Search results for: thermodynamic inhibitor

Authors: F. Esmaeilzadeh, Y. Fayazi, J. Fathikaljahi

Abstract:

Gas hydrates form when a number of factors co-exist: free water, hydrocarbon gas, cold temperatures and high pressures are typical of the near mud-line conditions in a deepwater drilling operation. Subsequently, when drilling with water based muds, particularly on exploration wells, the risk of hydrate formation associated with a gas influx is high. The consequences of gas hydrate formation while drilling are severe, and as such, every effort should be made to ensure the risk of hydrate formation is either eliminated or significantly reduced. Thermodynamic inhibitors are used to reduce the free water content of a drilling mud, and thus suppress the hydrate formation temperature. Very little experimental work has been performed by oil and gas research companies on the evaluation of gas hydrate formation in a water-based drilling mud. The main objective of this paper is to investigate the experimental gas hydrate formation for a mixture of methane, carbon dioxide & nitrogen in a water-based drilling mud with or without presence of different concentrations of thermodynamic inhibitors including pure salt and a combination of salt with methanol or ethylene glycol at different concentrations in a static loop apparatus. The experiments were performed using a static loop apparatus consisting of a 2.4307 cm inside diameter and 800 cm long pipe. All experiments were conducted at 2200 psia. The temperature in the loop was decreased at a rate of 3.33 °F/h from initial temperature of 80 °F.

Keywords: Hydrate formation, thermodynamic inhibitor, waterbaseddrilling mud, salt, static loop apparatus.

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Authors: Kyoung Hoon Kim

Abstract:

A thermodynamic analysis of a partial evaporating Rankine cycle with regeneration using zeotropic ammonia-water mixture as a working fluid is presented in this paper. The thermodynamic laws were applied to evaluate the system performance. Based on the thermodynamic model, the effects of the vapor quality and the ammonia mass fraction on the system performance were extensively investigated. The results showed that thermal efficiency has a peak value with respect to the vapor quality as well as the ammonia mass fraction. The partial evaporating ammonia based Rankine cycle has a potential to improve recovery of low-grade finite heat source.

Keywords: Ammonia-water, Rankine cycle, partial evaporating, thermodynamic performance.

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Authors: Hosein Shokohmand, Mahmood Hosein Zare, Abdorreza Qolibeik

Abstract:

In this paper, the effects of thermodynamic, hydrodynamic and geometric of an air cooled condenser on COP of vapor compression cycle are investigated for a fixed condenser facing surface area. The system is utilized with a scroll compressor, modeled based on thermodynamic and heat transfer equations employing Matlab software. The working refrigerant is R134a whose thermodynamic properties are called from Engineering Equation Software. This simulation shows that vapor compression cycle can be designed by different configurations and COPs, economical and optimum working condition can be obtained via considering these parameters.

Keywords: Vapor compression cycle, air cooled condenser, COP, heat exchanger, thermal modeling.

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Authors: Ahmed A. Elshami, Stéphanie Bonnet, Abdelhafid Khelidj

Abstract:

Corrosion inhibitors are widely used in concrete industry to reduce the corrosion rate of steel rebar which is present in contact with aggressive environments. The present work aims to using Zamzam water from well located within the Masjid al-Haram in Mecca, Saudi Arabia 20 m (66 ft) east of the Kaaba, the holiest place in Islam as corrosion inhibitor for steel in rain water and simulated acid rain. The effect of Zamzam water was investigated by electrochemical impedance spectroscopy (EIS) and Potentiodynamic polarization techniques in Department of Civil Engineering - IUT Saint-Nazaire, Nantes University, France. Zamzam water is considered to be one of the most important steel corrosion inhibitor which is frequently used in different industrial applications. Results showed that zamzam water gave a very good inhibition for steel corrosion in rain water and simulated acid rain.

Keywords: Zamzam water, corrosion inhibitor, rain water and simulated acid rain.

