Diabatic surfaces generated for the ground state 11Σ+(11A′) as well as for the first excited electronic state 21Σ+(21A′) have been quantified for the C3 collision with H+ system employing the MRCI/aug-cc-pVQZ method. These collisions are significant in understanding the mechanism of energy transfer in astrophysics and molecular physics. For studying the dynamics of the interaction between the charge transfer and inelastic processes, properties such as non-adiabatic coupling matrix elements, and mixing angle have been determined. The computed surface and their properties will be useful in studying charge partitioning between the inelastic and charge transfer channels by wave packet quantum dynamics.

First-principles calculation employing PBE and HSE06 hybrid functionals have been used to investigated the structural optoelectrical properties of lead-free halide double perovskite Rb2InSbX6 (X = F, Cl, Br, and I). The optical bandgaps are 2.48 eV for Rb2InSbF6, 1.18 eV for Rb2InSbCl6, 0.60 eV for Rb2InSbBr6, and 0.23 eV for Rb2InSbI6, which are all direct bandgap semiconductors. Electronic structure calculations reveal that the valence band is made up of the In-5 s and X-p orbitals, whereas conduction band is mostly made up of hybridization between the Sb-5p and X-p orbitals. According to optical properties, these four compounds have strong optical absorption in multi regions. When the number of halogen atoms increased, the absorption spectra shift from the ultraviolet region to the visible region. According to the examination of various optical parameters, Rb2InSbBr6 and Rb2InSbI6 exhibit greater light absorption than Rb2InSbF6 and Rb2InSbCl6 in the visible light range, making them suitable candidates for testing the high-power conversion efficiency and lead-free nature of solar cells.

Resonances are ubiquitous in a wide range of physical and chemical phenomena. Their impact on quantum scattering processes renders their study as important as it can be puzzling. In this paper, we illustrate the accuracy of a fully quantum, purely trajectory based reformulation of quantum mechanics proposed by one of the authors (Poirier) to acquire insights on shape resonances through direct and accurate computation of the diagonal elements of Smith’s lifetime matrix. This study also generalizes the relationship between the quantum trajectory propagation time and the Eisenbud–Wigner time delay – introduced in our previous publication (Dupuy et al., 2022) for symmetric potentials – to the general case of asymmetric potential profiles. In addition, we show how the complex amplitudes of the scattering matrix can be extracted from left- and right-incident quantum trajectories. Finally, we demonstrate that extended phase space quantum trajectories not only recover S-matrix and quantum time quantities, but they also provide their own picture of resonant phenomena, as dynamically distinct events characterized by an integer number of closed orbits in the quantum phase space.

The article examined the optoelectronic properties of thin films made from BiI3 and Cs3Bi2I9, which were potential materials for use in solar cells. The films' photocurrent density-time responses were measured and compared, revealing that BiI3 generated higher photocurrent than Cs3Bi2I9. To investigate the differences in optoelectronic properties further, IMPS, PEIS, and SPS measurements were conducted. Results from the IMPS and PEIS measurements showed that BiI3 exhibited much higher charge separation, transfer, and collection compared to Cs3Bi2I9, which could explain the higher photocurrent in BiI3. However, a faster trapping and detrapping process and a quicker charging/discharging process in BiI3 increased the possibility of interface electron/hole recombination. The surface photovoltage (SPV) phase spectroscopy results indicated that a significant increase in the SPV response intensity in the BiI3 film further demonstrated improved surface charge concentration due to better separation and transfer of photo-induced electron-hole pairs.

The detailed mechanisms of graphene to protect magnesium and its alloys are of paramount importance owing to their vulnerable oxidizing corrosion disadvantage. Herein, a density functional theory is used to comprehensively reveal the specific adsorption and penetrating diffusion processes of O adatom on the non–, F-, N-, B-, Si-, P-, S-doped defective graphene, respectively. Theoretical simulations confirm that the graphene is an effective protector for the vulnerable oxidizing corrosion surface of magnesium and its alloy, but the chloride gives rise to the penetrating diffusion of oxygen to be much easier through the defective graphene, which significantly deteriorates its protecting ability to the magnesium surface. Fortunately, we find that the optimal B-doped defective graphene with the highest penetrating diffusion energy barriers can provide a reliable ability to effectively protect vulnerable oxidizing magnesium surface, and thus it can achieve superior oxidative and corrosive resistances in the marine.

