The origin of chemical ordering in liquid and supercooled liquid Ge2Sb2Te5 (GST) was investigated using ab initio molecular dynamics (AIMD) simulations. Bond dynamics were analyzed via continuous (τcon) and intermittent (τint) lifetimes. The...
As important structural features of the metal materials, chemical short-range ordering clusters play a critical role in the mechanical properties of the materials. They have been discovered in dilute Al-alloy systems and are usually generated by anne...
The effect of the A-site cation ordering on the chemical stability, oxygen stoichiometry and electrical conductivity in layered LaBaCo2O5+δ double perovskite was studied as a function of temperature and partial pressure of oxygen. Tetragonal A-site c...
Spryite (Ag7.98Cu0.05)Σ=8.03(As5+0.31Ge0.36As3+0.31Fe3+0.02)Σ=1.00S5.97, and ideally Ag8(As3+0.5As5+0.5)S6, is a new mineral recently described from the Uchucchacua polymetallic deposit, Oyon district, Catajambo, Lima Department, Peru. Its room tempe...
In this paper, a comparative study has been made between different algorithms to find the numerical solutions of the fractional-order clock chemical model (FOCCM). The spectral collocation method (SCM) with the shifted Legendre polynomials, the two-s...
The influence of structure and composition on precipitation phenomena in Al-bearing BCC/HCP Mg alloys are studied via diffusion couple technique. Interdiffusion induced by the resultant composition gradient results in a change in crystal structure fr...
The effect of A-site cation ordering on the cathode performance and chemical stability of A-site cation ordered LaBaCo2O5+δ and disordered La0.5Ba0.5CoO3−δ materials are reported. Symmetric half-cells with a proton-conducting BaZr0.9Y0.1O3−δ electrol...
It is well demonstrated that the complex chemical fluctuations on high/medium-entropy alloys (H/MEAs) play critical roles in their deformation process, but there are few reports related to the effect of such complex chemical fluctuations on the crack...
High-order harmonic generation provides a powerful tool for probing ultrafast chemical dynamics, such as electron transfer, bond breaking, and molecular structural changes, with attosecond temporal resolution. The strong laser fields used in HHG can...
In the realm of advanced material science, multi-principal element alloys (MPEAs) have emerged as a focal point due to their exceptional mechanical properties and adaptability for high-performance applications. This study embarks on an extensive inve...
The orderings of atoms in bimetallic 1.6–2.1 nm-large CuCo nanoparticles, important as catalytic and magnetic materials, were studied using a combination of DFT calculations with a topological approach. The structure and magnetism of Cu50Co151,...
Due to their compositional complexity and flexibility, multi-principal element alloys (MPEAs) have a wide range of design and application prospects. Many researchers focus on tuning chemical inhomogeneity to improve the overall performance of MPEAs....
Chemical accidents are the biggest factor that hinders the development of the chemical industry. Issuing an emergency evacuation order is one of effective ways to reduce human casualties that may occur due to chemical accidents. The present study pro...
The common neighbor analysis (CNA) for binary systems is a powerful method used to identify chemical ordering in intermetallics by unique indices. The capability of binary CNA, however, is largely restricted by the availability of indices for various...
Conventional Si or SiGe epitaxy via chemical vapor deposition is performed at high temperatures with a large amount of hydrogen gas using silane (SiH4) or dichlorosilane (SiCl2H2) precursors. These conventional precursors show low growth rates at low...
The bacterial inactivation kinetics of dialdehyde starch (DAS) aqueous suspension was studied by the relationship between the minimal lethal concentration (MLC) and the inactivation time at four different temperatures. The relationship between MLC an...
An application of iterative methods for computing the Moore–Penrose inverse in balancing chemical equations is considered. With the aim to illustrate proposed algorithms, an improved high order hyper-power matrix iterative method for computing genera...
In the quasi-one-dimensional (TMTTF)2X compounds with effectively quarter-filled bands, electronic charge order is stabilized from the delicate interplay of Coulomb repulsion and electronic bandwidth. The correlation strength is commonly tuned by phy...
This paper discusses the Darcy–Forchheimer three dimensional (3D) flow of a permeable nanofluid through a convectively heated porous extending surface under the influences of the magnetic field and nonlinear radiation. The higher-order chemical react...
Structure of model bimetallic PdAu nanoparticles is analyzed aiming to find Pd:Au ratios optimal for existence of Pd1 single-atom surface sites inside outer Au atomic shell. The analysis is performed using density-functional theory (DFT) calculations...
Highly ordered gallium indium phosphide layers with the low bandgap have been successfully grown on the (100) GaAs substrates, the misorientation toward [01−1] direction, using the low-pressure metal organic chemical vapor deposition method. It is fo...
This paper provides the modeling, implementation, and simulation of fractional-order processes associated with the production of the enriched 13C isotope due to chemical exchange processes between carbamate and CO2. To demonstrate and simulate the pr...
This paper presents a dynamic sliding mode control (DSMC) for open-loop unstable chemical or biochemical processes with a time delay. The controller is based on the sliding mode and internal model control concepts. The proposed DSMC has an internal P...
In this paper, we have constructed new families of derivative-free three- and four-parametric methods with and without memory for finding the roots of nonlinear equations. Error analysis verifies that the without-memory methods are optimal as per Kun...
