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Best Paper Awards 2017

Best Research Paper

Asst. Prof. Chandi Charan Malakar & Ms. Richa Gupta
National institute of Technology - Manipur

Prof. Meng-Hui Li
Chung Yuan Christian University

Best Student Paper

Mr. Zhao Yang & Prof. Bing H Chen
Xiamen University

Best Paper Awards 2016

Best Research Paper

Dr. Sanjida Halim Topa
Swinburne University of Technology

Best Student Paper

Mr. Caidric Gupit
Institute of Chemistry, University of the Philippines - Diliman

Mr. Mark Neil Tolentino
Institute of Chemistry, University of the Philippines - Diliman


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Selected Paper Submissions for Oral Presentation at CCECP 2018

This work reported a well dispersed copper-based catalysts prepared by a modified ammonia evaporation method with ordered mesoporous silica (OMS) as the precursor of the support. During the aging stage, the lower pH value of the precursor solution can protect the destruction of ordered mesoporous structure of OMS, which plays an important role in homogeneous pre-distributing copper precursor in the support. So that more copper phyllosilicate or surface Cu-O-Si species could be produced during the ammonia evaporation stage, resulting in large surface areas of both Cu0 and Cu+ species in the final catalysts (shown in Figure 1). The catalysts with various copper loading were systematically characterized and applied in the hydrogenation of dimethyl oxalate (DMO) to ethylene glycol (EG). An excellent low-temperature catalytic performance and stability were achieved on 20Cu/OMS with EG selectivity of 98.2% at 453K, due to the superior surface areas of both Cu0 and Cu+, as well as the highest ratio of Cu+/ (Cu0+Cu+). The catalytic activity was strongly dependent on the amount of Cu0 or Cu+, indicating that both Cu0 and Cu+ are the active sites for the DMO hydrogenation. The space time yield of EG (STYEG) presented a positive correlation with the copper surface areas, especially Cu0 species. This novel approach showed prospective future in well fabricating high efficient industrial catalyst.
Annual world rice (Oryzae sativa ) production is about 618 million metric tons (In year 2005). For every ton of grain harvested, about 1.35 ton of rice straw remains in the field. Rice straw has a high potential as a source of lignocellulosic biomass because of the high yield of rice straw per hectare. It can be handled by new processes to manufacture cellulosic fibers, lignin, furfural and other by products. Delignification (pulping) reaction of rice Straw was carried out in small stainless steel air tight jars placed in lab digester at controlled temperature. Acetic acid was used as main chemical and H2SO4 was used as catalyst. The unbleached pulp was bleached by DED bleaching sequence. Decorative laminates are typically comprised of an assembly of three layers; a core layer, a print layer and a surface layer. Decorative laminates, particularly high pressure laminates, find utility in manufacture of furniture, kitchen counter tops, table tops, store fixtures, wall paneling, partitions, doors, bathroom and kitchen work surfaces and wall paper. Inert filler materials (TiO2, CaCo3, Clay etc.) are used in the paper core sheets to give high opacity, mechanical strength and surface properties. TiO2 is particularly useful as filler because of its high optical scattering power resulting from its high refractive index. Titanium dioxide is relatively expensive compared to other fillers that are used in the paper industry, but its optical properties produces high degree of opacity and brightness in the core sheet and the resulting decorative laminates. The brightness of unbleached paper (made of received pulp) is 26 - 27 % ISO (measured at 457 nano meters). The opacity of paper is 98%, which is very high and good for several grades.The burst index and tear index of sample paper is 0.6 -0.65 Kpa.m2/g and 4.5 - 4.7 mN.m2/g respectively.
Fe-doped TiO2 with varying amounts of Fe (0.5 - 5 wt%) are prepared by impregnation and the Fe-doped TiO2 catalysts were modified with g-C3N4 by a solid-state dispersion method. The presence of finely dispersed Fe3+ and g-C3N4 expanded photoresponse of TiO2 into the visible region on impregnation of Fe3+ and fine dispersion of g-C3N4 on the surface layers of TiO2. The hydrogen production rate from solar light-induced photocatalysis can be significantlygreatly increased by coupling g-C3N4 with the above Fe-doped TiO2, and the 1 wt% Fe-doped TiO2 with g-C3N4 composite has high photoactivity and shows excellent photo stability for hydrogen production under solar light irradiation, about 17 times higher than that of the bare TiO2. Structures involving charge separation retard the carrier recombination and improve photoactivity.