Silicon carbide is a hard, semiconducting material presenting many polytypes, whose behavior under extreme conditions of pressure and temperature has attracted large interest. Here we study the mechanical properties of 3C-SiC over a wide range of pressures (compressive and tensile) by means of molecular dynamics simulations, using an effective tight-binding Hamiltonian to describe the interatomic interactions. The accuracy of this procedure has been checked by comparing results at T=0 with those derived from ab-initio density-functional-theory calculations. This has allowed us to determine the metastability limits of this material and in particular the spinodal point (where the bulk modulus vanishes) as a function of temperature. At T=300 K, the spinodal instability appears for a lattice parameter about 20% larger than that corresponding to ambient pressure. At this temperature, we find a spinodal pressure Ps=−43GPa, which becomes less negative as temperature is raised (Ps=−37.9GPa at 1500 K). These results pave the way for a deeper understanding of the behavior of crystalline semiconductors in a poorly known region of their phase diagrams.

Collisional energy transfer from highly excited polyatomic molecules in a heat reservoir is considered as a diffusion process in energy space. It is taken into account that the density of the vibrational states of polyatomic molecules is very high and presented by a continuous energy function. Both the average energy transfer moments per collision and these moments averaged over an ensemble of molecules have been calculated to obtain an exact analytical solution to the diffusion equation. At long times, the solution to the diffusion equation converges to the equilibrium Boltzmann distribution. The conditional probability density decays at long times with a vibrational energy relaxation time. The ensemble averages tend to equilibrium with the same characteristic time.

Most biological systems show a tight temperature control allowing minimal variations of the order of one to two degrees. Still, most dynamic studies of relevant natural mechanisms consider only the isothermal case. In this paper, we show that we can consider exothermicity and heat conduction in our minimal model of chemical self-replication. For reasonable physical parameter values, we obtain chemical oscillations with temperature variations ranging from 0.3% to 3%, concentration variations can be as significant as 100 %.

The recent intensification of the research on plasma-catalytic dry reforming as a promising route in synthesis chemistry makes us understand more its underlying mechanisms. A comprehensive zero-dimension kinetic model is proposed in which homogeneous reactions as well as heterogeneous reactions are considered together. The evolution of the species densities is followed in time and the reaction routes are analyzed. An insight of products formation is given. As an example of application, the model allows to predict a decrease of 22.45% and 17.05% on the apparent activation energies of CO2 and CH4 respectively when Rh-based catalysts are used with plasma.

Classical molecular dynamics simulations were carried out to quantify the behavior of fullerenes in water, under liquid phase and liquid-vapor conditions. Different molalities of fullerene were considered in the study. Radial distribution functions, static dielectric constant and equation of state were evaluated in liquid phase. Direct liquid-vapor coexistence simulations of water with fullerene added were conducted to explore density profiles, liquid-vapor coexistence curve, pressure tensor components and surface tension variations with respect to water. An all-atom fullerene model studied by Monticelli and the SPC/ɛ description of water were used. At ambient conditions fullerene-fullerene and fullerene-water correlations decreased as molality increased. In turn, the static dielectric constant decreased due that fullerenes hinder the dipolar orientation of water molecules. As temperature increased, the static dielectric constant lowered. Part of the study was conducted at 373 K from 10 to 24 kbar, revealing that density of the system increased as molality was higher while fullerene-fullerene correlations decreased and fullerene-water correlations increased slightly. Concerning the static dielectric constant, a decrease was observed due that fullerenes and fullerene aggregates disturbed water structure as molality increased. As the system is compressed at a fixed molality, fullerenes become more uniformly distributed and the dielectric constant increases. Therefore, increasing the pressure is a mechanism to force the dipolar orientation of water molecules. On the other hand, liquid-vapor coexistence was studied from 280 to 650 K using molalities from 0.037 to 0.695 mol/kg. Liquid-vapor simulations revealed that the location of fullerenes and the formation of aggregates affect the behavior of surface tension. Fullerenes can locate at the liquid-vapor interfaces forming aggregates that obstruct the pass of water molecules to the vapor, so surface tension increases slightly with respect to water. At 0.695 mol/kg, larger clusters were observed but they located predominantly within the liquid phase and therefore acted in the opposite direction, that is, they favored the migration of water molecules to the vapor and surface tension dropped. In addition, a peculiar behavior was observed for temperatures above 500 K: surface tension increased its value as temperature increased. This behavior could be attributed to the fact that at such high molality the calculated surface tension might not longer correspond to liquid-vapor interfaces, instead it could be related to a sort of solid–liquid interface that have formed into the system. These calculations set the basis for improving the description of fullerene/water interactions as more experimental information becomes available and also serve as reference data in the design of interaction parameters to model water-soluble fullerenes.

