A Potent N-(piperidin-4-yl)-1H-pyrrole-2-carboxamide Inhibitor of Adenylyl Cyclase of G. lamblia: Biological Evaluation and Molecular Modelling Studies

In this work, we report a derivative of N-(piperidin-4-yl)-1H-pyrrole-2-carboxamide as a new inhibitor for adenylyl cyclase of Giardia lamblia which was obtained from a study using structural data of the nucleotidyl cyclase 1 (gNC1) of this parasite. For such a study, we developed a model for this specific enzyme by using homology techniques, which is the first model reported for gNC1 of G. lamblia. Our studies show that the new inhibitor has a competitive mechanism of action against this enzyme. 2-Hydroxyestradiol was used as the reference compound for comparative studies. Results in this work are important from two points of view. on the one hand, an experimentally corroborated model for gNC1 of G. lamblia obtained by molecular modelling is presented; on the other hand, the new inhibitor obtained is an undoubtedly excellent starting structure for the development of new metabolic inhibitors for G. lamblia.     

A Model for the Prediction of the Collection Efficiency Characteristics of a Small,Cylindrical Aerosol Sampling Cyclone

Velocity data from a previous study were nondimensionalized and used in conjunction with a computer program which solves the equations for particle trajectory to predict the collection efficiency for the cyclone. Results for the prediction of cutpoint at the same Reynolds number as that for which the velocities were measured, both for a large cyclone of 88.9 mm diameter and another geometrically similar at one half the scale, are excellent. The model predicts cutpoints of 10 μm and 5.1 μm for the large and small cyclone, respectively, while the actual cutpoints determined from aerosol tests were 9.9 μm and 5.2 μ m. The efficiency curve generated by the model was steeper (geometric standard deviation of 1.1) than the efficiency curve determined through the aerosol testing (geometric standard deviation of 1.4). A simplification of the Dirgo and Leith equation fitting Barth's design curve is suggested which provides a significantly better fit of the aerosol data (geometric standard deviation of 1.3). At 1.5N _{R Q}, where N _{R Q} = (4pg)/(πμD _c), the error in prediction of the cutpoint in the large cyclone is less than 8% while at 04N _{R Q} the error is less than 2%. Although results are good over a limited range of Reynolds numbers, the model is strictly applicable only for flows which are dynamically similar to those studied here.     

A Systematic Chemometric Approach to Identify the Geographical Origin of Olive Oils

The verification of the geographical origin of olive oils by analytical techniques is still a challenge. The goal of this work is to explore the application and accuracy of different chemometric tools combined with near infrared spectroscopy (NIR) based analytical methods in the field of geographical authenticity of olive oils. As olive oils associated with different geographical origins are mainly characterized by different fatty acid (FA) and triacylglycerol (TAG) compositions, NIR methods for the fast and reliable determination of these parameters are developed. Next, these NIR methods are used to characterize a comprehensive set of olive oils (n > 5000) derived from 19 different countries. This set of data is used to build a statistical workflow, which allows the determination of the geographical origin of unknown olive oil samples. First of all, the untreated data set is pretreated by k‐means clustering and the selection of the relevant analytical variables by principal component analysis (PCA) and linear discriminant analysis (LDA) and min/max normalization of all parameters. Subsequently, classification is performed with a reduced sample set of the 200 most similar samples identified by k‐nearest neighbor tool (kNN). For classification purpose kNN, LDA, naïve Bayes classifier, and logit regression are applied. Practical Applications: The established statistical workflow can be used to verify the geographical origin of olive oils. The application and usage of up to four different statistical models for classification purpose results in a superior probability of the predicted origin in comparison to the application of only one single statistical classification test. As standardized methods are used as reference methods for building the NIR methods, the FA and TAG composition and the iodine value can be either determined by the standard methods or by the described NIR method. The presented statistical approach will help to build up a system for the verification of the geographical origin of olive oils.     

hITeQ: A new workflow-based computing environment for streamlining discovery. Application in materials science

This paper presents the implementation of the recent methodology called Adaptable Time Warping (ATW) for the automatic identification of mixture of crystallographic phases from powder X-ray diffraction data, inside the framework of a new integrative platform named hIT_eQ. The methodology is encapsulated into a so-called workflow, and we explore the benefits of such an environment for streamlining discovery in R&D. Beside the fact that ATW successfully identifies and classifies crystalline phases from powder XRD for the very complicated case of zeolite ITQ-33 for which has been employed a high throughput synthesis process, we stress on the numerous difficulties encountered by academic laboratories and companies when facing the integration of new software or techniques. It is shown how an integrative approach provides a real asset in terms of cost, efficiency, and speed due to a unique environment that supports well-defined and reusable processes, improves knowledge management, and handles properly multi-disciplinary teamwork, and disparate data structures and protocols.     