Chemical separation constitutes about 40-70% of capital and operating costs in the chemical industries. Apart from traditional energy-intensive separation techniques such as distillation, membrane technology has proven to offer many benefits for chemical separations. In this context, organic solvent nanofiltration (OSN) has emerged as an attractive separation technique for solvent recovery and reuse. While molecular simulation studies for membrane filtration has been reported in the aqueous systems, there is a lack of such study for non-aqueous systems which is fundamental to OSN. Herein, we report a non-equilibrium molecular dynamics simulation study for OSN through polymer membranes. Particularly, we consider the polymers of intrinsic microporosity (PIM-1) that are a new class of glassy polymers and potentially interesting for separation. The predicted permeabilities of several solvents (methanol, ethanol, acetone) are found to agree well with available experimental data, and being inversely proportional to solvent viscosity as observed in many experimental studies. From the analysis of radial distribution functions, solvent/polymer interactions are elucidated. This simulation study provides microscopic insights solvent permeation in polymer membranes and would facilitate the development of new membranes for OSN.
Membrane separation is a technically feasible and economically viable technology in a wide variety of industrial applications such as air and hydrogen purification, carbon dioxide capture from coal power plant and natural gas upgrading. Molecular crystals of dipeptides with a high density of uniform open channels have received growing interest as membranes for gas separation. Particularly, crystalline hydrophobic dipeptides of Val-Ala (VA) class can form one-dimensional nanoporous pores with average size ranging from 0.37 to 0.50 nm. In this work, molecular simulations have been performed to investigate CO2/N2 and CO2/CH4 separations through eight membranes composed of Ala-Val (AV), Val-Ala (VA), Ala-Ile (AI), Ile-Ala (IA), Val-Ile (VI), Ile-Val (IV), Val-Val (VV) and Leu-Ser (LS) dipeptides. To mimic practical constant-pressure-gradient separation processes, gas molecules in the permeate side were removed every 300 ps, while a certain number of molecules were added into the feed side. At room temperature and a feed pressure of 6 bar, CO2/N2 and CO2/CH4 selectivities are up to 73.6 in VI and 120.5 in AI, respectively. Moreover, VI, AI, VA, LS and AV exhibit separation performance above the Robeson upper bound. For IA and IV, gas molecules are difficult to pass through because of their small pore size and relatively high helicity. To furthermore investigate CO2/N2 separation at a low pressure close to industrial operative condition, gas permeation was also tested at 1 bar. By comparing the separation performance of VI and LS, good selectivity can be preserved in the former with a small pore size but not in the latter with a large pore size. This is attributed to the unsaturated adsorption of CO2 in the latter. This simulation study provides microscopic insights into gas separation in dipeptide crystals and suggests the potential of dipeptides especially VI as membranes for CO2 separation.
Organic solvents are intensively used in chemical industry, and the separation and recovery of solvents accounts for a significant portion of energy consumption and capital cost in many chemical processes. Switching solvent recovery process from traditional distillation to membrane nanofiltration could reduce the energy cost and carbon emission to a large extent. In this study, molecular dynamics simulations have been conducted to investigate the permeation process of two organic solvents (methanol and ethanol) via three zeolitic imidazolate framework (ZIF) membranes, namely ZIF-25, -71 and -96. These ZIFs have a RHO topology with windows of around 5 Å and cages of around 17 Å. Both solvents show good flux via the ZIF membranes. In all three ZIF membranes, methanol permeates faster than ethanol due to a smaller molecule size and a lower viscosity. The chemical properties of the inner membrane surface plays an important role in the permeation process. ZIF-25 membrane exhibits the highest flux and permeability for both solvents due to its hydrophobic nature, despite it’s the smallest window size among the three ZIFs; whereas ZIF-96 membrane shows the lowest flux due the strong interaction between its highly hydrophilic surface and solvent. This molecular simulation study provides microscopic insights into the permeation behavior of solvent molecules in the ZIF membranes, suggests that ZIFs are potential materials for organic solvent recovery.
