Fused tricyclic organic compounds are an important class of organic electronic materials. In designing molecules for organic electronics, knowing what chemical structure that be used to tune the molecular property is one of the keys that can help to improve the material performance. In this research, we applied machine learning and data analytic approaches in addressing this problem. The energy states (Lowest Unoccupied Molecular Orbital (HOMO), Highest Occupied Molecular Orbitals (LUMO), singlet (Es) and triplet (ET) energy) of more than 10 thousand fused tricyclics are calculated. Corresponding descriptors are also generated. We find that the Coulomb matrix is a poorer descriptor than high-level descriptors in a multilayer perceptron neural network. Correlations as high as 0.95 is obtained using a multilayer perceptron neural network with Mean Absolute Error as low as 0.08 eV. The descriptors that are important in tuning the energy levels are revealed using the Random Forest algorithm. Correlations of such descriptors are also plotted. We found that the higher the number of tertiary amines, the deeper are the HOMO and LUMO levels. The presence of NN in the aromatic rings can be used to tune the ES. However, there is no single dominant descriptor that can be correlated with the ET. A collection of descriptors is found to give a far better correlation with ET. This research demonstrated that machine learning and data analytics in guiding how certain chemical substructures correlate with the molecule energy states.
In the title β-thio-carbonyl compound, C16H16O2S, the carbonyl and meth-oxy O atoms are approximately coplanar [O-C-C-O torsion angle = -18.2 (5)°] and syn to each other, and the tolyl ring is orientated to lie over them. The dihedral angle between the planes of the two rings is 44.03 (16)°. In the crystal, supra-molecular chains are formed along the c axis mediated by C-H⋯O inter-actions involving methine and methyl H atoms as donors, with the carbonyl O atom accepting both bonds; these pack with no specific inter-molecular inter-actions between them.
A series of tripeptide organocatalysts containing a secondary amine group and two amino acids with polar side chain units were developed and evaluated in the direct asymmetric intermolecular aldol reaction of 4-nitrobenzaldehyde and cyclohexanone. The effectiveness of short polar peptides as asymmetric catalysts in aldol reactions to attain high yields of enantio- and diastereoselective isomers were investigated. In a comparison, glutamic acid and histidine produced higher % ee and yields when they were applied as the second amino acid in short trimeric peptides. These short polar peptides were found to be efficient organocatalysts for the asymmetric aldol addition reaction in aqueous media.
The main objective of this paper is to find the optimum operating condition to upgrade the EFB-derived pyrolysis oil (bio-oil) to liquid fuel, mainly gasoline using Taguchi Method. From the analysis that has been done, it is found that the optimum operating condition for heterogeneous catalytic cracking process is at 400 degrees C, 15min of reaction time using 30g of catalyst weight where operating at this condition produced the highest yield of gasoline fraction which is 91.67 wt.%. This observation proves that EFB-derived pyrolysis oil could be upgraded via heterogeneous catalytic cracking to produce gasoline.
Here, we report that long-term stable and efficient organic solar cells (OSCs) can be obtained through the following strategies: i) combination of rapid-drying blade-coating deposition with an appropriate thermal annealing treatment to obtain an optimized morphology of the active layer; ii) insertion of interfacial layers to optimize the interfacial properties. The resulting devices based on poly[4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b;4,5-b']dithiophene-2,6-diyl-alt-(4-(2-ethylhexyl)-3-fluorothieno[3,4-b]thiophene-2-carboxylate-2,6-diyl)] (PBDTTT-EFT):[6,6]-phenyl C71 butyric acid methyl ester (PC71 BM) blend as the active layer exhibits a power conversion efficiency (PCE) up to 9.57 %, which represents the highest efficiency ever reported for blade-coated OSCs. Importantly, the conventional structure devices based on poly(3-hexylthiophene) (P3HT):phenyl-C61 -butyric acid methyl ester (PCBM) blend can retain approximately 65 % of their initial PCE for almost 2 years under operating conditions, which is the best result ever reported for long-term stable OSCs under operational conditions. More encouragingly, long-term stable large-area OSCs (active area=216 cm2 ) based on P3HT:PCBM blend are also demonstrated. Our findings represent an important step toward the development of large-area OSCs with high performance and long-term stability.