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Authors: A. D. Parekh, P. R. Tailor

Abstract:

The Montreal protocol and Kyoto protocol underlined the need of substitution of CFC’s and HCFC’s due to their adverse impact on atmospheric ozone layer which protects earth from U.V rays. The CFCs have been entirely ruled out since 1995 and a long-term basis HCFCs must be replaced by 2020. All this events motivated HFC refrigerants which are harmless to ozone layer. In this paper thermodynamic analysis of cascade refrigeration system has been done using three different refrigerant pairs R13-R12, R290-R23, and R404A-R23. Effect of various operating parameters i.e. evaporator temperature, condenser temperature, temperature difference in cascade condenser and low temperature cycle condenser temperature on performance parameters viz. COP, exergetic efficiency and refrigerant mass flow ratio have been studied. Thermodynamic analysis shows that out of three refrigerant pairs R12-R13, R290-R23 and R404A-R23 the COP of R290-R23 refrigerant pair is highest.

Keywords: Thermodynamic analysis, cascade refrigeration system, COP, exergetic efficiency.

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Authors: S. M. Anisuzzaman, Sariah Abang, Awang Bono, D. Krishnaiah, N. M. Ismail, G. B. Sandrison

Abstract:

Wax and asphaltene are high molecular weighted compounds that contribute to the stability of crude oil at a dispersed state. Transportation of crude oil along pipelines from the oil rig to the refineries causes fluctuation of temperature which will lead to the coagulation of wax and flocculation of asphaltenes. This paper focuses on the prevention of wax and asphaltene precipitate deposition on the inner surface of the pipelines by using a wax inhibitor and an asphaltene dispersant. The novelty of this prevention method is the combination of three substances; a wax inhibitor dissolved in a wax inhibitor solvent and an asphaltene solvent, namely, ethylene-vinyl acetate (EVA) copolymer dissolved in methylcyclohexane (MCH) and toluene (TOL) to inhibit the precipitation and deposition of wax and asphaltene. The objective of this paper was to optimize the percentage composition of each component in this inhibitor which can maximize the viscosity reduction of crude oil. The optimization was divided into two stages which are the laboratory experimental stage in which the viscosity of crude oil samples containing inhibitor of different component compositions is tested at decreasing temperatures and the data optimization stage using response surface methodology (RSM) to design an optimizing model. The results of experiment proved that the combination of 50% EVA + 25% MCH + 25% TOL gave a maximum viscosity reduction of 67% while the RSM model proved that the combination of 57% EVA + 20.5% MCH + 22.5% TOL gave a maximum viscosity reduction of up to 61%.

Keywords: Asphaltene, ethylene-vinyl acetate, methylcyclohexane, toluene, wax.

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Authors: S. Arpit, P. K. Das, S. K. Dash

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In this paper, a comparative study is done between two fuels, naphtha and natural gas (NG), for a gas turbine (GT) plant of 32.5 MW with the same thermodynamic configuration. From the energy analysis, it is confirmed that the turbine inlet temperature (TIT) of the gas turbine in the case of natural gas is higher as compared to naphtha, and hence the isentropic efficiency of the turbine is better. The result from the exergy analysis also confirms that due to high turbine inlet temperature in the case of natural gas, exergy destruction in combustion chamber is less. But comparing two fuels for overall analysis, naphtha has higher energy and exergetic efficiency as compared to natural gas.

Keywords: Exergy, gas turbine, naphtha, natural gas.

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Authors: Mustafa Erat

Abstract:

Glutathione S-transferase was purified from human erythrocytes and effects of some polyphenols were investigated on the enzyme activity. The purification procedure was performed on Glutathione-Agarose affinity chromatography after preparation of erythrocytes hemolysate with a yield of 81%. The purified enzyme showed a single band on the SDS-PAGE. The effects of some poliphenolic compounds such as catechin, dopa, dopamine, progallol and catechol were examined on the in vitro GST activity. Catechin was determined to be inhibitor for the enzyme, but others were not effective on the enzyme as inhibitors or activators. IC50 value -the concentration of inhibitor which reduces enzyme activity by 50%- was estimated to be 10 mM. Ki constants were also calculated as 6.38 ± 0,70 mM with GSH substrate, and 3.86 ± 0,78 mM with CDNB substrate using the equations of graphs for the inhibitor, and its inhibition type was determined as non-competitive.

Keywords: Drug resistance, Glutathione S-transferase, Inhibition.