Bridging two-liquid theory with molecular simulations for electrolytes: An investigation of aqueous NaCl solution

We reexamine the theoretical framework of electrolyte nonrandom two-liquid model and formulate the binary interaction parameters as functions of species diameter ( σ ), effective interaction strength ( ɛ ), the domain radius around the center species ( R ), and the nonrandomness factor ( α ). We show that these quantities can be directly obtained from molecular simulations using aqueous NaCl as the model system. The binary interaction parameters determined from the simulations are consistent with those obtained from regression of experimental data. Our work provides a molecular interpretation of the classical thermodynamic model and shows a way to predict from molecular simulations the binary interaction parameters for use in process industries. © 2019 American Institute of Chemical Engineers AIChE J, 65: 1315–1324, 2019     

Coarse‐grained models for frontal photopolymerization with evolving conversion profile

We introduce a series of ‘minimal’ models to describe a common light‐driven directional solidification process, known as frontal photopolymerization (FPP ), focusing on experimental observables: the solidification kinetics, light attenuation and spatiotemporal monomer‐to‐polymer conversion. Specifically, we focus on FPP propagation that yields conversion profiles that are not invariant with time, and which cannot be simply described by the presence of mass or heat diffusion. The models are assessed against experimental data for the photopolymerization of a model trimethacrylate system. We find that the simplest model, comprising a single equation of motion for the conversion fraction ? and a generalized Beer–Lambert law, can only describe the experimental data by assuming an unphysical variation in optical absorption. Introducing a ? ‐dependent reaction constant K _eff is found to require a time dependence, regardless of the functional form in ? . We conclude by introducing a ‘minimal’ chemical model, which is based on a simple three‐step reaction scheme involving the spatiotemporal evolution of the photoinitiator fraction, relative fraction of radicals and monomer conversion fraction, that is able to capture the experimental data with a small number of parameters and under reasonable FPP assumptions. Our framework provides important predictive ability for ubiquitous solidification and patterning processes, including three‐dimensional printing, via photopolymerization. © 2017 Society of Chemical Industry     

Alpha‐Linolenic Acid,but Not Palmitic Acid,Negatively Impacts Survival,Asexual Reproductive Rate,and Clonal Offspring Size in Hydra oligactis

Hydra, as sit‐and‐wait predators with limited food selectivity, could serve as model organisms for the analysis of the effect of a particular dietary component on growth and reproduction. We investigated the effect of food quality and of diets enriched with palmitic (PAM) or α‐linolenic acid (ALA) on the life history traits of two hydra species: Hydra oligactis and Hydra vulgaris. We tested the hypothesis that a diet enriched with polyunsaturated fatty acids (PUFA) can stimulate growth and reproduction in simple metazoans with a sit‐and‐wait type of predatory strategy. Our results revealed that a diet based on Artemia nauplii, which are not a natural food for freshwater hydra, stimulated growth, asexual reproduction, and survival in hydra. Artemia nauplii were characterized by the highest lipid content of all used food sources. The analysis of the fatty acid content of hydra indicated the domination the n‐6 fatty acids over n‐3 (eicosapentaenoic acid [EPA], docosahexaenoic acid [DHA], and ALA). Arachidonic acid appeared to be the dominant PUFA in Hydra, irrespective of diet supplementation with palmitic acid or ALA. The dietary supplementation of ALA negatively affected the survival, asexual reproductive rate, and size of clonal offspring of H. oligactis and had no effect on the life history traits of H. vulgaris. Our results also suggest that the hydras are not able to efficiently convert ALA into other essential fatty acids, such as EPA and DHA. To our knowledge, this is the first report about the adverse effects of n‐3 fatty acid supplementation in primitive metazoans such as hydra.     