In present work, bisphenol-A based polyol was synthesized by melt condensation polymerization with dimethylol propanoic acid. The polyol was characterized by FTIR, NMR. Their thermal properties were characterized by TGA and DSC. The polyurethane was prepared by reaction with polyol and isophorone diisocyanate in various OH: NCO molar ratios. These polyurethanes were used in coating applications on mild steel panel and glass plate. The coatings were characterized by gloss, cross cut adhesion, corrosion by emersion test in HCl, NaCl, NaOH and Water.
The deep oxidation of CO-CH4 mixture was investigated over NiCo2O4, K-NiCo2O4, Pd-NiCo2O4 and K-Pd-NiCo2O4 catalysts. The promoters doping in the spinel catalyst was optimized which revealed 2wt % K and 0.1 wt % Pd were the best compositions for the oxidation reaction. The catalysts were prepared by co-precipitation of basic carbonates of Ni and Co followed by doping of the promoters and reactive calcination in 4.5% CO-air environment. The catalysts were characterized by XRD, TPR, XPS, BET, and SEM-EDX. The oxidation of said mixture was performed in a fixed-bed-tubular-reactor under following conditions: 500mg catalyst, 1.5%CO, 1.5%CH4, 100ml/min. total gas flow-rate and at atmospheric pressure. The catalysts were highly selective for CO2 formation as no other byproduct of the oxidation reaction was detected under the conditions studied. The characterization demonstrated that doping of promoters improved the catalyst reducibility and changed redox properties, resulting in a higher catalytic performance. The performance of K-Pd-NiCo2O4 catalyst was the best for total oxidation of CO-CH4 mixture at ~320oC. The performance of K-doped catalyst (342oC) for the complete combustion of the mixture was within Pd-doped (335 oC) and un-doped (350oC) catalysts. The activity order of the catalysts was as follows: K-Pd-NiCo2O4 > Pd-NiCo2O4 > K-NiCo2O4> NiCo2O4.
Poly(ethylene glycol)-stabilized iron oxide magnetic nanoparticles were synthesized via co-precipitation of ferric and ferrous cations. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) images revealed that the nanoparticles possess spherical morphology with size ranging from 10-20 nm. Magnetic susceptibility analysis via vibrating sample magnetometry (VSM) shown that the synthesized powders displayed highly magnetic behavior with saturation values of 67.92 emu/g (IOMNPs) and 63.82 emu/g (PEG-stabilized IOMNPs). Re-dispersion of the magnetic powders into aqueous media resulted to colloidal particles with hydrodynamic diameters of 78.02 nm and 73.95 nm and zeta potential values -29.3 mV and -33 mV for the IOMNPs and PEG-stabilized IOMNPs respectively. These data show that the nanoparticles could be used as potential targeted drug delivery material due to its nanometer-range size, solution stability and magnetic property.
This paper presents the modeling and simulation of a thermally coupled reactive distillation column using ASPEN PLUS simulator for the production of biodiesel via esterification reaction (lauric acid and methanol) and transesterification reaction (triolein and methanol). Simulation has been carried out for the two distillation processes. In the first process, reactive distillation without using thermal coupling in which the alcohol recovery column follows the reactive distillation column and the second process is thermally-coupled reactive distillation process in which the reactive distillation and alcohol recovery columns are thermally coupled. Thermally coupled reactive distillation processes allow to interconnect vapor and liquid streams between the two columns thus eliminating the reboiler or condenser or both which results in less consumption of energy. In the present study, the reactive distillation with thermal coupling process reduces the energy consumption by 16.45% for the esterification reaction and 15.76% for the transesterification reaction. So, it requires less energy and uses one less condenser or reboiler which results in lower capital investment and operating cost as compared with the reactive distillation column without using thermal coupling process.
In this research paper, prediction of heat transfer coefficient of R11 in micro and mini-channels has been made by the developed support vector regression (SVR) soft computing model with the independent input parameters being: mass flux, pressure, heat flux and vapor fraction. Based on the statistical evaluation parameters the developed SVR-based model is compared with a trained artificial neural networks (ANN) model. The coefficient of determination (R2) for ANN and SVR-based model are 0.7709 and 0.9929 while the average absolute relative error (AARE) are obtained as 38.79% and 5.82% respectively. Thus, SVR model based on structural risk minimization (SRM) principle is observed to be superior in comparison to ANN and is the most accurate, precise, and highly generalized.
