Search results for: Holly Gibbs

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 and by using the semi-empirical method for calculation of ΔH298.15 (formation). Thermodynamic functions for standard temperature – enthalpy, entropy and Gibbs energy - are recommended as reference data for technological evaluations. Through the isostructural series of rare earth-iron garnets the correlation between thermodynamic properties and characteristics of lanthanide ions are elucidated.

Keywords: calorimetry, entropy, heat capacity, Gibbs energy of formation, rare earth iron garnets

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Authors: Golnaz Shahtahmassebi, Jose Maria Sarabia

Abstract:

In this talk, we introduce a new class of conjugate prior distributions obtained from conditional specification methodology. We illustrate the application of such distribution in Bayesian change point detection in Poisson processes. We obtain the posterior distribution of model parameters using a general bivariate distribution with gamma conditionals. Simulation from the posterior is readily implemented using a Gibbs sampling algorithm. The Gibbs sampling is implemented even when using conditional densities that are incompatible or only compatible with an improper joint density. The application of such methods will be demonstrated using examples of simulated and real data.

Keywords: change point, bayesian inference, Gibbs sampler, conditional specification, gamma conditional distributions

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Authors: David Ryan, Martin Breugst, Turlough Downes, Peter A. Byrne, Gerard P. McGlacken

Abstract:

An ambident nucleophile is a nucleophile that possesses two or more distinct nucleophilic sites that are linked through resonance and are effectively “in competition” for reaction with an electrophile. Examples include enolates, pyridone anions, and nitrite anions, among many others. Reactions of ambident nucleophiles and electrophiles are extremely prevalent at all levels of organic synthesis. The principle of hard and soft acids and bases (the “HSAB principle”) is most commonly cited in the explanation of selectivities in such reactions. Although this rationale is pervasive in any discussion on ambident reactivity, the HSAB principle has received considerable criticism. As a result, the principle’s supplantation has become an area of active interest in recent years. This project focuses on developing a model for rationalizing ambident reactivity. Presented here is an approach that incorporates computational calculations and experimental kinetic data to construct Gibbs energy profile diagrams. The preferred site of alkylation of nitrite anion with a range of ‘hard’ and ‘soft’ alkylating agents was established by ¹H NMR spectroscopy. Pseudo-first-order rate constants were measured directly by ¹H NMR reaction monitoring, and the corresponding second-order constants and Gibbs energies of activation were derived. These, in combination with computationally derived standard Gibbs energies of reaction, were sufficient to construct Gibbs energy wells. By representing the ambident system as a series of overlapping Gibbs energy wells, a more intuitive picture of ambident reactivity emerges. Here, previously unexplained switches in reactivity in reactions involving closely related electrophiles are elucidated.

Keywords: ambident, Gibbs, nucleophile, rates

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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 isostructural 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: F. Amireche, I. Mokbel, J. Jose, B. F. Belaribi

Abstract:

The experimental vapour-liquid equilibria (VLE) at isothermal conditions and excess molar Gibbs energies GE are carried out for the three binary mixtures: 1, 2- dichloroethane + ethylene glycol dimethyl ether, + diethylene glycol dimethyl ether or + diethylene glycol diethyl ether, at ten temperatures ranging from 273 to 353.15 K. A good static device was employed for these measurements. The VLE data were reduced using the Redlich-Kister equation by taking into consideration the vapour pressure non-ideality in terms of the second molar virial coefficient. The experimental data were compared to the results predicted with the DISQUAC and Dortmund UNIFAC group contribution models for the total pressures P, the excess molar Gibbs energies GE and the excess molar enthalpies HE.