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Authors: Dariush Jafari, S. Mostafa Nowee

Abstract:

In this study a ternary system containing sodium chloride as solute, water as primary solvent and ethanol as the antisolvent was considered to investigate the application of artificial neural network (ANN) in prediction of sodium solubility in the mixture of water as the solvent and ethanol as the antisolvent. The system was previously studied using by Extended UNIQUAC model by the authors of this study. The comparison between the results of the two models shows an excellent agreement between them (R2=0.99), and also approves the capability of ANN to predict the thermodynamic behavior of ternary electrolyte systems which are difficult to model.

Keywords: Thermodynamic modeling, ANN, solubility, ternary electrolyte system.

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Authors: Kyoung Hoon Kim

Abstract:

The absorption power generation cycle based on the ammonia-water mixture has attracted much attention for efficient recovery of low-grade energy sources. In this paper a thermodynamic performance analysis is carried out for a Kalina cycle using ammonia-water mixture as a working fluid for efficient conversion of low-temperature heat source in the form of sensible energy. The effects of the source temperature on the system performance are extensively investigated by using the thermodynamic models. The results show that the source temperature as well as the ammonia mass fraction affects greatly on the thermodynamic performance of the cycle.

Keywords: Ammonia-water mixture, Kalina cycle, low-grade heat source, source temperature.

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Authors: Seok Hong Min, Tae Kwon Ha

Abstract:

With the increasing interest on Ti alloys, the extraction process of Ti from its typical ore, TiO₂, has long been and will be important issue. As an intermediate product for the production of pigment or titanium metal sponge, tetrachloride (TiCl₄) is produced by fluidized bed using high TiO₂ feedstock. The purity of TiCl₄ after chlorination is subjected to the quality of the titanium feedstock. Since the impurities in the TiCl₄ product are reported to final products, the purification process of the crude TiCl₄ is required. The purification process includes fractional distillation and chemical treatment, which depends on the nature of the impurities present and the required quality of the final product. In this study, thermodynamic analysis on the impurity effect in the chlorination process, which is the first step of extraction of Ti from TiO₂, has been conducted. All thermodynamic calculations were performed using the FactSage thermodynamical software.

Keywords: Rutile, titanium, chlorination process, impurities, thermodynamic calculation, FactSage.

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Authors: Akbar Zamaniyan, Alireza Behroozsarand, Hadi Ebrahimi

Abstract:

Partial oxidation (POX) of light hydrocarbons (e.g. methane) is occurred in the first part of the autothermal reformer (ATR). The results of the detailed modeling of the reformer based on the thermodynamic model of the POX and 1D heterogeneous catalytic model for the fixed bed section are considered here. According to the results, the overall performance of the ATR can be improved by changing the important feed parameters.

Keywords: Autothermal Reformer, Partial Oxidation, Mathematical Modeling, Process Simulation, Syngas.

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Authors: L. A. S. Dionel, B. A. P. Santos, V. C. P. Lopes, L. G. Vasconcelos, M. A. Soares, E. B. Morais

Abstract:

This study investigated the biosorption of the azo dye reactive Black B (RBB) from aqueous solution using the nonviable biomass of Cladosporium cladosporioides LM1. The biosorption systems were carried out in batch mode considering different conditions of initial pH, contact time, temperature, initial dye concentration and biosorbent dosage. Higher removal rate of RBB was obtained at pH 2. Biosorption data were successfully described by pseudo-second-order kinetic model and Langmuir isotherm model with the maximum monolayer biosorption capacity estimated at 71.43 mg/g. The values of thermodynamic parameters such as ∆G°, ∆H° and ∆S° indicated that the biosorption of RBB onto fungal biomass was spontaneous and exothermic in nature. It can be concluded that nonviable biomass of Cladosporium cladosporioides LM1 may be an attractive low-cost biosorbent for the removal of azo dye RBB from aqueous solution.

Keywords: Color removal, isotherms and kinetics models, thermodynamic studies, fungus.