In this study, the effect of lecithin (LEC) on the crystallization and gelation of fruit wax (FW) with sunflower oil was researched. A synergistic effect on the gel strength was observed at FW : LEC ratios of 75 : 25 and 50 : 50, compared to the corresponding single component formulations (100 : 0 and 0 : 100). Even below the critical gelling concentration (Cg) of FW, the addition of lecithin enabled gel formation. Lecithin affected the thermal behavior of the structure by delaying both crystallization and gel formation. The phospholipid acted as a crystal habit modifier changing the microstructure of the oleogel, as was observed by polarized light microscopy. Cryo-scanning electron microscopy revealed a similar platelet-like arrangement for both FW as a single oleogelator and FW in combination with LEC. However, a denser structure could be observed in the FW : LEC oleogelator mixture. Both the oil-binding capacity and the thixotropic recovery were enhanced upon lecithin addition. These improvements were attributed to the hydrogen bonding between FW and LEC, as suggested by Raman spectroscopy. We hypothesized that lecithin alters the molecular assembly properties of the FW due to the interactions between the polar moieties of the oleogelators, which consequently impacts the hydrophobic tail (re)arrangement in gelator-gelator and solvent-gelator interactions. The lipid crystal engineering approach followed here offered prospects of obtaining harder self-standing structures at a lower oleogelator concentration. These synergistic interactions provide an opportunity to reduce the wax concentration and, as such, the waxy mouthfeel without compromising the oleogel properties.
Patches has recently emerged and attracting more attention for its versatility in many areas such as cosmetic, pharmaceutical and medical. Patches can either be used to administer selected drug to skin or deliver some beneficial ingredients for cosmetic purposes. With that, as polymer is used as the matrix for patches, the polymer selected must be non-toxic, have adhesive property and non-irritative to the skin. Currently, synthetic polymer had been used as the matrix. However, as time passes, people are more concern with the environment, therefore biopolymer is chosen over synthetic polymer as they are degradable and also safe to use. Nowadays, as consumers are demanding for a more effective product that is not only good for appearance but also the health of the skin, studies had been done on many kinds of active ingredient that will give the best effect to the skin. Thus in this paper, patches made up of different combinations of polymer and active ingredients, as well as fabrication method currently used to produce patches will be discussed.
The properties of a composite material depend on its constituent materials such as natural biopolymers or synthetic biodegradable polymers and inorganic or organic nanomaterials or nano-scale minerals. The significance of bio-based and synthetic polymers and their drawbacks on coating film application is currently being discussed in research papers and articles. Properties and applications vary for each novel synthetic bio-based material, and a number of such materials have been fabricated in recent years. This review provides an in-depth discussion on the properties and applications of biopolymer-based nanocomposite coating films. Recent works and articles are cited in this paper. These citations are ubiquitous in the development of novel bionanocomposites and their applications.
This paper shows the effect of the dimensions of nanowires on threshold voltage, ON/OFF current ratio, and sub-threshold slope. These parameters are critical factors of the characteristics of silicon nanowire transistors. The MuGFET simulation tool was used to investigate the characteristics of a transistor. Current-voltage characteristics with different dimensions were simulated. Results show that long nanowires with low diameter and oxide thickness tend to have the best transistor characteristics.
New solid acid catalyst consisting of zirconium sulfate (ZS) supported on a pure-HMS hexagonal mesoporous material (HMS) have been prepared and characterized. This heterogeneous catalyst is able to make a contribution to the field of acid catalyst involving bulky organic molecules. XRD analysis shows that ZS is intact after impregnated on HMS surface and formed finely dispersed species. No ZS crystal phase was developed even at ZS loadings as high as 40 wt %. The occurrence of chemical interaction between ZS and HMS was observed by XPS analysis. Further, XRF results demonstrated that there is no leaching of ZS elements after impregnation. This study shows that ZS can be impregnated on HMS and would be a promising solid acid catalyst for acid-type reactions espcially invovling bulky organic molecuels.
Exposure to organic solvent during work activities has been known to be associated with significant clinical conditions such as peripheral neuropathy and neurobehavioral changes. Three reported cases of peripheral neuropathy most likely due to exposure to chronic organic solvent were reported recently in Bentong Malaysia. These cases showed a compatible clinical history, occupational history, examination and neurological study that link with peripheral neuropathy due to organic solvent poisoning. Proper education and training with review of engineering control measures are among preventive and corrective measures recommended. More comprehensive study in order to establish significant causal-effect relationship as documented evidence is recommended.