Keywords: Disquac model, Dortmund UNIFAC model, 1, 2- dichloroethane, excess molar Gibbs energies GE, polyethers, VLE

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Authors: Juliana Brandao, Holly Gibbs, Lisa Naughton, Lisa Rausch

Abstract:

The Brazilian Amazon continues to be plagued by modern day slave labor, specifically within the cattle production industry. In response to this issue, modern day anti-slavery activists have implemented additional regulations designed to combat slave labor associated with cattle. These regulations have been incorporated into existing agreements designed to control deforestation. The goal of these rules is to prevent the trade of beef contaminated with modern slave labor between supplier farms and slaughterhouses. In this study, we identify farms that make use of modern slave labor, and we use cattle transaction data to track the sale of cattle between farms and slaughterhouses. Our analysis reveals that slaughterhouses, which have signed cattle agreements that include requirements to refuse cattle associated with modern slave labor, have avoided buying cattle from suppliers that were on the dirty list. This trend is especially evident when the "dirty lists" that identify modern-day slave labor users are made publicly accessible online. We conclude that the "dirty list" of modern-day slave labor users should be maintained on publicly available websites to allow slaughterhouses, retailers, and consumers to send powerful market signals that discourage the use of modern-day slave labor.

Keywords: cattle ranchers, modern slave labor, deforestation, brazilian amazon

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Authors: Jiaqi Huang, Lu Jin

Abstract:

Pervious concrete features with high water permeability rate. However, due to the lack of fine aggregates, the compressive strength is usually lower than other conventional concrete products. Optimization of pervious concrete mix design has long been recognized as an effective mechanism to achieve high compressive strength while maintaining desired permeability rate. In this paper, a Gibbs Sampling based algorithm is proposed to approximate the optimal mix design to achieve a high compressive strength of pervious concrete. We prove that the proposed algorithm efficiently converges to the set of global optimal solutions. The convergence rate and accuracy depend on a control parameter employed in the proposed algorithm. The simulation results show that, by using the proposed approach, the system converges to the optimal solution quickly and the derived optimal mix design achieves the maximum compressive strength while maintaining the desired permeability rate.

Keywords: convergence, Gibbs Sampling, high compressive strength, optimal mix design, pervious concrete

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Authors: Fouzia Amireche-Ziar, Ilham Mokbel, Jacques Jose

Abstract:

The vapour pressures of the three binary mixtures: 1, 2- dichloroethane + 1,3-dioxolane, + 1,4-dioxane or + tetrahydropyrane, are carried out at ten temperatures ranging from 273 to 353.15 K. An accurate static device was employed for these measurements. The VLE data were reduced using the Redlich-Kister equation by taking into consideration the vapour pressure non-ideality in terms of the second molar virial coefficient. The experimental data were compared to the results predicted with the DISQUAC and Dortmund UNIFAC group contribution models for the total pressures P and the excess molar Gibbs energies GE.

Keywords: disquac model, dortmund UNIFAC model, excess molar Gibbs energies GE, VLE

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Authors: Ana Staneva, Vessela Stoimenova

Abstract:

A parametric estimation of the MBP with Power Series offspring distribution family is considered in this paper. The MLE for the parameters is obtained in the case when the observable data are incomplete and consist only with the generation sizes of the family tree of MBP. The parameter estimation is calculated by using the Monte Carlo EM algorithm. The estimation for the posterior distribution and for the offspring distribution parameters are calculated by using the Bayesian approach and the Gibbs sampler. The article proposes various examples with bivariate branching processes together with computational results, simulation and an implementation using R.

Keywords: Bayesian, branching processes, EM algorithm, Gibbs sampler, Monte Carlo methods, statistical estimation

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Authors: Sami Mestiri, Abdeljelil Farhat

Abstract:

The aim of this current paper is to predict the credit risk of banks in Tunisia, over the period (2000-2005). For this purpose, two methods for the estimation of the logistic regression model with random effects: Penalized Quasi Likelihood (PQL) method and Gibbs Sampler algorithm are applied. By using the information on a sample of 528 Tunisian firms and 26 financial ratios, we show that Bayesian approach improves the quality of model predictions in terms of good classification as well as by the ROC curve result.