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Authors: Vera Varazashvili, Murman Tsarakhov, Tamar Mirianashvili, Teimuraz Pavlenishvili, Tengiz Machaladze, Mzia Khundadze

Abstract:

Standard Gibbs energy of formation ΔGfor(298.15) of lanthanide-iron double oxides of garnet-type crystal structure R3Fe5O12 - RIG (R – are rare earth ions) from initial oxides are evaluated. The calculation is based on the data of standard entropies S298.15 and standard enthalpies ΔH298.15 of formation of compounds which are involved in the process of garnets synthesis. Gibbs energy of formation is presented as temperature function ΔGfor(T) for the range 300-1600K. The necessary starting thermodynamic data were obtained from calorimetric study of heat capacity – temperature functions and by using the semi-empirical method for calculation of ΔH298.15 of formation. Thermodynamic functions for standard temperature – enthalpy, entropy and Gibbs energy - are recommended as reference data for technological evaluations. Through the structural series of rare earth-iron garnets the correlation between thermodynamic properties and characteristics of lanthanide ions are elucidated.

Keywords: Calorimetry, entropy, enthalpy, heat capacity, gibbs energy of formation, rare earth iron garnets.

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Authors: Carlos A. D. Torres, Antonio D. Delgado

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In this work we study the thermodynamic behavior of some ventilated facades under summer operating conditions in Southern Spain. Under these climatic conditions, indoor comfort implies a high energetic demand due to high temperatures that usually are reached in this season in the considered geographical area.

The aim of this work is to determine if during summer operating conditions in Southern Spain, ventilated façades provide some energy saving compared to the non-ventilated façades and to deduce their behavior patterns in terms of energy efficiency.

The modelization of the air flow in the channel has been performed by using Navier-Stokes equations for thermodynamic flows. Numerical simulations have been carried out with a 2D Finite Element approach.

This way, we analyze the behavior of ventilated façades under different weather conditions as variable wind, variable temperature and different levels of solar irradiation.

CFD computations show the combined effect of the shading of the external wall and the ventilation by the natural convection into the air gap achieve a reduction of the heat load during the summer period. This reduction has been evaluated by comparing the thermodynamic performances of two ventilated and two unventilated façades with the same geometry and thermophysical characteristics.

Keywords: Passive cooling, ventilated façades, energy-efficient building, CFD, FEM.

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Authors: Ferial M. Abu-Salem, Rasha K. Mohamed, Ahmed Y. Gibriel, Nagwa M. H. Rasmy

Abstract:

Three legumes i.e. soybean, kidney bean and mung bean, and jojoba seed as an oil seed were processed into tempeh, a fermented food. Changes in phytic acid, total phenols and trypsin inhibitor were monitored during the pretreatments (soaking, soaking– dehulling, washing and cooking) and fermentation with Rhizopus oligosporus. Soaking was found to reduce total phenol and trypsin inhibitor levels in soybean, kidney bean and mung bean. However, phytic acid was reduced by soaking in kidney bean and mung bean. Cooking was the most effective in reducing the activity of trypsin inhibitor. During fermentation, a slight increase in the level of trypsin inhibitor was noticed in soybean. Phytic acid and total phenols were decreased during fermentation in soybean, kidney bean but mung bean faild to form tempeh because the antifungal activity of herein a protein in mung bean, which exerts both chitinase activity and antifungal activity against a variety of fungal species. On the other hand, solid- state fermentation of jojoba seeds was not effective in reducing their content from cyanogenic glycosides (simmondsin).

Keywords: Antinutritional factors, cyanogenic glycosides (Simmondsin), tempeh.

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Authors: Ehsan Ghanaei, Feridun Esmaeilzadeh, Jamshid Fathi Kaljahi

Abstract:

In the previous multi-solid models,¤ò approach is used for the calculation of fugacity in the liquid phase. For the first time, in the proposed multi-solid thermodynamic model,γ approach has been used for calculation of fugacity in the liquid mixture. Therefore, some activity coefficient models have been studied that the results show that the predictive Wilson model is more appropriate than others. The results demonstrate γ approach using the predictive Wilson model is in more agreement with experimental data than the previous multi-solid models. Also, by this method, generates a new approach for presenting stability analysis in phase equilibrium calculations. Meanwhile, the run time in γ approach is less than the previous methods used ¤ò approach. The results of the new model present 0.75 AAD % (Average Absolute Deviation) from the experimental data which is less than the results error of the previous multi-solid models obviously.

Keywords: Multi-solid thermodynamic model, PredictiveWilson model, Wax formation.