A simple and practicable process for reclaiming the valuable materials from the spent lithium manganese dioxide (Li-MnO2) primary batteries to prepare LiMn2O4 electrode material is presented. After the dismantling of battery, the steel shell, aluminum current collector, tab, separator, and sealing materials are directly recycled from the dismantled substances through transient decompression, washing, magnetic separation, filtrating, and sieving operation, respectively. The content of Li and Mn elements in positive powder are accurately measured by ICP-AES. Then add lithium oxalate or manganese dioxide to the positive powder. Suitable amount should be added according to chemical formula(LiMn2O4). Afterwards, spinel LiMn2O4 is prepared by solid-state method with these compounds. The structure and electrochemical properties of as-prepared spinel LiMn2O4 are characterized by X-ray diffraction, scanning electron microscope and battery-testing unit. The results showed that the prepared LiMn2O4 are spinel phase and good crystalline, the particles of that are small and distribution uniformity. The second charge and discharge capacities are 113.4 and 102.3 mAh•g-1, respectively. The capacity still maintained 90 % after 100 cycles at 25 ◦C. It is considered that the approach outlined is eco-friendly and is available for Li-MnO2 battery or battery materials manufacturers to recycle the waste batteries. The method is feasible for the reclaiming of scrapped Li-ion battery by extension.
Air pollution is apparently one of the principal problems daily encountered by the society that could possibly affect human health and ecological balance. However, awareness and appreciation regarding its current status and effects may have been little due to humanity’s busy lifestyle as well as work necessities. Major air pollutants include carbon monoxide and particulate matter which can be produced from incomplete combustion of organic fuel. Sources may include vehicular emissions, biomass burning, cigarette smoking and industrial sources. In this regard, this study aimed to develop and calibrate low-cost, portable/wearable carbon monoxide (CO) and particulate matter (PM) sensor kits for crowdsourced sensing measurements as an interactive approach to air quality awareness.
Fischer-Tropsch (FT) diesel and kerosene are great possibilities to increase the share of renewable energy consumed by transportation without changes in fuel distribution, fuel storage systems and engine technology. In addition, renewable H2 produced from surplus renewable electricity and water electrolysis has a high potential to increase the share of renewables within the transportation sector. To use H2 produced by surplus wind energy combined with biomass-derived syngas the project team designed the Winddiesel technology [1,2]. Within this work, experiments with a laboratory scale FT plant were conducted to evaluate the applicability of syngas load changes for the slurry bubble column reactor (SBCR). Pressure and temperature were kept constant. The Experiments showed that load changes did not influence product selectivity, CO-conversion and temperature distribution inside the SBCR.
Hydrogen production from dual fluidized bed (DFB) gasification of biomass has the potential to help to fulfill the aims of the UN and EU to reduce fossil fuel demand. To investigate the production of hydrogen from biomass a research plant producing 3 Nm3 of hydrogen per hour was set up. First results showed the possibility to produce hydrogen from biomass with a purity of more than 99.99 %. However, techno economic analyze showed the need to reduce consumables. Therefor temperature swing adsorption (TSA) was investigated as an alternative to a biodiesel scrubber. First results show the possibility of using a TSA in the process chain. Nevertheless, extensive experiments have to be done to get enough knowledge of the long term stability and possible cost reduction.
