SSAGES : Software Suite for Advanced General Ensemble Simulations

Molecular simulation has emerged as an essential tool for modern-day research, but obtaining proper results and making reliable conclusions from simulations requires adequate sampling of the system under consideration. To this end, a variety of methods exist in the literature that can enhance sampling considerably, and increasingly sophisticated, effective algorithms continue to be developed at a rapid pace. Implementation of these techniques, however, can be challenging for experts and non-experts alike. There is a clear need for software that provides rapid, reliable, and easy access to a wide range of advanced sampling methods and that facilitates implementation of new techniques as they emerge. Here we present SSAGES, a publicly available Software Suite for Advanced General Ensemble Simulations designed to interface with multiple widely used molecular dynamics simulations packages. SSAGES allows facile application of a variety of enhanced sampling techniques—including adaptive biasing force, string methods, and forward flux sampling—that extract meaningful free energy and transition path data from all-atom and coarse-grained simulations. A noteworthy feature of SSAGES is a user-friendly framework that facilitates further development and implementation of new methods and collective variables. In this work, the use of SSAGES is illustrated in the context of simple representative applications involving distinct methods and different collective variables that are available in the current release of the suite. The code may be found at: https://github.com/MICCoM/SSAGES-public

Investigation on high carrier mobility in chromium incorporated CdO thin films on glass

Several sets of CdO thin films doped with different amount of chromium have been grown on glass substrates by a vacuum evaporation technique. The effects of Cr doping on the structural, electrical, and optical properties of the host CdO films were systematically studied. The X-ray diffraction study shows that some of Cr ions occupied locations in interstitial positions and/or Cd-ion vacancies in CdO lattice. The bandgap of Cr-doped CdO suffer variations that were studied in the framework of the available models based on simultaneous effects of bandgap widening and bandgap narrowing. The electrical behaviours show that all the prepared Cr-doped CdO films are degenerate semiconductors. However, the Cr doping influences all the optoelectrical properties of CdO. Their dc-conductivity carrier concentration and mobility increase with small 1-1.8% Cr-incorporation level compare to undoped CdO film. The largest mobility (85.2 cm2/V.s) and conductivity (2150 S/cm) were measured with 1.3%Cr. From near infrared-transparent-conducting-oxide (NIR-TCO) point of view, Cr is effective for CdO slight dopin

Hydrogenation shrinks the colossal permittivity of Sb/Co co-doped TiO

Pristine and (Sb/Co)-codoped TiO2 anatase powders were synthesized by hydrothermal method and some of the samples were hydrogenated. The samples were characterized by the traditional techniques: X-rays, optical diffuse reflection spectroscopy (DRS), and ac-electrical measurements. It was observed that the (Sb/Co) codoping induces the growth of the anatase. The optical absorption investigation was clarified by the generation of an intermediate band in the bandgap of TiO2. The catalysis power of the Co2+ ions to the adsorbed H2-dissociation strongly supports the optical absorption strength. The Sb5+/Co2+ codoping could generate weak colossal permittivity, which was lowered by ∼50% with hydrogenation. Such important results was studied and explained

Characteristics of deposited Eu

Thin Eu2O3 films were prepared on Si (P) substrates to form MOS devices. The oxide films were characterised by X-ray fluorescence (EDXRF) and X-ray diffraction (XRD). The ac conduction mechanism and the dielectric properties of the oxide layers were studied at room temperature and in the temperature range of 290–420 K. We have also investigated the effect of the oxide-crystal structure on the surface density of states (Nss) at the insulator/semiconductor (I/S) interface. The method of capacitance-voltage (C − V) measurements was used to determine the Nss. It was concluded that the density of surface states in the mid-gap increases by about 30 times when the oxide Eu2O3 crystallises in polycrystalline form. Also, the density of the trapped charges in the oxide layer decreases by about 12 times when the oxide crystallises. The infrared studies inform us about the humidity incorporation in the oxide film in form of chemisorbed hydroxyl (OH) groups that leave the film for T > 373 K

