SEDNTERP: a calculation and database utility to aid interpretation of analytical ultracentrifugation and light scattering data.

Proper interpretation of analytical ultracentrifugation (AUC) data for purified proteins requires ancillary information and calculations to account for factors such as buoyancy, buffer viscosity, hydration, and temperature. The utility program SEDNTERP has been widely used by the AUC community for this purpose since its introduction in the mid-1990s. Recent extensions to this program (1) allow it to incorporate data from diffusion as well as AUC experiments; and (2) allow it to calculate the refractive index of buffer solutions (based on the solute composition of the buffer), as well as the specific refractive increment (dn/dc) of proteins based on their composition. These two extensions should be quite useful to the light scattering community as well as helpful for AUC users. The latest version also adds new terms to the partial specific volume calculations which should improve the accuracy, particularly for smaller proteins and peptides, and can calculate the viscosity of buffers containing heavy isotopes of water. It also uses newer, more accurate equations for the density of water and for the hydrodynamic properties of rods and disks. This article will summarize and review all the equations used in the current program version and the scientific background behind them. It will tabulate the values used to calculate the partial specific volume and dn/dc, as well as the polynomial coefficients used in calculating the buffer density and viscosity (most of which have not been previously published), as well as the new ones used in calculating the buffer refractive index.

Monitoring of lysozyme thermal denaturation by volumetric measurements and nanoDSF technique in the presence of N-butylurea.

The results of thermal studies of denaturation of hen egg white lysozyme (HEWL) in water and an aqueous solution of N-butylurea (BU) are presented. High-precision densimetric measurements were used to characterize and analyze the changes of the specific volume, v, during temperature elevation. The temperature of the midpoint of protein denaturation was also determined by nanoDSF technique (differential scanning fluorimetry). The densities of lysozyme solutions were measured at temperatures ranging from 298.15 to 353.15 K with an interval of 5 K at atmospheric pressure (0.1 MPa). The concentration of the protein covered the range from 2 to 20 mg per 1 ml of the solution. The optimal range of the concentration for the densimetric measurements was roughly estimated. In the transition region, the structural changes of the protein are accompanied by the biggest increase of ν values with temperature. Our measurements show that this effect can be monitored from volumetric data without precise determination of protein concentration. The results prove that a two-state model of denaturation could be used for data interpretation. Contrary to common misconception, the volumetric measurements suggest that the denatured protein does not necessarily need to be in a fully extended state. In this way, the 'protein volume paradox' could be explained. The surface area of the protein remains unchanged and thus the increase of the specific volume of the protein is relatively small. Additionally, the self-stabilizing effect of the protein in BU solution was reported. For the HEWL in pure water, this phenomenon was not observed.

Evaluation of different hydrocolloids to improve dough rheological properties and bread quality of potato-wheat flour.

The aim of study was to investigate the effect of hydroxylpropylmethylcellulose (HPMC), arabic gum (AG), konjac glucomannan (KG) and apple pectin (AP) at 2% (w/w, potato-wheat flour basis) on the potato-wheat dough (the mass ratio was 1:1) rheological, fermentation and bread making properties. The tan δ of potato-wheat dough was significantly increased upon addition of adding HPMC which was close to wheat dough (0.531). Moreover, dough height during fermentation process was significantly improved on addition of hydrocolloids, with the order of HPMC (23.1 mm) > AP (19.3 mm) > AG (18.6 mm) > KG (13.6 mm). Protein bands of potato-wheat dough were pale in the presence of hydrocolloids, suggesting the formation of higher molecular weight aggregates formed between proteins-hydrocolloids or proteins-proteins after fermentation process. Furthermore, HPMC significantly increased specific volume (from 1.45 to 2.22 ml/g), and hydrocolloids restricted the retrogradation of starch in potato-wheat breads.

Classification of whole wheat flour using a dimensionless number.