Keywords: forecasting, credit risk, Penalized Quasi Likelihood, Gibbs Sampler, logistic regression with random effects, curve ROC

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Authors: Fouzia Amireche-Ziar, Ilham Mokbel, Jacques Jose

Abstract:

The vapour pressures of the three binary mixtures: 1, 2- dichloroethane + 1,3-dioxolane, + 1,4-dioxane or + tetrahydropyrane, are carried out at ten temperatures ranging from 273 to 353.15 K. An accurate static device was employed for these measurements. The VLE data were reduced using the Redlich-Kister equation by taking into consideration the vapour pressure non-ideality in terms of the second molar virial coefficient. The experimental data were compared to the results predicted with the DISQUAC and Dortmund UNIFAC group contribution models for the total pressures P and the excess molar Gibbs energies GE.

Keywords: disquac model, dortmund UNIFAC model, excess molar Gibbs energies GE, VLE

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Authors: Maria Bercea, Bernhard A. Wolf

Abstract:

The thermodynamic behavior for solutions of poly (methyl methacrylate-ran-t-butyl methacrylate) of variable composition as compared with the corresponding homopolymers was investigated by light scattering measurements carried out for dilute solutions and vapor pressure measurements of concentrated solutions. The complex dependencies of the Flory Huggins interaction parameter on concentration and copolymer composition in solvents of different polarity (toluene and chloroform) can be understood by taking into account the ability of the polymers to rearrange in a response to changes in their molecular surrounding. A recent unified thermodynamic approach was used for modeling the experimental data, being able to describe the behavior of the different solutions by means of two adjustable parameters, one representing the effective number of solvent segments and another one accounting for the interactions between the components. Thus, it was investigated how the solvent quality changes with the composition of the copolymers through the Gibbs energy of mixing as a function of polymer concentration. The largest reduction of the Gibbs energy at a given composition of the system was observed for the best solvent. The present investigation proves that the new unified thermodynamic approach is a general concept applicable to homo- and copolymers, independent of the chain conformation or shape, molecular and chemical architecture of the components and of other dissimilarities, such as electrical charges.

Keywords: random copolymers, Flory Huggins interaction parameter, Gibbs energy of mixing, chemical architecture

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Authors: Bina Kumari, Subir K. Sarkar, Pradipta Bandyopadhyay

Abstract:

The autocorrelation function of the density fluctuation is studied in each of the two phases in a Gibbs Ensemble Monte Carlo (GEMC) simulation of the problem of phase separation for a square well potential with various values of its range. We find that the normalized autocorrelation function is described very well as a linear combination of an exponential function with a time scale τ₂ and a stretched exponential function with a time scale τ₁ and an exponent α. Dependence of (α, τ₁, τ₂) on the parameters of the GEMC algorithm and the range of the square well potential is investigated and interpreted. We also analyse the issue of how to choose the parameters of the GEMC simulation optimally.

Keywords: autocorrelation function, density fluctuation, GEMC, simulation

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Authors: Johnson Joseph Kwabina Arhinful, Owusu-Ansah Emmanuel Degraft Johnson, Okyere Gabrial Asare, Adebanji Atinuke Olusola

Abstract:

This paper proposes a model to describe the blood types distribution of new Coronavirus (COVID-19) cases using the Bayesian Poisson - Hidden Markov Model (BP-HMM). With the help of the Gibbs sampler algorithm, using OpenBugs, the study first identifies the number of hidden states fitting European (EU) and African (AF) data sets of COVID-19 cases by blood type frequency. The study then compares the state-dependent mean of infection within and across the two geographical areas. The study findings show that the number of hidden states and infection rates within and across the two geographical areas differ according to blood type.

Keywords: BP-HMM, COVID-19, blood types, GIBBS sampler

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Authors: B. K. Gill, Himani Sharma, V. K. Rattan

Abstract:

Experimental data of refractive index, excess molar volume and viscosity of binary mixture of morpholine with cumene over the whole composition range at 298.15 K, 303.15 K, 308.15 K and normal atmospheric pressure have been measured. The experimental data were used to compute the density, deviation in molar refraction, deviation in viscosity and excess Gibbs free energy of activation as a function of composition. The experimental viscosity data have been correlated with empirical equations like Grunberg- Nissan, Herric correlation and three body McAllister’s equation. The excess thermodynamic properties were fitted to Redlich-Kister polynomial equation. The variation of these properties with composition and temperature of the binary mixtures are discussed in terms of intermolecular interactions.