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Authors: D. Adhikari, R. P. Koirala, B.P. Singh

Abstract:

A self-association model has been used to understand the concentration dependence of free energy of mixing (GM), heat of mixing (HM), entropy of mixing (SM), activity (a) and microscopic structures, such as concentration fluctuation in long wavelength limit (Scc(0)) and Warren-Cowley short range order parameter ( 1 α )for Cu- Tl molten alloys at 1573K. A comparative study of surface tension of the alloys in the liquid state at that temperature has also been carried out theoretically as function of composition in the light of Butler-s model, Prasad-s model and quasi-chemical approach. Most of the computed thermodynamic properties have been found in agreement with the experimental values. The analysis reveals that the Cu-Tl molten alloys at 1573K represent a segregating system at all concentrations with moderate interaction. Surface tensions computed from different approaches have been found to be comparable to each other showing increment with the composition of copper.

Keywords: Concentration fluctuations, surface tension, thermodynamic properties, Quasi-chemical approximation.

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Authors: Mohammad Hamdan, Emad Elnajjar

Abstract:

The LHP is a two-phase device with extremely high effective thermal conductivity that utilizes the thermodynamic pressure difference to circulate a cooling fluid. A thermodynamics analytical model is developed to explore different parameters effects on a Loop Heat Pipe (LHP).. The effects of pipe length, pipe diameter, condenser temperature, and heat load are reported. As pipe length increases and/or pipe diameter decreases, a higher temperature is expected in the evaporator.

Keywords: Loop Heat Pipe, LHP, Passive Cooling, CapillaryForce.

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Authors: Jeni A. Popescu, Ionut Porumbel, Valeriu A. Vilag, Cleopatra F. Cuciumita

Abstract:

The paper presents a thermodynamic cycle analysis for three turboshaft engines. The first cycle is a Brayton cycle, describing the evolution of a classical turboshaft, based on the Klimov TV2 engine. The other four cycles aim at approaching an Ericsson cycle, by replacing the Brayton cycle adiabatic expansion in the turbine by quasi-isothermal expansion. The maximum quasi- Ericsson cycles temperature is set to a lower value than the maximum Brayton cycle temperature, equal to the Brayton cycle power turbine inlet temperature, in order to decrease the engine NOx emissions. Also, the power/expansion ratio distribution over the stages of the gas generator turbine is maintained the same. In two of the considered quasi-Ericsson cycles, the efficiencies of the gas generator turbine, as well as the power/expansion ratio distribution over the stages of the gas generator turbine are maintained the same as for the reference case, while for the other two cases, the efficiencies are increased in order to obtain the same shaft power as in the reference case. For the two cases respecting the first condition, both the shaft power and the thermodynamic efficiency of the engine decrease, while for the other two, the power and efficiency are maintained, as a result of assuming new, more efficient gas generator turbines.

Keywords: Combustion, Ericsson, thermodynamic analysis, turbine.

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Authors: Chanin Park, Sundarapandian Thangapandian, Yuno Lee, Minky Son, Shalini John, Young-sik Sohn, Keun Woo Lee

Abstract:

Hypertension is characterized with stress on the heart and blood vessels thus increasing the risk of heart attack and renal diseases. The Renin angiotensin system (RAS) plays a major role in blood pressure control. Renin is the enzyme that controls the RAS at the rate-limiting step. Our aim is to develop new drug-like leads which can inhibit renin and thereby emerge as therapeutics for hypertension. To achieve this, molecular dynamics (MD) simulation and receptor-based pharmacophore modeling were implemented, and three rennin-inhibitor complex structures were selected based on IC50 value and scaffolds of inhibitors. Three pharmacophore models were generated considering conformations induced by inhibitor. The compounds mapped to these models were selected and subjected to drug-like screening. The identified hits were docked into the active site of renin. Finally, hit1 satisfying the binding mode and interaction energy was selected as possible lead candidate to be used in novel renin inhibitors.