The rheological standards currently used for classifying refined wheat flour for technological quality of bread are also used for whole wheat flours. The aim of this study was to evaluate the rheological and technological behavior of different whole wheat flours, as well as pre-mixes of refined wheat flour with different replacement levels of wheat bran, to develop a dimensionless number that assigns a numerical scale using results of rheological parameters to solve this problem. Through farinograph and extensograph results, most whole wheat flours evaluated presented parameters recommended for bread making, according to the current classification. However, the specific volume of breads elaborated with these flours was not suitable, that is, the rheological analyses were not able to predict the specific volume of pan bread. The development of the Sehn-Steel dimensionless number allowed establishing a classification of whole wheat flours as "suitable" (Sehn-Steel dimensionless number between 62 and 200) or "unsuitable" for the production of pan bread (Sehn-Steel dimensionless number lower than 62). Moreover, an equation that can predict the specific volume of whole pan bread through this dimensionless number was developed.

The effects of certain enzymes on the rheology of dough and the quality characteristics of bread prepared from wheat meal.

This study was carried out to evaluate the effects of amyloglucosidase, glucose oxidase, hemicellulase (mainly consist of endo-1,4-ß-xylanase), cellulase, lipase, and the combination of phospholipase and hemicellulase (phospholipase + hemicellulase) on the extensographic properties of dough and the quality characteristics of bread prepared from wheat meal. The enzymes were added separately in two different amounts. The addition of glucose oxidase (at 0.0003-0.001%) caused a significant decrease in the resistance to extension, ratio of resistance to extensibility and energy values of the wheat meal dough compared with the control dough. The addition of hemicellulase (at 0.001-0.005%) and phospholipase + hemicellulase (at 0.0006-0.0009%) also improved the wheat meal dough rheology by reducing the resistance to extension and the ratio of resistance to extensibility. Glucose oxidase (at 0.0003-0.001%), hemicellulase (at 0.001-0.005%) and phospholipase + hemicellulase (at 0.0006-0.0009%) addition improved the specific volume of wheat meal bread compared with the control bread. Increasing the dosage of glucose oxidase from 0.0003 to 0.001% caused a further increase in the specific volume of wheat meal bread. The addition of hemicellulase (at 0.001-0.005%) caused a significant decrease in the baking loss and an increase in the moisture content of wheat meal bread compared with the control bread. The addition of amyloglucosidase (at 0.000875-0.001%), lipase (at 0.0002-0.001%) and cellulase (at 0.0003-0.0005%) did not considerably affected the dough rheological and the quality characteristics of wheat meal bread.

Optimization of taro mucilage and fat levels in sliced breads.

Bread is one of the most commonly consumed foods, and much ongoing research is aimed at meeting the demand for higher quality bread products in terms of greater volume and softness with characteristic flavor, aroma and color. The goal of the present study was to optimize the amounts of lyophilized taro mucilage and hydrogenated vegetable fat added to sliced bread formulations to improve the physical characteristics of the bread while reducing lipid levels and maintaining good sensorial quality. For the analysis, a central composite rotatable design (CCRD) was used for the two factors, resulting in 11 total experiments. Physical, chemical, and sensory analyses were performed. Breads containing taro mucilage were soft and exhibited good sensorial quality. Optimal amounts of the two factors studied were determined using response surface methodology to produce breads with greater specific volume, higher bread-making quality, and lower fat levels than current formulations. The optimal levels of lyophilized taro mucilage and hydrogenated vegetable fat in the sliced bread formulation were 0.73 g 100 g(-1) and 1.58 g 100 g(-1), respectively.

Impact of Baking Powder and Leavening Acids on Batter and Pound Cake Properties.

In most soft wheat products such as cakes, baking powder (BP) plays an important role in achieving the desired product volume through batter aeration by the release of CO2 during baking. However, the optimization of a blend of constituents in BP is minimally documented, especially the selection of acids, which is often supported by the suppliers based on their experience. The objective of this study was to evaluate the impact of two sodium acid pyrophosphate leavening acids (SAPP10 and SAPP40) at different levels in BP on final pound cake properties. A central composite design of the response surface methodology (RSM) was used to design the blend ratio of SAPP with different amounts of BP to investigate some selected cake parameters such as specific volume and conformation. Results showed that increasing the BP level significantly increased the batter specific volume and porosity but dropped as BP approached maximum (4.52%). The batter pH was influenced by SAPP type; SAPP40 presented a relatively sufficient neutralization of the leaving system as compared to SAPP10. Furthermore, lower BP levels resulted in cakes with large air cells, which presented a non-homogeneous crumb grain. This study therefore highlights the need to identify the optimum amount of BP to attain the desired product qualities.