Complexes of etioporphyrin with transition metal ions are abundant in fossil fuels (hence the term petroporphyrins); their isolation from crude material or by laboratory synthesis are well-known procedures. Nonetheless, there are few examples of practical applications of these available and stable materials. We report an attempt to systematically introduce five synthetic etioporhyrin (EtioP) complexes with copper and nickel into archetypal thin-film photovoltaic cells fabricated entirely by vacuum thermal evaporation. It is shown that EtioPs act as effective donors in a planar heterojunction, where another porphyrinoid molecule, hexachloro-subphthalocyanine boron chloride Cl6SubPc, is used as an acceptor. The efficiency of the devices is limited due to the narrow-band absorption by the D/A pair and, hence, insufficient photon capturing from the sunlight spectrum. No clear correlation of the device parameters with the position isomerism or frontier molecular orbital energies of EtioPs is found. Best photovoltaic performance is shown by the Cu-EtioP-II based devices.

This study employs electro-kinetic potential measurements to predict the low salinity effect in a sandstone reservoir. Through comprehensive investigations utilizing Zeta potential, interfacial tension, FTIR spectroscopy, and contact angle measurements, valuable insights were obtained. Positive zeta potentials for Ethanoic-dodecane oil (+9.34) and Crude oil (+14.31), along with decreasing zeta potential values with decreasing NaCl and CaCl2 concentrations, indicated core aging and the adsorption of organic compounds. Wettability alteration and reduced contact angles further confirmed aging-induced changes. Negative Oil/Brine Zeta potentials and trends in interfacial tension supported the presence of the low salinity effect. This study enhances our understanding of low salinity effects in sandstone reservoirs by characterizing electro-kinetic potentials, wettability alterations, and interfacial tensions. It highlights the potential of electro-kinetic potential measurements as a predictive tool for evaluating the low salinity effect, enabling a more comprehensive assessment of its impact on reservoir performance.

The phase transition mechanism is always the challenge in energetic material fields, but it is crucial for understanding the microscopic ignition and detonation reaction performance. Here, we investigate the phase transition process of β-HMX under high temperature, using ab initio molecular dynamics simulation. The microscopic structure deformation and corresponding spectral characteristic is systematically studied. The corresponding relationship between microscopic structure and spectral signal is established through the partial spectra calculation. The results show that the equatorial CN bonds and axial NN bonds of HMX molecule have the most obvious shrinkage. It is the fundamental origination for the deformation of molecular ring and N-NO2 group, which would further induce the initial phase transition. The axial N-NO2 group plays the major role both in the β → α and β → δ phase transitions, while the deformation of equatorial NO2 group also closely affects the β → δ phase transition.

Molybdenum disulfide (MoS2) is synthesized by the easy hydrothermal method for bifunctional electrocatalysts. The synthesis time from 6 to 72 h was under controlled, and then the time dependently synthesized MoS2 samples were investigated. The morphology of MoS2 changed from flakes to flower shapes with the time. Electrochemical properties as well as catalytic activities of hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) are studied. The synthesized MoS2 sample at 200 °C for 48 h exhibits the best performance for HER and OER among the other samples. Low Tafel slope of 98 mV/dec with overpotential of −213 mV at the current density of −10 mA/cm2 for HER is obtained, and improved Tafel slope of 114 mV/dec with overpotential of 275 mV at the current density of +10 mA/cm2 for OER is also achieved.

Reduced Graphene Oxide (RGO) and its derivatives exhibit remarkable removal abilities of water pollutants that can further be enhanced by the incorporation of the metallic nanoparticles. However, the challenging collection of GO sheets and fabrication method of RGO-based materials during the adsorption process, constraint their practical uses. The integration of the RGO-based materials on the polymeric matrix offers a solution to this problem. In current study, three types of metal oxide@RGO nanocomposites integrated Cellulose Triacetate (CTA) membranes with adsorption abilities were prepared by a facile blending and phase inversion technique. The fabricated membranes exhibited selective adsorption for azo dyes at room temperature. The adsorption parameters depicted the Langmuir and pseudo-first order kinetic order reaction. It was found that the adsorption process was directed by the inter-particle diffusion. These membranes were found to be effective against varying range of the pollutants and can be fabricated by the facile techniques.