Keywords: Renin inhibitor, Molecular dynamics simulation, Structure-based pharmacophore modeling

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Authors: Feng Chia Hsieh, Sheng Kuo Hsieh, Tzyy Rong Jinn

Abstract:

Characterization and evaluation of the activity of Vespa basalis DPP-IV, which expressed in Spodoptera frugiperda 21 cells. The expression of rDPP-IV was confirmed by SDS–PAGE, Western blot analyses, LC-MS/MS and measurement of its peptidase specificity. One-step purification by Ni-NTA affinity chromatography and the total amount of rDPP-IV recovered was approximately 6.4mg per liter from infected culture medium; an equivalent amount would be produced by 1x109 infected Sf21 insect cells. Through the affinity purification led to highly stable rDPP-IV enzyme was recovered and with significant peptidase activity. The rDPP-IV exhibited classical Michaelis–Menten kinetics, with kcat/Km in the range of 10-500 mM-1×S-1 for the five synthetic substrates and optimum substrate is Ala-Pro-pNA. As expected in inhibition assay, the enzymatic activity of rDPP-IV was significantly reduced by 80 or 60% in the presence of sitagliptin (a DPP-IV inhibitor) or PMSF (a serine protease inhibitor), but was not apparently affected by iodoacetamide (a cysteine protease inhibitor).

Keywords: Dipeptidyl-Peptidase IV, Phenylmethylsulfonyl fluoride; Serine protease, Sitagliptin, Vespa basalis

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Authors: Kemal Çomakli, Uğur Çakir

Abstract:

This research evaluated and compared the thermodynamic performance of heat pump systems which can be run under two different modes as air to air and air to water by using only one compressor. To achieve this comparison an experimental performance study was made on a traditional vapor compressed heat pump system that can be run air to air mode and air to water mode by help of a valve. The experiments made under different thermal conditions. Thermodynamic performance of the systems are presented and compared with each other for different working conditions.

Keywords: Air source heat pump, Energy Analysis, Heat Pump

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Authors: Mohamed M. M. Elnasharty, Azhar M. Elwan

Abstract:

Irradiation deposits energy through ionisation changing the bio-system’s net dipole, allowing the use of dielectric parameters and thermodynamic state functions related to these parameters as biophysical detectors to electrical inhomogeneity within the biosystem. This part is concerned with the effect of Moringa leaves extract, natural supplement, on the response of the biosystem to two different dose rates of irradiation. Having Hb molecule as a representative to the biosystem to be least invasive to the biosystem, dielectric measurements were used to extract the relaxation time of certain process found in the Hb spectrum within the indicated frequency window and the interrelated thermodynamic state functions were calculated from the deduced relaxation time. The results showed that relaxation time was decreased for both dose rates indicating a strong influence of Moringa on the response of biosystem and consequently Hb molecule. This influence was presented in the relaxation time and other parameters as well.

Keywords: Activation energy, DC conductivity, dielectric relaxation, enthalpy change, moringa leaves extract, relaxation time.

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Authors: Thulane Paepae, Tumisang Seodigeng

Abstract:

This paper demonstrates the use of a method of synthesizing process flowsheets using a graphical tool called the GH-plot and in particular, to look at how it can be used to compare the reactions of a combined simultaneous process with regard to their thermodynamics. The technique uses fundamental thermodynamic principles to allow the mass, energy and work balances locate the attainable region for chemical processes in a reactor. This provides guidance on what design decisions would be best suited to developing new processes that are more effective and make lower demands on raw material and energy usage.

Keywords: Attainable region, dimethyl ether synthesis, mass balance, optimal reaction networks.

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Authors: Kyoung Hoon Kim

Abstract:

Recently ORC(Organic Rankine Cycle) has attracted much attention due to its potential in reducing consumption of fossil fuels and its favorable characteristics to exploit low-grade heat sources. In this work thermodynamic performance of ORC with superheating of vapor is comparatively assessed for various working fluids. Special attention is paid to the effects of system parameters such as the evaporating temperature and the turbine inlet temperature on the characteristics of the system such as maximum possible work extraction from the given source, volumetric flow rate per 1 kW of net work and quality of the working fluid at turbine exit as well as thermal and exergy efficiencies. Results show that for a given source the thermal efficiency increases with decrease of the superheating but exergy efficiency may have a maximum value with respect to the superheating of the working fluid. Results also show that in selection of working fluid it is required to consider various criteria of performance characteristics as well as thermal efficiency.