In this study, graphene oxide (Go) filled epoxy nanocomposites were prepared using hot pressed method. The GO was produced using modified Hummers' method. The produced GO at different compositions (0.1, 0.3 and 0.5 wt%) were mixed with epoxy before the addition of hardener using ultra-sonication. The produced epoxy nanocomposites were characterized in terms of mechanical and thermal properties. The mechanical properties of the nanocomposites were significantly enhanced by the addition of GO. About 50% of increment in the flexural strength of the composite sample filled with 03 wt% of GO as compared to the neat epoxy sample. However, only slight improvement in the impact strength of the composite were obtained by adding 0.1 wt% of GO.
Nanocomposite thin films of chitosanlgraphene oxide (cs/Go) and chitosanl EDTA-GO (CSIEDTA-GO) were prepared by environmental friendly method and the properties were compared. The experimental results showed fine dispersion of GO and EDTA-GO in CS matrix and some interaction occur between the filler and the CS matrix that leads to better distribution of stress transfer. At 0.5 wt. %, both CSIGO and CSIEDTA-GO experienced maximum tensile stress by 51 and 71% compared with CS. Moreover, the elongation at break for both nanocomposites increases and the amount of filler increases.
Humic acid (HA) is a complex organic compound made up of small molecules. A variety of raw materials are used to manufacture HA, due to which the structure and composition of HA vary widely. In this study, nitric acid oxidation of two coal samples from Lakhra (Pakistan) was followed by HA extraction using 2.5, 3.0 and 3.5% KOH solutions. The impact of different operating parameters such as; the effect of KOH concentrations, KOH-coal proportion, extraction time and pH range influencing the HA extraction efficiency was optimally investigated. Commercial HA applications possess numerous challenges, including valuable applications and sub-optimal extraction techniques. A significant limitation of conventional experimental methods is that they can only investigate one component at a time. It is necessary to improve the current processing conditions, this can only be achieved by modelling and optimization of the process conditions to meet market demands. A comprehensive evaluation and prediction of HA extraction using Response Surface Methodology (RSM) are also being reported for the first time in this study. The maximum HA extraction efficiency of 89.32% and 87.04% for coal samples 1 and 2 respectively was achieved with the lowest possible pH of 1.09 (coal sample 1) and 1(coal sample 2), which is remarkably lower as compared to those reported in the literature for conventional alkaline extraction process. The model was evaluated for two coal samples through the coefficient of determination (R2), Root Means Square Error (RMSE), and Mean Average Error (MEE). The results of RSM for coal sample 1 (R2 = 0.9795, RMSE = 4.784) and coal sample 2 (R2 = 0.9758, RMSE = 4.907) showed that the model is well suited for HA extraction efficiency predictions. The derived humic acid from lignite coal was analyzed using elemental analysis, UV-Visible spectrophotometry and Fourier-transformed infrared (FTIR) spectroscopy techniques. Scanning Electron Microscopy (SEM) was applied to analyze the morphological modifications of the extracted HA after treatment with 3.5% KOH solution. For agricultural objectives, such as soil enrichment, enhancing plant growth conditions, and creating green energy solutions, this acquired HA can be made bioactive. This study not only establishes a basis for research into the optimized extraction of HA from lignite coal, but it also creates a new avenue for the efficient and clean use of lignite.
To enhance the potential of activated carbon (AC), iron incorporation into the AC surface was examined in the present investigations. Iron doped activated carbon (FeAC) material was synthesized and characterized by using surface area analysis, energy dispersive X-ray (EDX), temperature programmed reduction (TPR) and temperature programmed desorption (TPD). The surface area of FeAC (543 m(2)/g) was found to be lower than AC (1043 m(2)/g) as a result of the pores widening due to diffusion of iron particles into the porous AC. Iron uploading on AC surface was confirmed through EDX analysis, showing up to 13.75 wt.% iron on FeAC surface. TPR and TPD profiles revealed the presence of more active sites on FeAC surface. FeAC have shown up to 98% methylene blue (MB) removal from the aqueous media. Thermodynamic parameters indicated the spontaneous and exothermic nature of the sorption processes.
