher stability than the ACE solvate, regardless of their highly similar molecular conformations and crystal packing. Desolvation into anhydrous TDF was achieved by heating, exposure to temperature and relative humidity and by mechanical stress. The high solubility of TDF in ACE and MEK solvents combined with the ease of desolvation of the resulting solvated forms indicates the viability of the solvates use as intermediates in the TDF crystallization process.

Detection of thiabendazole applied on citrus fruits and bananas using surface enhanced Raman scattering.

Thiabendazole (TBZ) is a chemical fungicide and parasiticide largely used in food industry against mold and blight in vegetables and fruits during transportation and long term deposit. We investigated the possibility to detect and monitor the TBZ from the chemically treated bananas and citrus fruits available on Romanian market, using surface enhanced Raman spectroscopy (SERS) with a compact, portable, mini-Raman spectrometer. To assess the potential of the technique for fast, cheap and sensitive detection, we report the first complete vibrational characterization of the TBZ in a large pH and concentration range in conjunction with the density functional theory (DFT) calculations. From the relative intensity of the specific SERS bands as a function of concentration, we estimated a total amount of TZB as 78 mg/kg in citrus fruits, 13 times higher than the maximum allowed by current regulations, whereas in banana fruit the value was in the allowed limit.

Vibrational spectroscopic and DFT study of trimethoprim.

Structural investigations by different vibrational spectroscopic methods: FTIR, FT-Raman and surface-enhanced Raman scattering (SERS) spectroscopy, as well as density functional theory (DFT) calculations were performed on trimethoprim (5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine). A reliable assignment of vibrational IR, Raman and SERS bands was possible by a proper choice of model used in quantum chemical calculations. Based on SERS spectrum analysis it is shown that the molecule is adsorbed on the silver surface through the pyrimidine ring, in a perpendicular orientation. Two theoretical models were used in order to simulate the silver surface and the interaction with trimethoprim molecule, the accuracy of the models being evaluated by comparing the predicted bands position of the two complexes with the SERS result.

Theoretical compartment modeling of DCE-MRI data based on the transport across physiological barriers in the brain.

Neurological disorders represent major causes of lost years of healthy life and mortality worldwide. Development of their quantitative interdisciplinary in vivo evaluation is required. Compartment modeling (CM) of brain data acquired in vivo using magnetic resonance imaging techniques with clinically available contrast agents can be performed to quantitatively assess brain perfusion. Transport of (1)H spins in water molecules across physiological compartmental brain barriers in three different pools was mathematically modeled and theoretically evaluated in this paper and the corresponding theoretical compartment modeling of dynamic contrast enhanced magnetic resonance imaging (DCE-MRI) data was analyzed. The pools considered were blood, tissue, and cerebrospinal fluid (CSF). The blood and CSF data were mathematically modeled assuming continuous flow of the (1)H spins in these pools. Tissue data was modeled using three CMs. Results in this paper show that transport across physiological brain barriers such as the blood to brain barrier, the extracellular space to the intracellular space barrier, or the blood to CSF barrier can be evaluated quantitatively. Statistical evaluations of this quantitative information may be performed to assess tissue perfusion, barriers' integrity, and CSF flow in vivo in the normal or disease-affected brain or to assess response to therapy.