Influence of Isostatic Pressure on the Elastic and Electronic Properties of K2SiF6:Mn4+

Isostatic pressure effects on the elastic and electronic properties of non-doped and Mn4+-doped K2SiF6 (KSF) have been investigated by first-principles calculations within density functional theory (DFT). Bulk modulus was obtained by the Murnaghan’s equation of states (EOS) using the relationship between volume and pressures at pressures between 0 and 40 GPa, and elastic constants were calculated by the stress–strain relationship giving small distortions at each pressure point. The other elastic parameters such as shear modulus, sound velocity and Debye temperature, which can be obtained from the elastic constants, were also estimated. The influence of external isostatic pressure on the electronic properties, such as crystal field strength 10Dq and emission energy of 2E → 4A2 transition (Eem), of KSF:Mn4+ was also studied. The results suggest that 10Dq and Eem linearly increase and decrease, respectively, with increasing pressure.

Comparison of perturbative and non-perturbative methods in f(R) gravity

In this work, we investigate the structure and properties of neutron stars in $$R^2$$ R 2 gravity using two approaches, viz: the perturbative and non-perturbative methods. For this purpose, we consider NS with several nucleonic, as well as strange EoS generated in the framework of relativistic mean field models. The strange particles in the core of NS are in the form of $$\Lambda $$ Λ hyperons and quarks, in addition to the nucleons and leptons. In both the approaches, we obtain mass–radius relation for a wide range of values of the extra degree of freedom parameter a arising due to modification of gravity at large scales. The mass–radius relation of the chosen equation of states lies well within the observational limit in the case of GR. We identify the changes in the property of neutron star in the background of f(R) gravity, and compare the results in both the methods. We also identify the best suited method to study the modified gravity using the astrophysical observations.

Revisiting the Post-glitch Relaxation of the 2000 Vela Glitch with the Neutron Star Equation of States in the Brueckner and Relativistic Brueckner Theories

We revisit the short-term post-glitch relaxation of the Vela 2000 glitch in the simple two-component model of the pulsar glitch by making use of the latest realistic equations of states from the microscopic Brueckner and the relativistic Brueckner theories for neutron stars, which can reconcile with the available astrophysical constraints. We show that to fit both the glitch size and the post-glitch jumps in frequency derivatives approximately 1 minute after the glitch, the mass of the Vela pulsar is necessarily small, and there may be demands for a stiff equation of state (which results in a typical stellar radius larger than ∼12.5 km) and a strong suppression of the pairing gap in the nuclear medium. We discuss the implications of this result on the understanding of pulsar glitches.

Penicillins’ Solubility in Supercritical Carbon Dioxide: Modeling by Cubic Equations of States Revisited

Development of processes using green solvents as supercritical fluids (SCFs) depends on the accuracy of modeling and predicting phase equilibrium which is of considerable importance to exploit the use of SCF process at the level of pharmaceutical industries. Solid-Fluid equilibrium modeling is associated to many drawbacks when compressed gas-based models as cubic equations of states (cEoSs) are used. The unavailability of experimental values of solute’s sublimation pressure presents one of the major obstacles to the solubility modeling with this type of models, and thus, its estimation is essential and inevitable. This work is an attempt to address a question regarding “accurate estimated value” of sublimation pressure of two antibiotics Penicillin G (benzyl penicillin) and Penicillin V (phenoxymethyl penicillin). Toward that, first, cEoSs are provided as the thermodynamics modeling framework and fundamental approach. Second, a discussion and a review of some literature results are given. Third, results are invoked to present a criticism analysis that comes from the use of modified form of Peng-Robinson (PR) equation of states. Finally, considerable improvement of modeling results by using a new sublimation pressure is shown.