Modification of Soft Wheat Protein for Improving Cake Quality by Superheated Steam Treatment of Wheat Grain.

Many varieties of soft wheat in China cannot fully satisfy the requirements of making high-quality cakes due to their undesirable protein properties, which leads to shortages of high-quality soft wheat flour. Therefore, a modification of soft wheat protein is essential for improving the quality of soft wheat and thus improving cake quality. In order to modify the protein properties of soft wheat used for cake production, superheated steam (SS) was used to treat soft wheat grains at 165 °C and 190 °C for 1, 2, 3, 4, and 5 min, respectively, followed by the milling of wheat grains to obtain refined wheat flour. The properties of proteins and cakes were analyzed using refined wheat flour as materials. First, changes in the structures of wheat proteins were analyzed by determining the solubility, molecular weight distribution and secondary structure of proteins in wheat flour. Secondly, changes in the functional properties of proteins were analyzed by determining the foaming properties and emulsifying properties of proteins in wheat flour. Finally, the specific volume and texture of cakes with wheat flour milled from SS-treated wheat were analyzed. At the initial stage of SS treatment, some of the gliadin and glutenin aggregated, and the gluten macro-polymer (GMP) contents increased. This allowed a more stable gluten network to form during dough kneading, leading to an improvement in dough elasticity. In addition, a short time period (1-3 min) of SS treatment improved the emulsifying properties and foaming ability of wheat protein, which helped to improve the specific volume and texture of cakes. Increasing the SS temperature from 165 °C to 190 °C reduced the optimal treatment time needed to improve cake quality from 3 min to 1 min. SS treatment for longer time (>3 min) periods led to severe protein aggregation and a decrease in the foaming ability and emulsifying properties of protein, which led to a deterioration in the cake quality. Thus, SS treatment at 165 °C for 1-3 min and 190 °C for 1 min could be a suitable method of improving the physicochemical properties of soft wheat used to make cakes with high specific volumes and good texture.

Structural features and mechanism of crystallization of nanocomposites based on maleinated high density polyethylene and carbon black.

The results of studying the structural features of nanocomposites by electron microscopy, X-ray diffraction analysis, derivatography and stepwise dilatometry are presented. The kinetic regularities of crystallization of nanocomposites based on Exxelor PE 1040-modified high density polyethylene HDPE* and carbon black (CB) are considered by the method of stepwise dilatometry: the dependence of specific volume on temperature. Dilatometric studies were carried out in the temperature range of 20-210 °C. The concentration of nanoparticles was varied within 1.0, 3.0, 5.0, 10, and 20 wt%. In the process of studying the temperature dependence of the specific volume of nanocomposites, it was found that a first-order phase transition occurs for HDPE* samples with 1.0-10 wt% CB content at 119 °C, and for a sample with 20 wt% CB at 115 °C. The study of the process kinetics of nanocomposites isothermal crystallization showed that, for nanocomposites with 1.0-10 wt% CB content, the mechanism of the process is characterized by the formation of a three-dimensional spherulite structure with continuously formed homogeneous and heterogeneous nucleation centers. A substantiated theoretical analysis and interpretation of the discovered regularities of the crystallization process and the growth mechanism of crystalline formations is given. Derivatographic studies of nanocomposites were carried out, according to which the features of changes in the thermal-physical properties of nanocomposites depending on the content of carbon black were established. The results of X-ray diffraction analysis of nanocomposites with 20 wt% carbon black content are presented, according to which there is a slight decrease in their degree of crystallinity.

Estimation of thermodynamic properties of environmentally friendly new-generation R515B and R450A as an alternative to R134a.

