Nonadditivity Parameter Research Articles

Self-Assembling of Nonadditive Mixtures Containing Patchy Particles with Tunable Interactions.

Mixtures of nanoparticles (NPs) with hybridizing grafted DNA or DNA-like strands have been of particular interest because of the tunable selectivity provided for the interactions between the NP components. A richer self-assembly behavior would be accessible if these NP-NP interactions could be designed to give nonadditive mixing (in analogy to the case of molecular components). Nonadditive mixing occurs when the mixed-state volume is smaller (negative) or larger (positive) than the sum of the individual components' volumes. However, instances of nonadditivity in colloidal/NP mixtures are rare, and systematic studies of such mixtures are nonexistent. This work focuses on patchy NPs whose patches (coarsely representing grafted hybridizing DNA strands) not only encode selectivity across components but also impart a tunable nonadditivity by varying their extent of protrusion. To guide the exploration of the relationship between phase behavior and nonadditivity for different patches' designs, the NP-NP potential of mean force (PMF) and a nonadditive parameter were first calculated. For one-patch NPs, different lamellar morphologies were predominantly observed. In contrast, for mixtures of two-patch NPs and (fully grafted) spherical particles, a rich phase behavior was found depending on patch-patch angle and degree of nonadditivity, resulting in phases such as the gyroid, cylinder, honeycomb, and two-layered crystal. Our results also show that both minimum positive nonadditivity and multivalent interactions are necessary for the formation of ordered network mesophases in the class of models studied.

Estimation of crossbreeding and genetic parameters for reproductive traits of Boer x Central Highland goats in Ethiopia.

Additive genetic and non-additive parameters for reproductive traits of Boer x Central Highland goats were estimated. Pedigree and performance records comprised of Central Highland and their crosses with Boer goats were collected from 2009 to 2018 in the Sirinka Agricultural Research Center sheep and goat breeding station. Least-squares means for genotypes were obtained using a general linear model procedure in SAS. To estimate crossbreeding parameters, breed additive, heterotic, and recombination effects were fitted as fixed covariates instead of genotypes. Variance, heritability, and repeatability estimates were estimated through the AI-REML algorithm using WOMBAT software. Genotype did not significantly (P>0.05) influence most of the reproductive traits studied except for gestation length. The additive effect for litter size at birth (LSB), total litter birth weight (LBW), total litter weaning weight (LWW), litter size at weaning (LSW), and gestation length (GL) was estimated to be -0.004 kid, 0.08 kg, -3.18 kg, -0.54 kid, and 3.69 days, respectively. The contribution of heterosis to LSB, LWW, and GL of crossbred goats was negative, while the estimates for LBW and LSW were positive. However, Boer goats' heterosis effect and direct additive contribution to reproductive traits were insignificant (P>0.05) except for LSW. The recombination effect was negligible and not significant (P>0.05) for all traits examined. The direct heritability estimate for LSB, LWB, LWW, LSW, and GL were 0.050, 0.098, 0.086, 0.018, and 0.00, respectively. The repeatability estimates for LSB, LWB, LWW, LSW, and GL were 0.149, 0.116, 0.099, 0.086, and 0.061, respectively. The result indicates that improvement in reproductive traits would not be expected by crossing Boer with Central Highland goats. In addition, heritability estimates indicate that the improvement of reproductive traits through selection will be small, and the repeatability estimates indicate that multiple records have to be used to make a decision of culling or selection.

Constant-roll inflation field with Tsallis entopic proposal

In this work, we investigate the high-energy era of the universe from the constant-roll condition perspective by taking the Friedmann equation, which is modified by a non-additive Tsallis entropic proposal. In the framework of the observational data, we determine the constant-roll parameter. Under the fixed field condition of the constant-roll parameter, for the wide range of the power-term of the chaotic potentials, sim phi ^{n}, which involves some string-chaotic potential models, n=frac{2}{3}, n=frac{4}{5}, the non-additive (nonextensive) Tsallis parameter is analyzed graphically. The resulting analysis shows that, in addition to a quasi-de Sitter phase, any value of the range 0.5<n<1.2 points to a dynamical form of the dark energy (quintessence) in the early universe. It implies that n values in the range may be included in string-chaotic potential models. The non-additive Tsallis parameter provides this with the help of its negative values in the constant-roll field.