ZnFe2O4 nanoparticles and ZnO/ZnFe2O4 composites were prepared by simple calcination of Fe2O3/ZIF-8. The bimetallic ZnFe2O4 not only inherit the high lithium storage capacity of Fe2O3, but also exhibit higher conductivity than that of single Fe or Zn oxides. The effect of Fe2O3 content in the raw materials on the structure and electrochemical performance of the product was discussed. Appropriate amount of Fe2O3 helps to obtain ZnFe2O4 nanoparticles with small size and porous structure, which can shorten the diffusion path of lithium ions, increase the contact area between the electrode material and electrolyte, thus improving the performance of the material. After 200 cycles at a current density of 300 mA g−1, the specific capacity can reach 1223.2 mAh/g. When the current density is increased to 2 A/g, the discharge specific capacity is retained at 809.4 mAh/g after 500 cycles.

The fabrication of bi-component and three-component supramolecular networks based on hydrogen bonds was investigated by scanning tunnelling microscope (STM). Induced by successively introduced coronene (COR) and 1,3,5-benzenetricarboxylic acid (TMA), the intermolecular interactions between [1,1’-biphenyl]-3,4’,5-tricarboxylicacid (BPTC) were changed, leading to the structural transformation of the lamellar self-assembled nanostructure of BPTC on highly oriented pyrolytic graphite (HOPG). Eventually, the flower-like nanostructure of BPTC/COR and kagomé nanostructure of BPTC/TMA/COR were obtained on HOPG substrates respectively. This investigation of the multicomponent host-guest network could be useful for the construction of novel heterogenous molecular structures.

Molybdenum ditelluride (MoTe2) is a promising two-dimensional material with ultimate prospective usage in high performance photodetection devices. In this study, we elucidate how this may be revealed and discuss how structural and optoelectronic properties of MoTe2 can be numerically accurately simulated since earlier experimental and theoretical studies on the bandgap of MoTe2 produced contradictory findings. In doing so, GW-based functionals using Hubbard U and V corrections are included in density functional theory (DFT) calculations to improve bandgap estimations. Interestingly, we reliably demonstrated that the estimated values of the bandgaps of 0.83 eV and 0.73 eV obtained, respectively, within this framework of DFT+U+V and GW, perfectly match the reported experimental results. Specifically, the quantum espresso simulation package is used for accurate DFT calculations allowing thereby a comprehensive investigation of the impact of the Hubbard U correction on the bandgap of MoTe2. Additionally, the optical absorption spectrum is examined for both GW and RPA levels of theory using the Yambo simulation tool, allowing for a readily distinctly identification of the material’s light absorption spectrum. Contrasted by previous theoretical results, the random phase approximation (RPA) approach, which performs quite well in showing increased optical efficiency, reveals its effectiveness for obtaining appreciable gains in the values of the real, imaginary, refractive index, and extinction coefficient. The expected trends obtained with GW-based functionals using Hubbard U and V corrections approximate methods are encouraging, and altogether support ongoing attempts to optimize the physical properties of MoTe2 for high-performance photodetection systems by offering more precise bandgap predictions and valuable insights related particularly to the optical properties.

Throughout this work, the structural characteristics are analyzed. Electronic, thermal, and piezo-electric properties of two perovskite-type cubic crystalline structures are presented in BiAlO3 and BiScO3 using full potential-linear augmented plane wave (FP-LAPW) method basing on density function theory (DFT). To accurately describe the exchange and correlation potential, the generalized gradient approximation (GGA) and its corresponding GGA-PBE are employed. The characteristics of the actual states that are calculated are, to a large extent, in agreement with observational data. In this work, for several different types of perovskites, BiMO3 (M = Al, Sc) compounds have indirect-band perovskite. Additionally, the mechanical stability of the mentioned compounds is proven to be substantiated by their elastic characteristics. The various thermal properties by using Debye's quasi-harmonic model to the data collected at various temperatures and pressures are investigated. Finally, the Berry phase approach is used to derive the piezoelectric characteristics of Born and the actual charges.

Ice is ubiquitous, and it has the unique characteristic of exhibiting many polymorphs. Although the rich polymorphism of water ice is due to the existence of hydrogen-order–disorder phases, the order–disorder transition of ice Ic remains unresolved. Through cryogenic transmission electron microscopy, we observed annealing process of ∼50-nm sized ice Ic islands on an amorphous SiN substrate at 100–130 K. Water molecules diffused freely on the surface of ice Ic and amorphous SiN under this condition, resulting the coarsening of islands. We found that ∼10 nm thick hydrogen-ordered cubic ices grew on the surface of ice Ic islands during coarsening. There might be hydrogen-ordered cubic ices on the surface of ice Ic in various objects in space.