The first step in comprehending the properties of Au10 clusters is understanding the lowest energy structure at low and high temperatures. Functional materials operate at finite temperatures; however, energy computations employing density functional...
The UN Environmental Protection Agency has recognized 4-n-Nonylphenol (NP) and bisphenol A (BPA) as among the most hazardous chemicals, and it is essential to minimize their concentrations in the wastewater stream. These industrial chemicals have bee...
The annealing process is an important step common to epitaxial films prepared by chemical solution deposition methods. It is so because the final microstructure of the films can be severely affected by the precise features of the thermal processing....
Improving the Bose–Einstein condensate model of dark matter through the repulsive three-particle interaction to better reproduce observables such as rotation curves reveals both different thermodynamic phases and few-particle correlations. Usin...
The second law performance of double diffusive forced convection in a horizontal porous channel with thick walls was considered. The Soret effect is included in the concentration equation and the first order chemical reaction was chosen for the conce...
Changes of the spectral characteristics of absorption bands depending on the films’ treatment method were registered for polyetherimide Ultem films. The possibility of selection of structural criteria (the ratio of the functional groups absorption ba...
This study investigates the potential of a set of pseudo-stilbene and azobenzene molecular structures to become optical frequency converters for optical communications based on a detailed exploration of the first-order molecular hyperpolarizability (...
Element clustering and structural features of liquid lead-bismuth eutectic (LBE) alloy have been investigated up to 720 °C by means of high temperature X-ray diffraction (HT-XRD), X-ray Photoemission Spectroscopy (XPS) and Scanning Photoemission...
In an integrated gasification combined cycle (IGCC), a gasification process produces a gas stream from a solid fuel, such as coal or biomass. This gas (syngas or synthesis gas) resulting from the gasification process contains carbon monoxide, molecul...
Veterans with difficult-to-diagnose conditions who receive care in the Department of Veterans Affairs (VA) healthcare system can be referred for evaluation at one of three specialty VA War-Related Illness and Injury Study Centers (WRIISC). Veterans o...
To further explore the origins of Life, we consider three self-replicating chemical models. In general, models of the origin of Life include molecular components that can self-replicate and achieve exponential growth. Therefore, chemical self-replica...
Scapolite forms solid solutions between the end members marialite, Na4[Al3Si9O24]Cl = Me0, and meionite, Ca4[Al6Si6O24]CO3 = Me100. Al-Si order and chemical composition models are proposed for the scapolite solid solutions. These models predict the c...
Topological indices are often used to predict the physicochemical properties of molecules. The multiplicative sum Zagreb index is one of the multiplicative versions of the Zagreb indices, which belong to the class of most-examined topological indices...
The impact of different soil orders and land use systems on the distribution of physico-chemical properties is the most critical matter to address in order to maintain sustainable agricultural production. Hence, the present investigation was carried...
The primary focus of this research study is in the development of an effective hybrid matrix method to solve a class of nonlinear systems of equations of fractional order arising in the modeling of autocatalytic chemical reaction problems. The fracti...
Fine roots play an essential role in biogeochemical cycling in forest ecosystems; however, little is known about the response of fine root morphology and chemistry in different root orders to forest management activities such as forest thinning. We i...
The effect of non-coaxial rotation on the transport of mass subjected to first-order chemical reaction is studied analytically. The effects of thermal radiation, buoyancy, constructive and destructive chemical reactions along with Casson fluid in rot...
The structures of a series of Mg–Si liquid alloys were investigated by means of ab initio molecular dynamic simulation. The pair distribution function analysis manifests a tendency of aggregating for the Si–Si pairs in the Mg90Si10 liquid alloy. Chem...
The search for new materials with improved properties for advanced applications is, nowadays, one of the most relevant and booming fields for scientists due to the environmental and technological needs of our society. Within this demand, hybrid silic...
The distinct pharmacodynamic and pharmacokinetic properties of enantiopure sulfoxide drugs have stimulated us to systematically investigate their chiral separation, stereochemical assignment, and chiral recognition mechanism. Herein, four clinically...
In this work, sodium borohydride was used as a strong reductant of traces of platinum complex ions. The investigations of the kinetics of redox reaction between platinum(IV) chloride complex ions and sodium borohydride were carried out. For the first...
All materials are vitrified by fast quenching even monoatomic substances. Second melting temperatures accompanied by weak exothermic or endothermic heat are often observed at Tn+ after remelting them above the equilibrium thermodynamic melting transi...
We performed continuous long-term measurements of PM2.5 mass, comprehensive chemical composition, and optical properties, including scattering and absorption coefficients, from March 2011 to December 2020 at the Metropolitan Air Quality Research Cent...
An unstable shock-induced combustion (SIC) case around a hemispherical projectile has been numerically studied which experimentally produced a regular oscillation. Comparison of detailed H2/O2 reaction mechanisms is made for the numerical simulation...
Experimental nonlinear optics (NLO) is usually expensive due to the high-end photonics and electronic devices needed to perform experiments such as incoherent second harmonic generation in liquid phase, multi-photon absorption, and excitation. Nevert...
The combination of multiple quantum dots (QDs) in a multi-emitter nanoprobe can be envisaged as a promising sensing scheme, as it enables obtaining a collective response of individual emitters towards a given analyte and allows for achieving specific...
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