The Hf-O system has been modeled by combining existing experimental data and first-principles calculations results through the CALPHAD approach. Special quasirandom structures of α and β hafnium were generated to calculate the mixing behavior of oxygen and vacancies. For the total energy of oxygen, vibrational, rotational and translational degrees of freedom were considered. The Hf-O system was...

A mathematical model for the free radical polymerization of styrene is developed to predict the steady-state and dynamic behavior of a continuous process. Special emphasis is given for the kinetic and thermodynamic models, where the most sensitive parameters were estimated using data from an industrial plant. The thermodynamic model is based on a cubic equation of state and a mixing rule applie...

Transcription regulation typically involves the binding of proteins over long distances on multiple DNA sites that are brought close to each other by the formation of DNA loops. The inherent complexity of assembling regulatory complexes on looped DNA challenges the understanding of even the simplest genetic systems, including the prototypical lac operon. Here we implement a scalable approach ba...

Solubility and permeability of gases in glassy polymers have been considered with the aim of illustrating the applicability of thermodynamically-based models for their description and prediction. The solubility isotherms are described by using the nonequilibrium lattice fluid (NELF) (model, already known to be appropriate for nonequilibrium glassy polymers, while the permeability isotherms are ...

The standard formulation of tunneling transport rests on an open-boundary modeling. There, conserving approximations to nonequilibrium Green function or quantum statistical mechanics provide consistent but computational costly approaches; alternatively, the use of density-dependent ballistic-transport calculations (e.g., Lang 1995 Phys. Rev. B 52 5335), here denoted 'DBT', provides computationa...

background: rna molecules play many important regulatory, catalytic and structuralroles in the cell, and rna secondary structure prediction with pseudoknots is one themost important problems in biology. an rna pseudoknot is an element of the rna secondary structure in which bases of a single-stranded loop pair with complementary basesoutside the loop. modeling these nested structures (pseudokno...

In this paper, we study the processes of mixing when using technology transportation light oil products-sequential pumping by direct contact. Modeling is carried out taking into account influence parametric and thermodynamic factors. For numerical modeling, a software package was developed that allows not only modeling calculating parameters pipeline operation in real time with subsequent graph...

We give an excerpt of recent developments in the experimentally benchmarked modeling of bainite formation in the press hardening process. As the press hardening process poses a heavily multi-parameter dependent modeling challenge, we focus on three main branches which complement each other. We emphasise the combination of basic sharp interface and phase field models with pragmatically adapted m...

Lipid compounds are gaining increasing attention due to a wide range of applications in the food industry. Particularly, supercritical carbon dioxide (SCCO2) is being successfully employed as a green solvent in the extraction and fractionation of nonpolar lipids. Knowledge of the solubility of pure lipid-type substances and their mixtures in SCCO2 is essential for evaluating the viability of su...