Keywords: cumene, excess Gibbs free energy, excess molar volume, morpholine

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Authors: Hilary Rutto, Linda Sibali

Abstract:

In this study, the adsorption of lead and zinc ions from aqueous solutions by modified millet husk has been investigated. The effects of different parameters, such as pH, adsorbent dosage, concentration, temperature, and contact time, have been investigated. The results of the experiments showed that the adsorption of both metal ions increased by increasing pH values up to 11. Adsorption process was initially fast. The adsorption rate decreased then until it reached to equilibrium time of 120 min for both lead and zinc ions. The Langmuir, Freundlich, Dubinin-Radushkevich (D-R), and thermodynamic models (Gibbs free energy) were used to determine the isotherm parameters associated with the adsorption process. The positive values of Gibbs free energy change indicated that reaction is not spontaneous. Experimental data were also evaluated in terms of kinetic characteristics of adsorption, and it was found that adsorption process for both metal ions followed pseudo-first order for zinc and pseudo-second-order for lead.

Keywords: zinc, lead, adsorption, millet husks

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Authors: Arijit Chakraborty, Anirban Roy

Abstract:

The Indian peninsula is strategically located in the Asian subcontinent with the Himalayas to the North and Oceans surrounding the other three directions with annual monsoons which takes care of water supply to the rivers. The total river water discharge into the Bay of Bengal and the Arabian Sea is 628 km³/year and 274 km³/year, respectively. Thus huge volumes of fresh water meet saline water, and this mixing of two streams of dissimilar salinity gives rise to tremendous mixing energies which can be harvested for various purposes like energy generation using pressure retarded osmosis or reverse electrodialysis. The present paper concentrates on analyzing the energy of mixing for the rivers in Goa. Goa has 10 rivers of various sizes all which meet the Arabian Sea. In the present work, the 8 rivers and their salinity (NaCl concentrations) have been analyzed along with their seasonal fluctuations. Next, a Gibbs free energy formulation has been implemented to analyze the energy of mixing of the selected rivers. The highest and lowest energies according to the seasonal fluctuations have been evaluated, and this provides two important insights into (i) amount of energy that can be harvested and (ii) decision on the location of such systems.

Keywords: Gibbs energy, mixing energy, salinity gradient energy, thermodynamics

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Authors: Priya Kedia, Kiranmoy Das

Abstract:

There is a rich literature on variable selection in regression setting. However, most of these methods assume normality for the response variable under consideration for implementing the methodology and establishing the statistical properties of the estimates. In many real applications, the distribution for the response variable may be non-Gaussian, and one might be interested in finding the best subset of covariates at some predetermined quantile level. We develop dynamic Bayesian approach for variable selection in quantile regression framework. We use a zero-inflated mixture prior for the regression coefficients, and consider the asymmetric Laplace distribution for the response variable for modeling different quantiles of its distribution. An efficient Gibbs sampler is developed for our computation. Our proposed approach is assessed through extensive simulation studies, and real application of the proposed approach is also illustrated. We consider the data from health and retirement study conducted by the University of Michigan, and select the important predictors when the outcome of interest is out-of-pocket medical cost, which is considered as an important measure for financial risk. Our analysis finds important predictors at different quantiles of the outcome, and thus enhance our understanding on the effects of different predictors on the out-of-pocket medical cost.

Keywords: variable selection, quantile regression, Gibbs sampler, asymmetric Laplace distribution

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Authors: N. Benkhettoua, Y. Barkata

Abstract:

We present first-principles studies of structural and thermodynamic properties of MnNi According to the calculated total energies, by using an all-electron full-potential linear muffin–tin orbital method (FP-LMTO) within LDA and the quasi-harmonic Debye model implemented in the Gibbs program is used for the temperature effect on structural and calorific properties.