Bianchi Type V Tsallis Holographic Dark Energy Model with Hybrid Expansion Law

A number of recent cosmological observations have provided increasing evidence that currently the universe is undergoing a phase of accelerated expansion, the root cause of which is supposed to be due to an exotic component of the universe with large negative pressure, dubbed dark energy. Out of the various candidates of dark energy proposed in the literature, the holographic dark energy emerged from the Holographic Principle is drawing much attention in the research field. In this paper, we investigate a spatially homogeneous and anisotropic Bianchi Type V space-time filled with non-interacting Tsallis holographic dark energy (THDE) with Hubble horizon as the IR cutoff and pressureless cold dark matter within the framework of General Relativity. Exact solutions of the Einstein field equations are obtained by considering the average scale factor to be a combination of a power law and an exponential law, the so called hybrid expansion law first proposed by Akarsu et al. (2014). We study the cosmological dynamics of various models for different values of the non-additive parameter that appeared in the Tsallis entropy and that for that appeared in the exponential function of the hybrid expansion law. We find that our model exhibits present cosmological scenario.

A novel approach for assessment of antitrypanosomal activity of sesquiterpene lactones through additive and non-additive molecular structure parameters.

Human African trypanosomiasis (HAT) or sleeping sickness is a protozoan neglected tropical disease, which is the main health worry in more than 20 countries in Africa. A novel approach is presented to predict the antitrypanosomal activity of sesquiterpene lactones (STLs) in terms of biological activity (pIC50). The largest reported data set of pIC50 for Trypanosoma brucei rhodesiense (Tbr) as one form of HAT are used to derive and test the new model. The new model is based on five additive and two non-additive molecular structural parameters in several frameworks where it can be easily applied through a computer code. It is derived and tested based on 125 and 31 experimental data, respectively, with different types of statistical parameters. The high reliability of the novel model is compared with the best available QSAR models, which use "classical" molecular descriptors, and 3D pharmacophore features. The values of R2 (correlation coefficient), root mean squared error (RMSE), and RMSEP (root mean square error of prediction) of the new model are 0.77, 0.38, and 0.35, respectively. Meanwhile, R2, RMSE, and RMSEP of comparative QSAR models based on complex descriptors are in the ranges 0.71-76, 0.46-0.4, and 0.51-0.44, respectively. The predictive results of the novel approach confirm its high simplicity, reliability, precision, accuracy, and goodness-of-fit.

Improving genomic predictions with inbreeding and nonadditive effects in two admixed maize hybrid populations in single and multienvironment contexts.

Genetic admixture, resulting from the recombination between structural groups, is frequently encountered in breeding populations. In hybrid breeding, crossing admixed lines can generate substantial nonadditive genetic variance and contrasted levels of inbreeding which can impact trait variation. This study aimed at testing recent methodological developments for the modeling of inbreeding and nonadditive effects in order to increase prediction accuracy in admixed populations. Using two maize (Zea mays L.) populations of hybrids admixed between dent and flint heterotic groups, we compared a suite of five genomic prediction models incorporating (or not) parameters accounting for inbreeding and nonadditive effects with the natural and orthogonal interaction approach in single and multienvironment contexts. In both populations, variance decompositions showed the strong impact of inbreeding on plant yield, height, and flowering time which was supported by the superiority of prediction models incorporating this effect (+0.038 in predictive ability for mean yield). In most cases dominance variance was reduced when inbreeding was accounted for. The model including additivity, dominance, epistasis, and inbreeding effects appeared to be the most robust for prediction across traits and populations (+0.054 in predictive ability for mean yield). In a multienvironment context, we found that the inclusion of nonadditive and inbreeding effects was advantageous when predicting hybrids not yet observed in any environment. Overall, comparing variance decompositions was helpful to guide model selection for genomic prediction. Finally, we recommend the use of models including inbreeding and nonadditive parameters following the natural and orthogonal interaction approach to increase prediction accuracy in admixed populations.