Predicting the phase equilibria of synthetic petroleum fluids with the PPR78 approach

The PPR78 approach is a group contribution‐based thermodynamic model which combines at constant packing fraction the Peng–Robinson equation of state and a Van Laar‐type g^E model. This article demonstrates that, using classical mixing rules (linear on b and quadratic on a), the PPR78 model may also be seen as a group contribution method for the estimation of the temperature‐dependent k_ij of the widely used PR EoS. Our model is endowed of 15 groups and it is possible to predict the k_ij for any mixture containing alkanes, aromatics, naphthenes, CO₂, N₂, H₂S, and mercaptans. This study exhibits the capability of this approach to predict the phase behavior of synthetic petroleum fluids containing components of different volatilities. The many comparisons between calculated and experimental data on natural gases, crude oils, and gas condensates allow concluding that the PPR78 approach is a successful model for phase equilibria calculations of this kind of mixtures. © 2010 American Institute of Chemical Engineers AIChE J, 2010     

Cure kinetics of a thermosetting liquid dicyanate ester monomer/high-Tg polycyanurate material

The cure of a liquid dicyanate ester monomer, which reacts to form a high-T_g (≈200°C) polycyanurate network, has been investigated using differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR), and a dynamic mechanical technique, torsional braid analysis (TBA). The monomer is cured with and without catalyst. The same one-to-one relationship between fractional conversion and the dimensionless glass transition temperature is found from DSC data for both the uncatalyzed and catalyzed systems, independent of cure temperature, signifying that the same polymeric structure is produced. T_g is the parameter used to monitor the curing reactions since it is uniquely related to conversion, is sensitive, is accurately determined, and is also directly related to the solidification process. The rate of uncatalyzed reaction is found to be much slower than that of the catalyzed reaction. The apparent overall activation energy for the uncatalyzed reaction is found to be greater than that of the catalyzed reaction (22 and 13 kcal/mol, respectively) from time–temperature superposition of experimental isothermal T_g vs. In time data to form kinetically-controlled master curves for the two systems. Although the time–temperature superposition analysis does not necessitate knowledge of the rate expression, it has limitations, because if the curing process consists of parallel reactions with different activation energies, as is considered to be the case from analysis of the FTIR data, there should not be a kinetically-controlled master curve. Consequently, a kinetic model, which can be satisfactorily extrapolated, is developed from FTIR isothermal cure studies of the uncatalyzed reaction. The FTIR data for the uncatalyzed system at high cure temperatures, where the material is in the liquid or rubbery states throughout cure, 190 to 220°C, are fitted by a model of two parallel reactions, which are second-order and second-order autocatalytic (with activation energies of 11 and 29 kcal/mol), respectively. Using the model parameters determined from the FTIR studies and the relationship between T_g and conversion from DSC studies, T_g, vs. time curves are calculated for the uncatalyzed system and found to agree with DSC experimental results for isothermal cure temperatures from 120 to 200°C to even beyond vitrification. The DSC data for the catalyzed system are also described by the same kinetic model after incorporating changes in the pre-exponential frequency factors (due to the higher concentration of catalyst) and after incorporating diffusion-control, which occurs prior to vitrification in the catalyzed system (but well after vitrification in the uncatalyzed system). Time–temperature-transformation (TTT) isothermal cure diagrams for both systems are calculated from the kinetic model and compared to experimental TBA data. Experimental gelation is found to occur at a conversion of approximately 64% in the catalyzed system by comparison of experimental macroscopic gelation at the various curing temperatures and iso-T_g (iso-conversion) curves calculated from the kinetic model. © 1993 John Wiley & Sons, Inc.     

Powder Technology Handbook edited by Keishi Gotoh,Hiroaki Masuda and Ko Higashitani Marcel Dekker,Inc., Cimarron Rd., Monticello,NY 12701 Second Edition. 1997, 944 pages.

Abstract:

In 2000, the U.K. government's Energy Efficiency Best Practice Programme commissioned a survey to determine the energy consumption of spray dryers within the chemicals, foods, and ceramics industries. The results of this survey, which included dryers having evaporation rates ranging from 0.1 to 12 t/h, revealed values of the specific energy consumption E _s varying from around 3 to 20 GJ/t water evaporated. The average for all dryers included in the survey was 4.87 GJ/t. The fuel-to-electricity consumption ratio averaged around 27. The data obtained in the survey were interpreted with the aid of a newly developed model that enabled the performance of a particular dryer to be compared with that of its ideal adiabatic counterpart. Using the model, it was estimated that around 29% of the energy supplied to the dryers included in the survey was being wasted.     