The objective of this research is to investigate the moisture migration and heat transfer in a big bag of sugar numerically to avoid the caking of sugar during transportation. By using the GAB model for water sorption isotherm on sugar with the temperature dependence considered with the Arrhenius type relationship of the correction factor and the enthalpic interaction of the monolayer water and sugar, the numerical analysis of moisture and temperature profiles during transportation was conducted. When comparing the results with an inflection point of water sorption isotherm which indicated the liquid bridging point, the initial moisture content and temperature of sugar were found to be the important factors of liquid bridging and, hence, caking of sugar. It was observed that no liquid bridging occurred when the initial moisture content was lower than 0.03% w/w while the liquid bridging of entire sugar in a big bag was predicted for the initial moisture content of 0.04% w/w at the initial temperature of 40C.
In Morocco, where semi-arid climate is dominant, the supply of industrial and drinking water is provided primarily by surface water. Morocco has currently 118 multi-purpose dams. If the construction of these works was a necessity to ensure the water essential to our country in all seasons, it is impartial to control and protect the quality of running water.
Exploring and improvement of biodiesel preparation from non-edible vegetable oil is one of the efficacious ways to answer limited amount of traditional raw of higher prices. The main intention of this study is to optimize the biodiesel production process variables (lauric acid to methanol molar ratio, reaction temperature, reaction time and PE-Si catalytic material loading) of a biodiesel (methyl laureate) derived from lauric acid. Therefore, in the present work, silanol anchored sulfonic acid mediated polyol composite was prepared via chlorosulfonation of pentaerythritol and employed as an environmentally benign catalyst for single step conversion of lauric acid to fuel grade esters via esterification reaction. The catalyst was characterized by TGA–DSC, XRD, TPD-NH3, FT-IR, SEM, and BET surface area analysis. Whereas, the synthesized methyl laureate was clearly characterized by FT-IR, 1H-NMR and 13C-NMR spectroscopic techniques. It has been evidenced from experimental results, the best conditions to develop efficient process for the synthesis of methyl laureate via esterification of lauric acid within selected framework are, 1:10 lauric acid to methanol molar ratio, 5 % catalyst (w/w), 120 °C reaction temperature and 9 h reaction time for the 96.19 % yield of methyl laureate. In addition, the fuel properties of fuel grade esters were measured and compared with ASTM fuel standards. Furthermore, being a heterogeneous in nature, PE-Si composite catalyst can be easily recovered from reaction mass and reused four times after simple recovery and reactivation.
Engineering programs are currently required by the Accreditation Board of Engineering and Technology (ABET) to demonstrate that one of the educational outcomes achieved by the program’s students understands professional and ethical responsibility. This has been articulated to include demonstrating an understanding of intellectual property types and their importance, the consequences of poor work quality, the potential consequences of unethical behaviour and what to do when confronted with unethical activities. In this paper, we report on the development of an Ethics in Engineering module that is offered to both the freshman and the seniors in our undergraduate program. The ethics module occupies two 80-minute lecture periods out of 30 total periods in the courses, and students are required to conduct an ethical assessment of an engineering situation. In the assignment at the freshman level, students are presented with three scenarios that pose potential ethical dilemmas, and students work in teams of three to conduct an ethical assessment and write a two to three page report on this assessment. At the freshman level, students are provided an introduction to various systems of ethics and do an exercise focused on assessing the “ethicality” of several problematic scenarious replete with one or more ethical dilemmas. Using an ethical evaluation rubric that they are provided, the student teams then discuss the cases they have been assessing and evauating, and then work to develop an ethical assessment of the situation that willl identify what is unethical, provide an assessment of the options that are available, and then work together to develop recommendations on the correct course of action. At the senior level, students work in teams to identify a real world engineering situation, either one that they can find in the historical engineering disaster record or one the team can substantively conceptualize (imagined but with real world data and scenario), and develop a three to four page paper that reports on the situation, explains clearly what is happening, what is unethical about what is happenning, and develops, through a rationale and ethical argument, a recommendation for a course of action. For the department, these two ethics modules serve a significant component of our Self-Study report demonstrating student achievement of the ABET outcome on our student’s understanding of professional and ethical responsibility.