In the analysis of vapor compression refrigeration systems, simple and effective mathematical formulas are required to determine the thermodynamic properties of refrigerants. This study aims to determine the thermodynamic properties such as enthalpy, entropy, and specific volume of environmentally friendly new-generation refrigerants (R515B and R450A) with low global warming potential using gene expression programming (GEP). The thermodynamic properties calculated using the formulations obtained from the GEP model and the actual thermodynamic properties obtained from the REFROP software were compared. Performance evaluation criteria such as R2, root mean square error, and mean absolute percent error are in the range of 0.86 to 0.999, 0.0000285-6.489, and 0.0009-0.35, respectively, and these values are acceptable. This study offers simple and efficient formulations to calculate the thermodynamic properties of new-generation refrigerants without the need for any software. So, the simulation of cooling and heat pump systems will be greatly facilitated.

On the dimorphism of prednisolone: The topological pressure-temperature phase diagram involving forms I and II.

The dimorphism of the corticosteroid anti-inflammatory drug prednisolone has been investigated by the construction of a topological pressure-temperature phase diagram, using crystallographic and calorimetric data. The system is enantiotropic, because the temperature of the I-II equilibrium under atmospheric conditions (400-463 K) is lower than that of the two melting equilibria (518.7 K for form II and 526.3 K for form I). The slope of the I-II equilibrium in the pressure-temperature phase diagram is negative and relatively steep; therefore, form II, which is the stable form at room temperature, will not easily encounter conditions where form I will become stable even under industrial processing conditions. On the other hand, extreme small amounts of form I have been observed to spontaneously transform into form II in a time interval of about six years at room temperature and it can be concluded that although form I is very persistent under ambient conditions, it does slowly convert into form II. Moreover, the system does not obey the density rule.

Crystalline tetrazepam as a case study on the volume change on melting of molecular organic compounds.

The volume change on melting is a rarely studied quantity and it is not well understood even if it must reflect the changes in interaction between the solid and the liquid state. It is part of the solid-state information for materials and pharmaceuticals and it is important for the reliability of polymorph stability study results. Using the crystal structure of monoclinic tetrazepam at 150 K and at room temperature, in addition to powder X-ray diffraction as a function of the temperature, the specific volume of tetrazepam has been determined over a large temperature domain. In combination with a pressure-temperature curve for the melting of tetrazepam, its volume change on melting could be determined. With this information and previous data from the literature, the assumption that the volume of the solid increases on average with 11% on melting has been investigated. It can be concluded that this value is not constant; however so far, no simple relationship has been found to relate the solid state to its volume change on melting and using 11% remains best practice. A comparison of the tetrazepam crystal structure with diazepam and nordiazepam has been provided too.

Effects of insoluble dietary fiber and ferulic acid on the quality of steamed bread and gluten aggregation properties.

The effects of insoluble dietary fiber (IDF) and ferulic acid (FA) on steamed bread quality and gluten aggregation properties were investigated. IDF and FA increased the hardness and decreased the specific volume of steamed bread, except for 0.3 g of FA. Compared to the control sample, the hardness of steamed bread with 0.3 g of FA decreased by 36%, and the specific volume increased by 10.91%. FA promoted gluten aggregation through a cross-linking reaction because the sodium dodecyl sulfate extractable protein (SDSEP) of gluten with 1.8 g of FA decreased by 61.32% compared to the control sample under non-reducing condition. The ζ-potential of gluten during the proofing and steaming stages decreased by 46.64% and 68.10% with the increase in IDF, which showed that IDF promoted gluten aggregation by reducing the electrostatic repulsion. Gluten aggregation caused by IDF and FA could be the main reason for steamed bread deterioration.

Thermal, Rheological, Mechanical, and Electrical Properties of Polypropylene/Multi-Walled Carbon Nanotube Nanocomposites.