It was found that with replenishment, powdered activated carbon (PAC) in the membrane bioreactor (MBR) would develop biologically activated carbon (BAC) which could enhance filtration performance of a conventional MBR. This paper addresses two issues (i) effect of PAC size on MBR (BAC) performance; and (ii) effect of sludge retention time (SRT) on the MBR performance with and without PAC. To interpret the trends, particle/floc size, concentration of mixed liquor suspended solid (MLSS), total organic carbon (TOC), short-term filtration properties and transmembrane pressure (TMP) versus time are measured. The results showed improved fouling control with fine, rather than coarse, PAC provided the flux did not exceed the deposition flux for the fine PAC. Without PAC, the longer SRT operation gave lower fouling at modest fluxes. With PAC addition, the shorter SRT gave better fouling control, possibly due to greater replenishment of the fresh PAC.
LOD and LOQ are two important performance characteristics in method validation. This work compares three methods based on the International Conference on Harmonization and EURACHEM guidelines, namely, signal-to-noise, blank determination, and linear regression, to estimate the LOD and LOQ for volatile organic compounds (VOCs) by experimental methodology using GC. Five VOCs, toluene, ethylbenzene, isopropylbenzene, n-propylbenzene, and styrene, were chosen for the experimental study. The results indicated that the estimated LODs and LOQs were not equivalent and could vary by a factor of 5 to 6 for the different methods. It is, therefore, essential to have a clearly described procedure for estimating the LOD and LOQ during method validation to allow interlaboratory comparisons.
The paper reports on the performance of chromium or/and copper supported on H-ZSM-5(Si/Al = 240) modified with silicon tetrachloride (Cr1.5/SiCl4-Z, Cu1.5/SiCl4-Z and Cr1.0Cu0.5/SiCl4-Z) as catalysts in the combustion of chlorinated VOCs (Cl-VOCs). A reactor operated at a gas hourly space velocity (GHSV) of 32,000 h(-1), a temperature between 100 and 500 degrees C with 2500 ppm of dichloromethane (DCM), trichloromethane (TCM) and trichloroethylene (TCE) is used for activity studies. The deactivation study is conducted at a GHSV of 3800 h(-1), at 400 degrees C for up to 12 h with a feed concentration of 35,000 ppm. Treatment with silicon tetrachloride improves the chemical resistance of H-ZSM-5 against hydrogen chloride. TCM is more reactive compared to DCM but it produces more by-products due to its high chlorine content. The stabilization of TCE is attributed to resonance effects. Water vapor increases the carbon dioxide yield through its role as hydrolysis agent forming reactive carbocations and acting as hydrogen-supplying agent to suppress chlorine-transfer reactions. The deactivation of Cr1.0Cu0.5/SiCl4-Z is mainly due to the chlorination of its metal species, especially with higher Cl/H feed. Coking is limited, particularly with DCM and TCM. In accordance with the Mars-van Krevelen model, the weakening of overall metal reducibility due to chlorination leads to a loss of catalytic activity.
In this study, the removal of natural organic matter (NOM) using coconut fiber (CF) and palm oil fiber (POF) was investigated. Preliminary analysis was performed using a jar test for the selection of optimal medium before the fabricated column model experiment. The equilibrium studies on isotherms and kinetic models for NOM adsorption were analyzed using linearized correlation coefficient. Results showed that the equilibrium data were fitted to Langmuir isotherm model for both CF and POF. The most suitable adsorption model was the pseudo-first-order kinetic model for POF and pseudo-second-order kinetic model for CF. The adsorption capacities achieved by the CF and POF were 15.67 and 30.8 mg/g respectively. Based on this investigation, it can be concluded that the POF is the most suitable material for the removal of NOM in semi polluted river water.
The complex nature of natural organic matter (NOM), and the impact of this matter on drinking water quality have necessitated the characterization studies of NOM. A fluorescence technique for the characterization of NOM in Malaysian river water is reported. Water samples from several river sampling sites were collected and concentrated using a low-pressure reverse osmosis (LPROM). Solid phase extraction (SPE) using C18 extraction cartridges were used to fractionate the water samples into humic and non-humic fractions. To differentiate and classify various types of humic substances, fluorescence was applied in emission, excitation and in synchronous-scan modes. A synchronous spectral profile was found to be able to differentiate humic and fulvic acids better than the emission or excitation spectra. Synchronous excitation spectra showed different spectral patterns for the water samples due to different origin. All water samples showed the presence of both fulvic and humic acids.