A new empirical viscosity model for ceramic suspensions

This paper presents a new predictive viscosity model for ceramic suspensions. Starting from Einstein's model (1906), various theoretical, empirical, and phenomenological models have been proposed for different suspension systems. However, there is still a lack of reliable model for ceramic suspensions used in colloidal ceramic shape-forming methods. Here, the rheological properties of ceramic suspensions comprising NiO/YSZ (nickel oxide/yttria stabilized zirconia) as the ceramic powder, and furfuryl alcohol as the suspending media were measured over a range of shear-rates (between 1 and 1000 s⁻¹) and different solid volume fractions from 0 to 0.4010. An empirical equation was then developed for the ceramic suspensions using the mobility parameter (?/(?_m−?)), which links Einstein's model with the more recent relative viscosity models. The proposed model was used to predict the relative viscosity data, showing excellent agreement to the experimental data from this study and with reported data in literature for other ceramic systems. The model was also used to estimate the maximum solid volume fraction for the ceramic suspensions (?_m=0.571), with better accuracy than those estimated by existing models.     

Modelling the Dynamic Dependence Structure in Multivariate Financial Time Series

Abstract. The dependence structure in multivariate financial time series is of great importance in portfolio management. By studying daily return histories of 17 exchange‐traded index funds, we identify important features of the data, and we propose two new models to capture these features. The first is an extension of the multivariate BEKK (Baba, Engle, Kraft, Kroner) model, which includes a multivariate t‐type error distribution with different degrees of freedom. We demonstrate that this error distribution is able to accommodate different levels of heavy‐tailed behaviour and thus provides a better fit than models based on a multivariate t‐with a common degree of freedom. The second model is copula based, and can be regarded as an extension of the standard and the generalized dynamic conditional correlation model [Engle, Journal of Business and Economics Statistics (2002) Vol. 17, 425–446; Cappiello et al. (2003) Working paper, UCSD] to a Student copula. Model comparison is carried out using criteria including the Akaike information criteria and Bayesian information criteria. We also evaluate the two models from an asset‐allocation perspective using a three‐asset portfolio as an example, constructing optimal portfolios based on the Markowitz theory. Our results indicate that, for our data, the proposed models both outperform the standard BEKK model, with the copula model performing better than the extension of the BEKK model.     

Desorption of free radicals in semibatch emulsion polymerization of methyl acrylate

Desorption of free radicals from particles can cause an emulsion polymerization system to deviate from Smith–Ewart case II kinetics. A mechanistic model has been developed to predict the effect of desorption of radicals from particles on the kinetics of semibatch emulsion polymerization of methyl acrylate under the monomer-starved condition. Experimental data available in the literature are used to assess the proposed kinetic model. The model predicts the experimental data reasonably well for a wide range of monomer feed rates. The rate of polymerization increases with an increase in the rate of monomer addition. The kinetic data are also useful in evaluating the desorption rate constant (K′_d) for methyl acrylate. The best fitted value of K′_d at 50°C is 4 × 10^-12 cm²/s, which is in good agreement with the theoretical values predicted by desorption theory. © 1995 John Wiley & Sons, Inc.     

The influence of talc as a nucleation agent on the nonisothermal crystallization and morphology of isotactic polypropylene: The application of the Lauritzen–Hoffmann,Avrami, and Ozawa theories

A new method is proposed, which can be used to analyze the influence of different additives and fillers on the nonisothermal crystallization of polymers. The composites of talc in isotactic polypropylene (i‐PP) were prepared using a corotating twin‐screw extruder. The compounds were subsequently dried and injection molded. PP morphology and talc dispersion were visualized using optical microscopy and computed tomography. Wide‐angle X‐ray scattering and small‐angle X‐ray scattering measurements provided an insight into the crystal structure of PP. The data obtained from nonisothermal DSC measurements were fitted to the Avrami model for the nonisothermal case. The calculated Avrami's exponent (n), which takes into account the influence of talc on the nucleation and growth of the PP crystals, was used in the combination of Lauritzen–Hoffman and Ozawa models to calculate the nucleation parameter (K_g). A good agreement was found between the model predictions and literature values. The examination shows that the developed model extension gives an expected trend in the case of i‐PP filled with talcs from the same origin but with different particle sizes. Furthermore, it is shown that delaminated talc with a higher specific surface is more efficient in nucleation of i‐PP. Thus, the introduced model extension could be a useful tool for comparing of nucleation ability of different additives in the crystallization of polymers. © 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012     

Multi‐period planning,design, and strategic models for long‐term,quality‐sensitive shale gas development