Optoelectronic properties of hydrogenated Dy-doped CdO films

Dy-doped CdO films were prepared and post-annealed in hydrogen atmosphere for different durations (15 min, 30 min and 45 min). They were characterised by measuring their structural, electrical, and optical properties. The results indicate that annealing in H2 gas does not change the crystalline CdO structure of the films. The electrical behaviours of Dy-doped CdO films show that they are degenerate semiconductors with bandgap 1.75 eV. The bandgap of the hydrogenated Dy-doped CdO films changes with H2-annealing time following the changing in the carrier concentration. These results were found to be in agreement with the available models for bandgap widening and bandgap narrowing. The Dy-doping of CdO films enhances their electrical conduction. An additional enhancement was obtained with pre-annealing in H2 gas so that the greatest enhancement occurs with annealing for 30 min. when the conductivity increased by about 40% and the free-electrons concentration increased by about 260% relative to the non-hydrogenated CdO:Dy film. From transparent-conducting-oxide point of view, Dy is sufficiently effective for CdO doping especially when including a pre-annealing in H2 atmosphere.   

Comparative study on the creation of ferromagnetic properties in Fe/Co-doped lanthanum-oxide ceramics: role of the hydrogenation

Lanthanum oxide (Lanthana-La2O3) doped with Fe and Co nanoparticles was synthesized by a co-precipitation method. These synthesized samples were systematically characterized and studied using several measuring techniques: X‐ray fluorescence (XRF), X-ray diffraction (XRD), and UV-visible optical spectroscopy. Moreover, magnetization measurements were performed to study the elemental content analysis, crystalline structure, and optical bandgap and created ferromagnetic magnetic properties respectively. These measurements were aimed to investigate the structural and optical properties and the possibility of the creation of room-temperature ferromagnetic (RT-FM) properties in a host lanthana ceramic doped by Fe and Co ions, which could transform the La2O3 ceramic into a dilute magnetic semiconductor (DMS). The bandgap of the synthesized lanthana nanoparticles (NPs) was found to be significantly redshifted (~50–60%) by Fe/Co doping. The main objective of the present study is to investigate the significant effect of hydrogenation on the ferromagnetic properties of Fe- and Co-doped lanthanum-oxide ceramics. The results in this work indicate that the hydrogenation of the host NPs played an essential role in creating the RT-FM properties. The experimental results also showed that the magnetization obtained in La2O3 doped with Co ions was enhanced approximately by about three times higher than when Fe ions were doped. The obtained results were reported and discussed

Effect of Pelleted Fermented Feed-in Egg Quality of Laying Hens

lactobacilli, Bacillus subtills, Bifidobacterium, Saccharomyces cerevisiae were applied to produce fermented feeds (FF), The FF was pelleted to investigated for its influences on egg quality for laying hens, the (FF) was ferment with 10 g / kg feed of the probiotic with a wetting ratio of half a liter/kg of feed for 48 hours where it was used at rates 0, 25%, 50 %, 75%, and 100% for the treatments T1, T2, T3, T4, and T5 respectively, and the duration of the study lasted for seven periods, each period was two weeks, as for the following study results: Significant superiority (P≤0.05) for all FF treatments during the second period and treatment T5 during the third and sixth periods, and for treatments T3, T4 and T5 during the fourth period in the shell weight. As for the shell thickness, a significant superiority (P≤0.01) was obtained for treatment T3 in the fourth period and for treatment T2 in the fifth, sixth, and seventh periods, and in the yolk height, there were a significant superiority (P≤0.01) for the treatment T4 during the first, second and seventh periods, and for the treatments T2 and T5 during the fourth and fifth periods, as for the yolk diameter, a significant superiority (P≤0.01)was obtained for the treatments T2, T3 and T4 in the fourth and fifth periods, and T2 during the seventh period, and in albumen height, a significant (P≤0.01) was increased for the treatments T3, T4, and T5 during the second period, and a significant superiority was obtained for treatment T5 in the fifth period and a significant superiority for the two treatments T1 and T2 in the seventh period