Theory and equation of state of two-component nonadditive hard-disks: an application in the colloidal regime

ABSTRACT We use theoretical and Monte Carlo computer simulations to study thermodynamic and structural properties of a binary mixture of nonadditive hard-disks. The nonadditivity parameter is set to assume negative values so as to favour heterocoordination between the two species. The theoretical approaches include the Rescaled Virial Expansion Equation of State, which is based on the knowledge of the virial coefficients of the mixture, and the Rogers-Young Integral-Equation Theory. The comparison with Monte Carlo data shows that the microscopic theory is able to provide a reliable prediction of both the equation of state and the radial distribution functions of the system. These results are of interest because binary mixtures of colloidal particles adsorbed at the interface exhibit a wide range of self-assembly phenomena, and achieving of a reliable fluid state theory for a simple model of these systems is an essential milestone to be able to understand their nature.

A novel model for prediction of stability constants of the thiosemicarbazone ligands with different types of toxic heavy metal ions using structural parameters and multivariate linear regression method.

A novel model is presented for reliable estimation of the stability constants of the thiosemicarbazone ligands with different types of toxic heavy metal ions (log β11) in an aqueous solution, which has wide usage in environmental safety and ecotoxicology applications. The biggest reported data of log β11 for 120 metalthiosemicarbazone complexes are used for deriving and testing the novel model. In contrast to available methods where they need the two-dimensional (2D) and three-dimensional (3D) complex molecular descriptors as well as expert users and computer codes, the novel correlation uses four additive and two non-additive structural parameters of thiosemicarbazone ligands. The calculated results of the novel correlation are compared with the outputs of the genetic algorithm with multivariate linear regression method (GA-MLR) as one of the best existing methods, which requires seven complex descriptors. The estimated results for 78 of training as well as 42 of two different test sets were established by external and internal validations. The values of statistical parameters comprising average deviation, average absolute deviation, average absolute relative deviation, absolute maximum deviation, and the coefficient of determination for 73 data of training set of New model/GA-MLR are 0.04/ - 0.25, 1.06/1.31, 14.4/18.7, 3.18/7.92, and 0.830/0.652, respectively. Thus, the predicted results of the new model are worthy as compared to the complex GA-MLR model. Moreover, assessments of various statistical parameters confirm that the new model provides great reliability, goodness-of-fit, accuracy, and precision.

The inflationary era of the universe via Tsallis cosmology

In this paper, using the first law of thermodynamics (FLT), we derive a modification of the Friedmann equation from the nonadditive Tsallis entropy associated with the apparent horizon of the Friedmann–Robertson–Walker (FRW) Universe, where matter inside the apparent horizon is represented by a scalar field with a potential. We suggest that the inflationary era of the universe may phenomenologically consist of the two phases. We determined that the first phase is an inflate under the slow-roll condition known as exponential accelerated expansion, and the second one is an expansion phase containing the kinetic term of the scalar field, leading to a quintessential era. After expressing the observable inflation indices for both phases in terms of e-foldings number with choosing power-law scalar potential, we have compared the results with the latest Planck observation data. With some restrictions on the nonadditive Tsallis parameter and power-term of the potential, we observe that inflation can occur with the two phases. It is determined that while the nonadditive Tsallis parameter is positive in the slow-roll phase, it takes negative values in the kinetic energy dominating phase. Nonetheless, for the apparent horizon of the universe, an increasing entropy exists in the first phase, while a decrease in entropy is observed for the second phase, which indicates that the universe is ready for the creation of matter. In addition, a correlation between slow-roll and kinetic inflation is shown by determining the kinetic energy-potential relationship via the exponential term of the potential.

Growth rate and configurational entropy in Tsallis holographic dark energy

In this work, we analyzed the effect of different prescriptions of the IR cutoffs, namely the Hubble horizon cutoff, particle horizon cutoff, Granda and Oliveros horizon cut off, and the Ricci horizon cutoff on the growth rate of clustering for the Tsallis holographic dark energy (THDE) model in an FRW universe devoid of any interactions between the dark Universe. Furthermore, we used the concept of configurational entropy to derive constraints (qualitatively) on the model parameters for the THDE model in each IR cutoff prescription from the fact that the rate of change of configurational entropy hits a minimum at a particular scale factor a_{DE} which indicate precisely the epoch of dark energy domination predicted by the relevant cosmological model as a function of the model parameter(s). By using the current observational constraints on the redshift of transition from a decelerated to an accelerated Universe, we derived constraints on the model parameters appearing in each IR cutoff definition and on the non-additivity parameter delta characterizing the THDE model and report the existence of simple linear dependency between delta and a_{DE} in each IR cutoff setup.