Paracetamol is an anti-inflammatory drug. It is one of the most widely used analgesic and antipyretic drugs around the globe. It has both merits and demerits depending on the type and nature of physical condition of the body and on the limit of dose. High doses of this drug can cause hepatotoxicity. This drug is supposed to be metabolized by different hepatic channels to form a few metabolites: paracetamol sulfate (larger quantity), paracetamol glucuronide (larger quantity), acetyl-benzoquinone imine, paracetamol L-cysteinyl conjugates etc. Quantum chemical calculations with molecular modeling based on molecular mechanics (MM+), semi-empirical (PM3) and density functional theory (DFT: B3LYP / 6-31G* level) was performed on paracetamol and its principal metabolites. Their calculated structures and anti-oxidant mechanisms (i.e., electron abstraction) support the fact that the event of toxicity through binding of metabolites is due to the high level of adducts in serum causing paracetamol-induced hepatitis damage. The thermodynamic and other parameters of the same drug and it’s metabolites in the temperature range from 298K to 314 K are compared. Results from this temperature dependent study based on the antipyretic activity are comparable and interpretable at body temperature (310 K/ 98.50F) and temperature during fever (314 K/ 1050F). Their calculated parameters (especially HOMO_LUMO energy levels) are quite convincing in ways to support the evidence regarding the favorable antioxidant behavior of this drug. Attempts using the more sophisticated and reliable quantum chemical calculations are in progress to correlate the possible effects and mechanisms of actions of such kind of drugs with the emerging results for higher accuracy.
The recent realization that nitric oxide is a biological messenger in many physiological processes has brought about a renewed interest in its chemistry, particularly its iron complexes that are central to the role of nitric oxide in the body.1 Spectroscopic evidence would appear to implicate species of “Fe(NO)2+” type, so called non-heme iron nitrosyls, or dinitrosyl iron complexes (DNICs), in a variety of processes ranging from polymerization, carcinogenesis, to nitric oxide stores. Notable examples include the degradations of the C. botulinum iron-sulfur proteins and the high potential iron protein, which form dinitrosyl iron complex (DNIC).2 It has been proposed that an endothelium-derived relaxing factor, capable of relaxing blood vessels, is a DNIC. This complex stabilizes NO in cells, facilitates the transfer of NO into tissues, and releases the radical in its active free state. Moreover, Muller et al. and other groups have observed nitric oxide storage as DNIC complexes. These paramagnetic species have a general stoichiometry of [Fe(NO)2L2], and are characterized by EPR spectroscopic techniques with an isotopic g value of ca 2.03. However, few of these complexes have been isolated and fully characterized.
Hyperthermophilic enzyme β-1,4 endoglucanase (EGPh) from Pyrococcus horikoshii shows great promise as a candidate for use in cellulose hydrolysis at high temperatures. A single amino acid mutation (Y245G) in the active site of the endoglucanase from Acidotermus cellulolyticus (EGAc) improved the release of glucose by 13% (Rignall et al, 2002). Based on these findings, it was postulated that the catalytic activity of endoglucanase from P. horikoshii (EGPh) may be improved by exchange of the homolog tyrosine to glycine (Y304G). To test this hypothesis, the EGPh gene was amplified, cloned, sequenced and mutated to produce a new gene, EGPhm. Both genes were transformed into BL21-Codon plus (DE3)-RIL cells. Ionic exchange chromatography and gel filtration was used to purify the expressed proteins. Further kinetic analysis using p-nitrophenyl-β-D-Cellobioside (PNPC) was carried out. The affinity of EGPh and EGPhm for the substrate was not changed as suggested by the similar Km for both enzymes (1.44mM). The Vmax values for EGPh and EGPhm were 7.72E-05mM/sec and 1.06E-4mM/sec respectively. The Turnover number (TON) for EGPh was 2382/min whereas in the case of EGPhm was 3271/min. The 37.4% increase in TON value of EGPhm proved that tyrosine to glycine (Y304G) mutation improved the catalytic rate.

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