Charged gravastars in modified Gauss–Bonnet gravity

This work probes the influence of charge field on the unique stellar structure, regarded as gravastar, under the corrections of [Formula: see text] theory, i.e. [Formula: see text] theory, where [Formula: see text] is named as Gauss–Bonnet invariant. The gravastar has also been recognized as an alternate candidate of black hole structure and is illustrated by three distinct regions termed as (1) the exterior (2) the intermediate thin shell (3) the interior domain. We discussed the mathematical solutions for each of three regions separately with the assistance of different equation-of-states (EoS). The exterior charged vacuum domain is expressed by the Reissner–Nordström solution. The central region is illustrated by the EoS, i.e. a positive pressure of ultra-relativistic matter is equal to the energy density. Whereas, the interior domain reflects that the negative pressure is equal to energy density and manifests a non-attractive force over the central spherical shell. We deduce that in the context of [Formula: see text] theory, the nonsingular charged model with distinct physical features, such as energy, length, entropy, is physically viable and consistent.

Solubility of vitamin A in supercritical CO2: experimental study and thermodynamic modeling

One of the best methods of extracting Vitamin A, as a helper of the immune body system and vision, was measured in supercritical carbon dioxide (SC-CO2); Mole fractions were gained at practical conditions in which the temperature was in the range of 303–323 K and the pressure range was 90–235 bar, respectively. Moreover, four Equation of States [Soave–Redlich–Kwong, Peng–Robinson, Stryjek–Vera and Dashtizadeh–Pazuki–Taghikhani–Ghotbi (DPTG)] were compared with the experimental data. Also, the mixing rules of Van der Waals (vdW1 and vdW2) selected to correlate the solubility data of vitamin A. The outcomes indicate that each of EOSs coupled with vdW2, as a method of estimating the physicochemical and critical properties, were correlated with the solubility data of vitamin A in SC-CO2 with more accuracy, in comparison with vdW1. Among the cubic EOSs, the DPTG model with vdW2 generated the most suitable correlation with the percentage average absolute relative deviation (Average Absolute Relative Deviation%) of 6.

Stable and self-consistent charged gravastar model within the framework of $$f(R,\,T)$$ gravity

In this work, we discuss the configuration of a gravastar (gravitational vacuum stars) in the context of $$f(R, \,T )$$ f ( R , T ) gravity by employing the Mazur–Mottola conjecture (Mazur and Mottola in Report No. LA-UR-01-5067, 2001; Mazur and Mottola, Proc Natl Acad Sci USA 101:9545, 2004). The gravastar is conceptually a substitute for a black hole theory as available in the literature and it has three regions with different equation of states. By assuming that the gravastar geometry admits a conformal Killing vector, the Einstein–Maxwell field equations have been solved in different regions of the gravastar by taking a specific equation of state as proposed by Mazur and Mottola. We match our interior spacetime to the exterior spherical region which is completely vacuum and described by the Reissner–Nordström geometry. For the particular choice of $$f(R,\,T)$$ f ( R , T ) of $$f(R, \,T )=R+2\gamma T$$ f ( R , T ) = R + 2 γ T , here we analyze various physical properties of the thin shell and also present our results graphically for these properties. The stability analysis of our present model is also studied by introducing a new parameter $$\eta $$ η and we explore the stability regions. Our proposed gravastar model in the presence of charge might be treated as a successful stable alternative of the charged black hole in the context of this version of gravity.

Fast estimation on the pressure of detonation products of cyclotetramethylene tetranitramine through molecular dynamics simulations

The equation of states (EOS) that correlates the pressure, volume and temperature (PVT) of detonation products is indispensable in the numerical modeling of blasting performances of energetic materials. Based on extensive molecular dynamics simulations on the mixtures of CO2, H2O, N2, CO and H2, which are the main components of detonation products of cyclotetramethylene tetranitramine (HMX), the relation of pressure with density, temperature and composition is derived in the range of 1.4–2.2 g/cm3 for density, 3000–4400 K for temperature and 8–40 GPa for pressure. The proposed EOS exhibits good general applicability under the studied conditions and reasonable agreement with the experimentally established Becker–Kistiakowsky–Wilson (BKW) equation. Although several approximations are applied in the computations and some deviations remains, it suggests an effective and feasible approach to establish the EOS for detonation products of energetic materials by means of molecular modeling.