In this work we address the long‐term, quality‐sensitive shale gas development problem. This problem involves planning, design, and strategic decisions such as where, when, and how many shale gas wells to drill, where to lay out gathering pipelines, as well as which delivery agreements to arrange. Our objective is to use computational models to identify the most profitable shale gas development strategies. For this purpose we propose a large‐scale, nonconvex, mixed‐integer nonlinear programming model. We rely on generalized disjunctive programming to systematically derive the building blocks of this model. Based on a tailor‐designed solution strategy we identify near‐global solutions to the resulting large‐scale problems. Finally, we apply the proposed modeling framework to two case studies based on real data to quantify the value of optimization models for shale gas development. Our results suggest that the proposed models can increase upstream operators’ profitability by several million U.S. dollars. © 2016 American Institute of Chemical Engineers AIChE J, 62: 2296–2323, 2016     

Optimization of E. coli tip-sonication for high-yield cell-free extract using finite element modeling

Optimal tip sonication settings, namely tip position, input power, and pulse durations, are necessary for temperature sensitive procedures like preparation of viable cell extract. In this paper, the optimum tip immersion depth (20–30% height below the liquid surface) is estimated which ensures maximum mixing thereby enhancing thermal dissipation of local cavitation hotspots. A finite element (FE) heat transfer model is presented, validated experimentally with (R² > 97%) and used to observe the effect of temperature rise on cell extract performance of Escherichia coli BL21 DE3 star strain and estimate the temperature threshold. Relative yields in the top 10% are observed for solution temperatures maintained below 32°C; this reduces below 50% relative yield at temperatures above 47°C. A generalized workflow for direct simulation using the CONSOL code as well as master plots for estimation of sonication parameters (power input and pulse settings) is also presented.     

Shrinking rate of conducting grains in HCl–protonated polyaniline,polypyrrole, and polypyrrole/polyaniline blends with their thermal aging

The dc electrical conductivity (σ) of HCl‐protonated polyaniline, polypyrrole, and their blends was measured from 80 to 300 K for thermal aging times between approximately 0 and 600 h. The thermal aging took place at 70°C under room atmosphere. The change of σ with the temperature (T) and the decrease of σ with the thermal aging time (t) are consistent with a granular metal type structure, in which conductive grains are randomly distributed into an insulating matrix. Aging makes the grains shrink in a corrosion‐like process. From σ = σ(T) measurements the ratio s/d, where s is the average separation between the grains and d their diameter, as well as the rate d(s/d)/dt of their decrease with t were calculated. These revealed that the conductive grains consist of a shell, in which aging proceeds at a decreasing rate, and a central core, which is consumed at a much slower rate. Our measurements not only permitted the estimation of the shell thickness, which lies between 0 and 5 Å, but also gave quantitative information about the quality of the shells and the cores from their aging rates. The shells are consumed with an average rate of d(s/d)/dt = 6.6 × 10^?4 (h^?1), which is about 5 times greater than the more durable cores. © 2005 Wiley Periodicals, Inc. J Appl Polym Sci 97: 117–122, 2005     

Experimental validation of a regression‐based predictive model for elastic constants of open mesh tubular diamond‐braid composites

The prediction of elastic constants of open‐mesh diamond braids has not been adequately studied. The objective of this work is to provide a further comparison of longitudinal elastic and shear moduli regression equations previously developed with experimental data from in‐house experiments; to determine the regression equations linearity limits; and to provide a validated predictive model for E _x, E _y and G _xy for large open mesh composites. The results of the model match well with experimental findings for close‐mesh braided composites; however, for open‐mesh braided composites the results show differences. Also, the lower linearity limit (LLL) of the model for different fiber‐matrix systems were calculated and discussed. The comparison of initial experimental findings of the open‐mesh structures and the model suggests a full characterization of the model can be possible by increasing the experimental data pool in the literature which is currently very limited. POLYM. COMPOS., 2011. © 2010 Society of Plastics Engineers     

Kinetic analysis of relaxation process for the epoxy network diglycidyl ether of bisphenol A/m‐xylylenediamine

The relaxation kinetic of the epoxy network diglycidyl ether of bisphenol A (BADGE n = 0) and m‐xylylenediamine (m‐XDA) was analyzed from DSC experimental data, using different theoretical models. Based on a Petrie model, which involved separate contributions of temperature and structure, three characteristic parameters were calculated: a preexponential factor A, an apparent activation energy E_H, and a parameter C, which indicate the dependency of relaxation time on structure. This model allowed us to calculate the relaxation function at different ageing temperatures. Another method used to study a relaxation kinetic was the Kovacs–Hutchinson model, which takes into account the dependency of the relaxation time on temperature and structure. The last model used was a two‐parameter equation from Williams–Watts, where the relaxation time is independent of temperature. Using data of characteristic times a master curve for the relaxation function was obtained. © 2005 Wiley Periodicals, Inc. J Appl Polym Sci 96: 1591–1595, 2005