Keywords: magnetic materials, structural properties, thermodynamic properties, metallurgical and materials engineering

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Authors: Ratnakumar V. Kappagantula, Gordon D. Ingram, Hari B. Vuthaluru

Abstract:

This paper analyzes a three reactor chemical looping process for hydrogen production from natural gas, allowing for carbon dioxide capture through chemical looping technology. An oxygen carrier is circulated to separate carbon dioxide, to reduce steam for hydrogen production and to supply oxygen for combustion. In this study, the emphasis is placed on the steam conversion in the steam reactor by investigating the hydrogen efficiencies of the complete system at steam conversions of 15.8% and 50%. An Aspen Plus model was developed for a Three Reactor Chemical Looping process to study the effects of operational parameters on hydrogen production is investigated. Maximum hydrogen production was observed under stoichiometric conditions. Different conversions in the steam reactor, which was modelled as a Gibbs reactor, were found when Gibbs-identified products and user identified products were chosen. Simulations were performed for different oxygen carriers, which consist of an active metal oxide on an inert support material. For the same metal oxide mass flowrate, the fuel reactor temperature decreased for different support materials in the order: aluminum oxide (Al2O3) > magnesium aluminate (MgAl2O4) > zirconia (ZrO2). To achieve the same fuel reactor temperature for the same oxide mass flow rate, the inert mass fraction was found to be 0.825 for ZrO2, 0.7 for MgAl2O4 and 0.6 for Al2O3. The effect of poisoning of the oxygen carrier was also analyzed. With 3000 ppm sulfur-based impurities in the feed gas, the hydrogen product energy rate of the process were found to decrease by 0.4%.

Keywords: aspen plus, chemical looping combustion, inert support balls, oxygen carrier

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Authors: Milad Kurdi, Hadi Farhadian, Teymour Eslamkish

Abstract:

This study examined the hydro-geochemistry of Qare-Sou catchment and Gorgan Gulf in order to determine the spatial distribution of major ions. In this regard, six hydrometer stations in the catchment and four stations in Gorgan Gulf were chosen and the samples were collected. Results of spatial and temporal distribution of major ions have shown similar variation trends for calcium, magnesium, and bicarbonate ions. Also, the spatial trend of chloride, sulfate, sodium and potassium ions were same as Electrical Conductivity (EC) and Total Dissolved Solid (TDS). In Nahar Khoran station, the concentrations of ions were more than other stations which may be related to human activities and the role of geology. The Siah Ab station’s ions showed high concentration which is may be related to the station’s close proximity to Gorgan Gulf and the return of water to Qare-Sou River. In order to determine the interaction of water and rock, the Gibbs diagram was used and the results showed that water of the river falls in the rock range and it is affected more by weathering and reaction between water and stone and less by evaporation and crystallization. Assessment of the quality of river water by using graphic methods indicated that the type of water in this area is Ca-HCO₃-Mg. Major ions concentration in Qare-Sou in the universal average was more than but not more than the allowed limit by the World Health Organization and China Standard Organization. A comparison of ions concentration in Gorgan Gulf, seas and oceans showed that the pH in Gorgan Gulf was more than the other seas but in Gorgan Gulf the concentration of anion and cation was less than other seas.

Keywords: hydro-geochemistry, Qare-Sou river, Gorgan gulf, major ions, Gibbs diagram, water quality, graphical methods

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Authors: Holly A. Rick, Melissa McCartney

Abstract:

The role of faculty has changed from the impact of Covid-19. Universities are changing faculty expectations. There is a changes in faculty workloads, and shift in how faculty work within a university. The research will identify areas where faculty are satisfied with their work, areas they would like their organizations to change, and how the faculty life is impacted by outside university obligations. A survey to obtain work-life balance, teaching responsibilities, and how a faculty’s personal life impacts their ability to work at their organization was conducted. The results of this research will identify areas where faculty have opportunities to engage in teaching, to balance their work life, and where organizations can change to support their faculty. Different ways of teaching including hyflex and other multimodal models will allow for faculty to engage in their teaching practice, professional development, and begin to establish work-life balance activities.