In this paper, nanocomposites based on polypropylene (PP) filled with up to 5 wt.% of multi-walled carbon nanotubes (MWCNTs) were investigated for determining the material property data used in numerical simulation of manufacturing processes such as the injection molding and extrusion. PP/MWCNT nanocomposite pellets were characterized for rheological behavior, crystallinity, specific volume and thermal conductivity, while injection-molded samples were characterized for mechanical and electrical properties. The addition of MWCNTs does not significantly change the melting and crystallization behavior of the PP/MWCNT nanocomposites. The effect of MWCNTs on melt shear viscosity is more pronounced at low shear rates and MWCNT loadings of 1-5 wt.%. However, with the addition of up to 5 wt.% of MWCNTs, the PP/MWCNT nanocomposite still behaves like a non-Newtonian fluid. The specific volume of the PP/MWCNT nanocomposites decreases with increasing MWCNT loading, especially in the MWCNT range of 1-5 wt.%, indicating better dimensional stability. The thermal conductivity, depending on the pressure, MWCNT wt.% and temperature, did not exceed 0.35 W/m·K. The PP/MWCNT nanocomposite is electrical non-conductive up to 3 wt.%, whereas after the percolating path is created, the nanocomposite with 5 wt.% becomes semi-conductive with an electrical conductivity of 10-1 S/m. The tensile modulus, tensile strength and stress at break increase with increasing MWCNT loading, whereas the elongation at break significantly decreases with increasing MWCNT loading. The Cross and modified 2-domain Tait models are suitable for predicting the melt shear viscosity and specific volume as a function of MWCNTs, respectively. These results enable users to integrate the PP/MWCNT nanocomposites into computer aided engineering analysis.

A Systematic Review on Gluten-Free Bread Formulations Using Specific Volume as a Quality Indicator.

This study aimed to perform a systematic review on gluten-free bread formulations using specific volumes as a quality indicator. In this systematic review, we identified 259 studies that met inclusion criteria. From these studies, 43 met the requirements of having gluten-free bread with a specific volume greater than or equal to 3.5 cm3/g. Other parameters such as the texture profile, color (crumb and crust), and sensory analysis examined in these studies were presented. The formulations that best compensated the lack of the gluten-network were based on the combination of rice flour, rice flour with low amylose content, maize flour, rice starch, corn starch, potato starch, starch with proteins and added with transglutaminase (TGase), and hydrocolloids like hydroxypropylmethylcellulose (HPMC). Of the 43 studies, three did not present risk of bias, and the only parameter evaluated in common in the studies was the specific volume. However, it is necessary to jointly analyze other parameters that contribute to the quality, such as texture profile, external and internal characteristics, acceptability, and useful life of the bread, especially since it is a product obtained through raw materials and unconventional ingredients.

On the Stiffness of Gold at the Nanoscale.

The density and compressibility of nanoscale gold (both nanospheres and nanorods) and microscale gold (bulk) were simultaneously studied by X-ray diffraction with synchrotron radiation up to 30 GPa. Colloidal stability (aggregation state and nanoparticle shape and size) in both hydrostatic and nonhydrostatic regions was monitored by small-angle X-ray scattering. We demonstrate that nonhydrostatic effects due to solvent solidification had a negligible influence on the stability of the nanoparticles. Conversely, nonhydrostatic effects produced axial stresses on the nanoparticle up to a factor 10× higher than those on the bulk metal. Working under hydrostatic conditions (liquid solution), we determined the equation of state of individual nanoparticles. From the values of the lattice parameter and bulk modulus, we found that gold nanoparticles are slightly denser (0.3%) and stiffer (2%) than bulk gold: V0 = 67.65(3) Å3, K0 = 170(3)GPa, at zero pressure.

Continuous Two-Domain Equations of State for the Description of the Pressure-Specific Volume-Temperature Behavior of Polymers.

The two-domain Schmidt equation of state (EoS), which describes the pressure-specific volume-temperature (pvT) behavior of polymers in both the equilibrium molten/liquid state and non-equilibrium solid/glassy state, is often used in the simulation of polymer processing. However, this empirical model has a discontinuity problem and low fitting accuracy. This work derived a continuous two-domain pvT model with higher fitting accuracy compared with the Schmidt model. The cooling rate as an obvious influencing factor on the pvT behavior of polymers was also considered in the model. The interaction parameters of the equations were fitted with the experimental pvT data of an amorphous polymer, acrylonitrile-butadiene-styrene (ABS), and a semi-crystalline polymer, polypropylene (PP). The fitted results by the continuous two-domain EoS were in good agreement with the experimental data. The average absolute percentage deviations were 0.1% and 0.16% for the amorphous and semi-crystalline polymers, respectively. As a result, the present work provided a simple and useful model for the prediction of the specific volume of polymers as a function of temperature, pressure, and cooling rate.