Experimental study and extreme gradient boosting (XGBoost) based prediction of caking ability of coal blends

The caking ability sets coking coals apart from other coals. In the industry, the practice of blending coals with different physicochemical parameters is often used to obtain the fuel with the desired properties. Caking ability is a non-additive parameter, which means that it cannot be calculated from the weighted average of the components of the blend. In this study, a model for predicting the caking ability of coal in blends was developed, based on the XGBoost regressor machine learning method. Experiments involving blending eight coals in five different proportions were carried out to obtain a training dataset. The coals were selected to reflect the widest possible range of types and caking ability levels. The Roga Index (RI) was chosen as a measure of caking ability. The experiments proved the non-additivity of caking ability of coal in blends, in particular for low-rank coals and good quality coking coals. The Feature Importance and Partial Dependence Plots techniques were used to determine the impact of model input parameters on the predicted value. Our study demonstrated that the carbon, moisture, volatile matter and vitrinite contents had the greatest impact on predicted RI. The prediction efficiency of the model was R2 = 0.95, confirming the effectiveness of the method used.

Energy conditions of the f(T, B) gravity dark energy model with the validity of thermodynamics

In this article, the analysis of Tsallis holographic dark energy (which turns into holographic dark energy for a particular choice of positive non-additivity parameter δ) in modified f (T, B) gravity with the validity of thermodynamics and energy conditions for a homogeneous and isotropic FLRW Universe has been studied. The enlightenment of the field equation towards , made possible by the fact that the model is purely accelerating, corresponds to q = −0.54 (Mamon and Das 2017 Eur. Phys. J. C 77 49). The generalized second law of thermodynamics is valid not only for the same temperature inside the horizon, but also for the apparent horizon for a change in temperature. The essential inspiration driving this article is to exhibit the applicability that the holographic dark energy achieved from standard Tsallis holographic dark energy and the components acquired from f(T, B) gravity are identical for the specific bounty of constants. The analysis of energy conditions confirms that the weak energy condition and the null energy condition are fulfilled throughout the expansion, while violation of the strong energy condition validates the accelerated expansion of the Universe. With the expansion, the model becomes a quintessence dominated model. The dominant energy condition is not observed initially when the model is filled with genuine baryonic matter, whereas it appears when the model is in the quintessence dominated era.

New R-matrices with non-additive spectral parameters and integrable models of strongly correlated fermions

We present a general formula for constructing R-matrices with non-additive spectral parameters associated with a type-I quantum superalgebra. The spectral parameters originate from two one-parameter families of inequivalent finite-dimensional irreducible representations of the quantum superalgebra upon which the R-matrix acts. Applying to the quantum superalgebra Uq(gl(2|1)), we obtain the explicit expression for the Uq(gl(2|1))− invariant R-matrix which is of non-difference form in spectral parameters. Using this R­ matrix we derive a new two-parameter integrable model of strongly correlated electrons with pure imaginary pair hopping terms.

Statefinder diagnosis for interacting Tsallis holographic dark energy models with [formula omitted] pair

A new model of dark energy, named as Tsallis holographic dark energy (THDE), infrared cut-off with the Hubble horizon has been proposed by Tavayef (2018). Then, in arXiv:1806.07285, it has been expanded considering the interaction between THDE and pressure less dark matter. In this work, we explore the THDE model admitting the mutual interaction between dark matter and dark energy, from the statefinder perspective. In the statefinder parameters-diagram, the evolutionary trajectories of the interacting THDE have been plotted for different cases of interaction and also for different intervals of the Tsallis non-additive parameter δ. The discrimination of the interacting and non-interacting. THDE model is described by the state finder analysis. Subsequently, the statefinder graph shows the effect of the interaction on the universe evolution. In addition, we examined the THDE model with interaction as a supplement to the statefinder analysis in the ω′−ω plane, which may furnish us with a dynamic analysis.

Convergence of maximum bisection ratio of sparse random graphs

We consider sequences of large sparse random graphs whose degree distribution approaches a limit with finite mean. This model includes both the random regular graphs and the Erd\"os-Renyi graphs of constant average degree. We prove that the maximum bisection ratio of such a graph sequence converges almost surely to a deterministic limit. We extend this result to so-called 2-spin spin glasses in the paramagnetic to ferromagnetic regime. Our work generalizes the graph interpolation method to some non-additive graph parameters.