Keywords: organic Rankine cycle (ORC), low-grade energysource, Patel-Teja equation, thermodynamic performance

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Authors: Corina M Mateescu, Edison Muzenda, Mohamed Belaid, Saka Abdulkareem, Ayo S Afolabi

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This work considered the thermodynamic feasibility of scrubbing volatile organic compounds into biodiesel in view of designing a gas treatment process with this absorbent. A detailed vapour – liquid equilibrium investigation was performed using the original UNIFAC group contribution method. The four biodiesels studied in this work are methyl oleate, methyl palmitate, methyl linolenate and ethyl stearate. The original UNIFAC procedure was used to estimate the infinite dilution activity coefficients of 13 selected volatile organic compounds in the biodiesels. The calculations were done at the VOC mole fraction of 9.213x10-8. Ethyl stearate gave the most favourable phase equilibrium. A close agreement was found between the infinite dilution activity coefficient of toluene found in this work and those reported in literature. Thermodynamic models can efficiently be used to calculate vast amount of phase equilibrium behaviour using limited number of experimental data.

Keywords: Biodiesel, Equilibrium, Gas treatment, Infinitedilution, Thermodynamic

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Authors: Minky Son, Chanin Park, Ayoung Baek, Shalini John, Keun Woo Lee

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3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR) catalyzes the conversion of HMG-CoA to mevalonate using NADPH and the enzyme is involved in rate-controlling step of mevalonate. Inhibition of HMGR is considered as effective way to lower cholesterol levels so it is drug target to treat hypercholesterolemia, major risk factor of cardiovascular disease. To discover novel HMGR inhibitor, we performed structure-based pharmacophore modeling combined with molecular dynamics (MD) simulation. Four HMGR inhibitors were used for MD simulation and representative structure of each simulation were selected by clustering analysis. Four structure-based pharmacophore models were generated using the representative structure. The generated models were validated used in virtual screening to find novel scaffolds for inhibiting HMGR. The screened compounds were filtered by applying drug-like properties and used in molecular docking. Finally, four hit compounds were obtained and these complexes were refined using energy minimization. These compounds might be potential leads to design novel HMGR inhibitor.

Keywords: Anti-hypercholesterolemia drug, HMGR inhibitor, Molecular dynamics simulation, Structure-based pharmacophore modeling.

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Authors: Meghal Desai, Jigisha Parikh

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Aggregation behavior of sodium salicylate and sodium cumene sulfonate was studied in aqueous solution at different temperature. Specific conductivity and relative viscosity were measured at different temperature to find minimum hydrotropic concentration. The thermodynamic parameters (free energy, enthalpy and entropy) were evaluated in the temperature range of 30°C-70°C. The free energy decreased with increase in temperature. The aggregation was found to be exothermic in nature and favored by positive value of entropy.

Keywords: Hydrotropes, Enthalpy, Entropy, Free Energy, Minimum Hydrotropic Concentration.

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Authors: Erna Astuti, Supranto, Rochmadi, Agus Prasetya

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Biodiesel production from vegetable oil will produce glycerol as by-product about 10% of the biodiesel production. The amount of glycerol that was produced needed alternative way to handling immediately so as to not become the waste that polluted environment. One of the solutions was to process glycerol to polyglycidyl nitrate (PGN). PGN is synthesized from glycerol by three-step reactions i.e. nitration of glycerol, cyclization of 13- dinitroglycerine and polymerization of glycosyl nitrate. Optimum condition of nitration of glycerol with nitric acid has not been known. Thermodynamic feasibility should be done before run experiments in the laboratory. The aim of this study was to determine the parameters those affect nitration of glycerol and nitric acid and chose the operation condition. Many parameters were simulated to verify its possibility to experiment under conditions which would get the highest conversion of 1, 3-dinitroglycerine and which was the ideal condition to get it. The parameters that need to be studied to obtain the highest conversion of 1, 3-dinitroglycerine were mol ratio of nitric acid/glycerol, reaction temperature, mol ratio of glycerol/dichloromethane and pressure. The highest conversion was obtained in the range of mol ratio of nitric acid /glycerol between 2/1 – 5/1, reaction temperature of 5-25oC and pressure of 1 atm. The parameters that need to be studied further to obtain the highest conversion of 1.3 DNG are mol ratio of nitric acid/glycerol and reaction temperature.

Keywords: Nitration, glycerol, thermodynamic, optimum condition.

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