Characterization of the ergometric properties of commercial bioactive dairy peptides.

The thermodynamic properties of bioactive peptides provide insights into their functional behavior and their biological efficacy. We conducted precise analyses of the density, the ultrasonic velocity and the relative attenuation of serial dilutions of three commercial dairy peptides prepared by enzymatic methods. From these we determined the partial specific volume and the partial specific adiabatic compressibility coefficient for the peptides. At concentrations greater than ~2.5 â€‹mg â€‹mL-1, the apparent values for specific volume and adiabatic compressibility were constant, differing between the three peptides at ±3% for specific volume and ±70% for compressibility. Both specific volume and adiabatic compressibility were highly dependent on concentration, indicating the importance of precise low concentration measurements to obtain correct values for these thermodynamic parameters. From these parameters it was apparent that restructuring of water molecules around the peptides (and their associated counterions) led to compact solutes that were also incompressible. These thermodynamic analyses are critical for understanding how the properties and the beneficial effects of bioactive peptides are influenced by their chemical environment.

The phase relationship between the pyrazinamide polymorphs α and γ.

Pyrazinamide is an active pharmaceutical compound for the treatment of tuberculosis. It possesses at least four crystalline polymorphs. Polymorphism may cause solubility problems as the case of ritonavir has clearly demonstrated; however, polymorphs also provide opportunities to improve pharmaceutical formulations, in particular if the stable form is not very soluble. The four polymorphs of pyrazinamide constitute a rich system to investigate the usefulness of metastable forms and their stabilization. However, despite the existence of a number of papers on the polymorphism of pyrazinamide, well-defined equilibrium conditions between the polymorphs appear to be lacking. The main objectives of this paper are to establish the temperature and pressure equilibrium conditions between the so-called α and γ polymorphs of pyrazinamide, its liquid phase, and vapor phase and to determine the phase-change inequalities, such as enthalpies, entropies, and volume differences. The equilibrium temperature between α and γ was experimentally found at 392(1) K. Moreover, vapor pressures and solubilities of both phases have been determined, clearly indicating that form α is the more stable form at room temperature. High-pressure thermal analysis and the topological pressure-temperature phase diagram demonstrate that the γ form is stabilized by pressure and becomes stable at room temperature under a pressure of 260 MPa.

Experimental Investigation of the Melt Shear Viscosity, Specific Volume and Thermal Conductivity of Low-Density Polyethylene/Multi-Walled Carbon Nanotube Composites Using Capillary Flow.

Understanding the flow behavior of polymer/carbon nanotube composites prior to melt processing is important for optimizing the processing conditions and final product properties. In this study, the melt shear viscosity, specific volume and thermal conductivity of low-density polyethylene (LDPE) filled with multi-walled carbon nanotubes (MWCNTs) were investigated for representative processing conditions using capillary rheometry. The experimental results show a significant increase in the melt shear viscosity of the LDPE/MWCNT composite with nanotube loadings higher than 1 wt.%. Upon increasing shear rates, the composites flow like a power-law fluid, with a shear-thinning index less than 0.4. The specific volume decreases with increasing pressure and nanotube loading, while the pVT transition temperature increases linearly with increasing pressure. The thermal conductivity of the LDPE/MWCNT composite is nearly independent of nanotube loading up to the thermal percolation threshold of 1 wt.% and increases linearly with further increases in nanotube loading, reaching 0.35 W/m·K at 5 wt.%. The Carreau-Winter and Cross viscosity models and Tait equation, respectively, are able to predict the shear viscosity and specific volume with a high level of accuracy. These results can be used not only to optimize processing conditions through simulation but also to establish structure-property relationships for the LDPE/MWCNT composites.