Investigation of the most effective molecular descriptors on the thermal behaviour of energetic azido-ester plasticizers through QSPR approach

In this work, the most effective molecular descriptors on the thermal behaviour of energetic azido-ester plasticizers are investigated through quantitative structure–property relationship approach. At first, a new simple and reliable correlation is developed for predicting thermal decomposition temperature (T d) of energetic azido-ester plasticizers through multiple linear regression method. The determination coefficient of the derived correlation is 0.950, and it has root mean square deviation (RMSD) and average absolute deviation (AAD) of 2.74 and 2.09 °C, respectively. The internal and external validation method is shown that the developed correlation has good predictive ability. Then, the relationship between glass transition temperature (T G) of energetic azido-ester plasticizers and their T d is studied. This study shows that the optimum elemental composition, number of ester groups, number of azido groups and the presence of aromatic fragments are the important molecular descriptors as well as several non-additive structural parameters which have significant effect on the thermal behaviour of energetic azido-ester plasticizers. The determination coefficient of this correlation is 0.971, and it has RMSD and AAD of 3.70 and 2.67 °C, respectively. These results could be used to design ideal energetic azido-ester plasticizers.

Thermophysical properties of ionic liquids and their mixtures from a new equation of state

In our previous work, a perturbed hard-trimer-sphere equation of state (PHTS EOS) was developed for modeling the phase equilibria of pure ionic liquids (ILs) (M.M. Alavianmehr et al., Ionics 22 (2016) 2447–2459). In this work, we have successfully extended the model to the mixtures of IL + IL and IL + solvent. Two temperature-dependent parameters appearing in the EOS are correlated with two microscopic scaling constants σ, the effective hard-sphere diameter, and ε, the non-bonded interaction energy. The overall average absolute deviation (AAD) of the estimated densities from the literature data using the proposed model with and without non-additivity parameter (λij) was found to be 0.44 and 0.79%, respectively. A modified Enskog equation and rough hard-sphere (RHS) theory are combined with our proposed equation of state to calculate the viscosity coefficient of ionic liquids and their mixtures. Finally, from the results obtained, a linear relation between logarithm of surface tension and viscosity property of ionic liquid was developed.

Virial coefficients, equation of state, and demixing of binary asymmetric nonadditive hard-disk mixtures

Values of the fifth virial coefficient, compressibility factors, and fluid-fluid coexistence curves of binary asymmetric nonadditive mixtures of hard disks are reported. The former correspond to a wide range of size ratios and positive nonadditivities and have been obtained through a standard Monte Carlo method for the computation of the corresponding cluster integrals. The compressibility factors as functions of density, derived from canonical Monte Carlo simulations, have been obtained for two values of the size ratio (q = 0.4 and q = 0.5), a value of the nonadditivity parameter (Δ = 0.3), and five values of the mole fraction of the species with the biggest diameter (x1 = 0.1, 0.3, 0.5, 0.7, and 0.9). Some points of the coexistence line relative to the fluid-fluid phase transition for the same values of the size ratios and nonadditivity parameter have been obtained from Gibbs ensemble Monte Carlo simulations. A comparison is made between the numerical results and those that follow from some theoretical equations of state.

Investigation of Fluid–Fluid and Solid–Solid Phase Separation of Symmetric Nonadditive Hard Spheres at High Density

We have calculated the values of the critical packing fractions for the mixtures of symmetric nonadditive hard spheres at high densities for small values of the nonadditivity parameter. Calculations have been performed for solid-solid and fluid-fluid demixing transitions. A cluster algorithm for Monte Carlo simulations in a semigrand ensemble was used, and the waste recycling method was applied to improve the accuracy of the calculations. The finite size scaling analysis was employed to compute the critical packing fractions for infinite systems with high accuracy.

Rescaling the nonadditivity parameter in Tsallis thermostatistics

The paper introduces nonadditivity parameter transformation group induced by Tsallis entropy. We discuss simple physical applications such as systems in the contact with finite heat bath or systems with temperature fluctuations. With help of the transformation, it is possible to introduce generalized distributive rule in q-deformed algebra. We focus on MaxEnt distributions of Tsallis entropy with rescaled nonadditivity parameter under escort energy constraints. We show that each group element corresponds to one class of q-deformed distributions. Finally, we briefly discuss the application of the transformation to Jizba–Arimitsu hybrid entropy and its connection to Average Hybrid entropy.