Keywords: faculty engagement, faculty responsibilities, HyFlex, teaching, work-life balance

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Authors: Diwan Singh

Abstract:

The ability of non-living Spirogyra sp. biomass for biosorption of copper(II) ions from aqueous solutions was explored. The effect of contact time, pH, initial copper ion concentration, biosorbent dosage and temperature were investigated in batch experiments. Both the Freundlich and Langmuir Isotherms were found applicable on the experimental data (R2>0.98). Qmax obtained from the Langmuir Isotherms was found to be 28.7 mg/g of biomass. The values of Gibbs free energy (ΔGº) and enthalpy change (ΔHº) suggest that the sorption is spontaneous and endothermic at 20ºC-40ºC.

Keywords: biosorption, Spirogyra sp., contact time, pH, dose

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Authors: Nadira Zaidi

Abstract:

The aim of this study is to gain direct feedback of interviewees in a simulated interview process. Reflection based on qualitative data analysis has been utilized through the Gibbs Reflective Cycle, with 30 students as respondents at the Undergraduate level. The respondents reflected on the positive and negative aspects of this active learning process in order to increase their performance in actual job interviews. Results indicate that students engaged in the process successfully imbibed the feedback that they received from the interviewers and also identified the areas that needed improvement.

Keywords: experiential learning, positive and negative impact, reflection, simulated

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Authors: S. Yordchim, G. Anugkakul, T. Gibbs

Abstract:

The English competence of Thai people was examined in the context of knowledge of English in everyday life for SME entrepreneurs, and also integrated with SLA students’ classroom. Second language acquisition was applied to the results of the questionnaires and interview forms. Levels of the need on English used for SME entrepreneurs in Thailand, satisfaction on joining the street classroom project were shown to be significantly high for some certain language functions and satisfaction. Finding suggests that the language functions on etiquette for professional use is essential and useful because lesson learned can be used in the real situation for their career. Implications for the climate of the street classroom are discussed.

Keywords: English classroom, SME entrepreneurs, second language acquisition, Thai students

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Authors: Thomas Arink, Isam Janajreh

Abstract:

The petroleum industry generates significant amounts of waste in the form of drill cuttings, contaminated soil and oily sludge. Drill cuttings are a product of the off-shore drilling rigs, containing wet soil and total petroleum hydrocarbons (TPH). Contaminated soil comes from different on-shore sites and also contains TPH. The oily sludge is mainly residue or tank bottom sludge from storage tanks. The two main treatment methods currently used are incineration and thermal desorption (TD). Thermal desorption is a method where the waste material is heated to 450ºC in an anaerobic environment to release volatiles, the condensed volatiles can be used as a liquid fuel. For the thermal desorption unit dry contaminated soil is mixed with moist drill cuttings to generate a suitable mixture. By thermo gravimetric analysis (TGA) of the TD feedstock it was found that less than 50% of the TPH are released, the discharged material is stored in landfill. This study proposes co-gasification of petroleum waste with waste tires as an alternative to thermal desorption. Co-gasification with a high-calorific material is necessary since the petroleum waste consists of more than 60 wt% ash (soil/sand), causing its calorific value to be too low for gasification. Since the gasification process occurs at 900ºC and higher, close to 100% of the TPH can be released, according to the TGA. This work consists of three parts: 1. a mathematical gasification model, 2. a reactive flow CFD model and 3. experimental work on a drop tube reactor. Extensive material characterization was done by means of proximate analysis (TGA), ultimate analysis (CHNOS flash analysis) and calorific value measurements (Bomb calorimeter) for the input parameters of the mathematical and CFD model. The mathematical model is a zero dimensional model based on Gibbs energy minimization together with Lagrange multiplier; it is used to find the product species composition (molar fractions of CO, H2, CH4 etc.) for different tire/petroleum feedstock mixtures and equivalence ratios. The results of the mathematical model act as a reference for the CFD model of the drop-tube reactor. With the CFD model the efficiency and product species composition can be predicted for different mixtures and particle sizes. Finally both models are verified by experiments on a drop tube reactor (1540 mm long, 66 mm inner diameter, 1400 K maximum temperature).

Keywords: computational fluid dynamics (CFD), drop tube reactor, gasification, Gibbs energy minimization, petroleum waste, waste tires

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Authors: S. Holly, R. Schnitzer, P. Haslberger, D. Zügner

Abstract:

The development of new filler consumables necessitates a high effort regarding samples and experiments to achieve the required mechanical properties and chemistry. In the scope of the development of a metal-cored wire with the target tensile strength of 1150 MPa and acceptable impact toughness, thermodynamic and kinetic calculations via MatCalc were used to reduce the experimental work and the resources required. Micro alloying elements were used to reach the high strength as an alternative approach compared to the conventional solid solution hardening. In order to understand the influence of different micro alloying elements in more detail, the influence of different elements on the precipitation behavior in the weld metal was evaluated. Investigations of the microstructure were made via atom probe and EBSD to understand the effect of micro alloying elements. The calculated results are in accordance with the results obtained by experiments and can be explained by the microstructural investigations. On the example of aluminium, the approach is exemplified and clarifies the efficient way of development.

Keywords: alloy development, high strength steel, MatCalc, metal-cored wire

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Authors: Esmat Mohammadinasab, Mostafa Sadeghi

Abstract:

In this study are computed some thermodynamic properties such as entropy and specific heat capacity, enthalpy, entropy and gibbs free energy in 10 type different Aminoacids using Gaussian software with DFT method and 6-311G basis set. Then some topological indices such as Wiener, shultz are calculated for mentioned molecules. Finaly is showed relationship between thermodynamic peoperties and above topological indices and with different curves is represented that there is a good correlation between some of the quantum properties with topological indices of them. The instructive example is directed to the design of the structure-property model for predicting the thermodynamic properties of the amino acids which are discussed here.

Keywords: amino acids, DFT Method, molecular descriptor, thermodynamic properties

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Authors: Holly Sandberg, Christina McCoy, Khaled Mansy

Abstract:

Eucalyptus Cloeziana, commonly known as Gympie Messmate, is a fast-growing hardwood native to Australia. Its quick growth makes it advantageous for carbon sequestering, while its strength class lends itself to structural applications. Market research shows that the demand for timber is growing, especially mass timber. An environmental product declaration, or EPD, for eucalyptus Cloeziana in the Australian market has been evaluated and compared to the EPD’s of steel and Douglas fir of the same region. An EPD follows a product throughout its life cycle, stating values for global warming potential, ozone depletion potential, acidification potential, eutrophication potential, photochemical ozone creation potential, and abiotic depletion potential. This paper highlights the market potential, as well as the environmental benefits and challenges to using Gympie Messmate as a structural building material. In addition, a case study is performed to compare steel, Douglas fir, and eucalyptus in terms of embodied carbon and structural weight within a single structural bay. Comparisons among the three materials highlight both the differences in structural capabilities as well as environmental impact.

Keywords: eucalyptus, timber, construction, structural, material

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Authors: Fathi Abubrig, Mohamed Delfag, Suad Abuzariba

Abstract:

The influence of the crystal field interactions on the mixed spin-3/2 and spin-5/2 ferromagnetic Ising system is considered by using the mean field theory based on Bogoliubov inequality for the Gibbs free energy. The ground-state phase diagram is constructed, the phase diagrams of the second-order critical temperatures are obtained, and the thermal variation of the sublattice magnetizations is investigated in detail. We find some interesting phenomena for the sublattice magnetizations at particular values of the crystal field interactions.

Keywords: crystal field, Ising system, ferromagnetic, magnetization, phase diagrams

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