Shell Interactions Research Articles

Computational Technology for Shell Models of Magnetohydrodynamic Turbulence Constructing

The paper discusses the computational technology for constructing one type of small-scale magnetohydrodynamic turbulence models – shell models. Any such model is a system of ordinary quadratic nonlinear differential equations with constant coefficients. Each phase variable is interpreted in absolute value as a measure of the intensity of one of the fields of the turbulent system in a certain range of spatial scales (scale shell). The equations of any shell model must have several quadratic invariants, which are analogues of conservation laws in ideal magnetohydrodynamics. The derivation of the model equations consists in obtaining such expressions for constant coefficients for which the predetermined quadratic expressions will indeed be invariants. Derivation of these expressions «manually» is quite cumbersome and the likelihood of errors in formula transformations is high. This is especially true for non-local models in which large-scale shells that are distant in size can interact. The novelty and originality of the work lie in the fact that the authors proposed a computational technology that allows one to automate the process of deriving equations for shell models. The technology was implemented using computer algebra methods, which made it possible to obtain parametric classes of models in which the invariance of given quadratic forms is carried out absolutely accurately – in formula form. The determination of the parameter values in the resulting parametric class of models is further carried out by agreement with the measures of the interaction of shells in the model with the probabilities of their interaction in a real physical system. The idea of the described technology and its implementation belong to the authors. Some of its elements were published by the authors earlier, but in this work, for the first time, its systematic description is given for models with complex phase variables and agreement of measures of interaction of shells with probabilities. There have been no similar works by other authors previously. The technology allows you to quickly and accurately generate equations for new non-local turbulence shell models and can be useful to researchers involved in modeling turbulent systems.

Particle shells from relativistic bubble walls

Relativistic bubble walls from cosmological phase transitions (PT) necessarily accumulate expanding shells of particles. We systematically characterize shell properties, and identify and calculate the processes that prevent them from free streaming: phase-space saturation effects, out-of-equilibrium 2 → 2 and 3 → 2 shell-shell and shell-bath interactions, and shell interactions with bubble walls. We find that shells do not free stream in scenarios widely studied in the literature, where standard predictions will need to be reevaluated, including those of bubble wall velocities, gravitational waves (GW) and particle production. Our results support the use of bulk-flow GW predictions in all regions where shells free stream, irrespectively of whether or not the latent heat is mostly converted in the scalar field gradient.

A three-dimensional meshless fluid–shell interaction framework based on smoothed particle hydrodynamics coupled with semi-meshless thin shell

Meshless methods are suitable for fluid–structure interaction simulations due to its Lagrangian feature and capability of handling large deformations. A three-dimensional meshless framework for the fluid–structure interaction simulation with shell structures is proposed in this study. The weakly compressible smoothed particle hydrodynamics is deployed in the fluid domain, where the boundary integral terms are incorporated to handle the one-layer shell boundary. On the other hand, a semi-meshless finite volume modeling method based on the Reissner–Mindlin shell is deployed in the one-layer shell domain. A one-way coupling method is employed for the interactive forcing between the fluid and shell particles near the interface, where the boundary integral method is employed to approximate the gradient and Laplacian operators in the fluid governing equations. Regarding the no-slip boundary, the original boundary integral method always leads to the artificial slipping phenomenon between the fluid and shell interface. To this end, a velocity penalty term with a relaxation factor is proposed to enforce the no-slip boundary condition, which substantially improves the accuracy of the original boundary integral method. In order to reduce computational costs, a multi-resolution strategy for the meshless framework is employed. A set of challenging cases with low and high Reynolds numbers are simulated by the present framework, and good accuracy is observed with the velocity penalty term in these cases. Overall, the new framework shows a satisfactory performance.

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In this paper, new self-adjoint realizations of the Dirac operator in dimension two and three are introduced. It is shown that they may be associated with the formal expression D0+|FδΣ⟩⟨GδΣ|\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\mathcal {D}_0+|F\\delta _\\Sigma \\rangle \\langle G\\delta _\\Sigma |$$\\end{document}, where D0\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\mathcal {D}_0$$\\end{document} is the free Dirac operator, F and G are matrix valued coefficients, and δΣ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\delta _\\Sigma $$\\end{document} stands for the single layer distribution supported on a hypersurface Σ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Sigma $$\\end{document}, and that they can be understood as limits of the Dirac operators with scaled non-local potentials. Furthermore, their spectral properties are analysed.

Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson-Crick/Hoogsteen Base Pairs: A Computational Analysis.

The adsorption of 5-fluorouracil (5FU) on Watson-Crick (WC) base pairs and Hoogsteen (HT) base pairs has been studied using the dispersion-corrected density functional theory (DFT). The adsorption, binding energy, and thermochemistry for the drug 5FU on the WC and HT base pairs were determined. The most stable geometries were near planar geometry, and 5FU has a higher preference for WC than HT base pairs. The adsorption energies of 5FU on nucleobase pairs are consistently higher than pristine nucleobase pairs, indicating that nucleobase pair cleavage is less likely during the adsorption of the 5FU drug. The enthalpy change for the formation of 5FU-DNA base pairs is higher than that for the formation of 5FU-nucleobases and is enthalpy-driven. The E gap of AT base pairs is higher, suggesting that their chemical reactivity toward further reaction would be less than that of GC base pairs. The electron density difference (EDD) analysis shows a significant decrease in electron density in aromatic regions on the purine bases (adenine/guanine) compared to the pyrimidine bases. The MESP diagram of the stable 5FU-nucleobase pair complexes shows a directional interaction, with the positive regions in a molecule interacting with the negative region of other molecules. The atoms in molecule analysis show that the ρ(r) values of C=O···H-N are higher than those of N···H/N-H···O. The N···H intermolecular bonds between the base pair/drug and nucleobases are weak, closed shell interactions and are electrostatic in nature. The noncovalent interaction analysis shows that several new spikes are engendered along with an increase in their strength, which indicates that the H-bonding interactions are stronger and play a dominant role in stabilizing the complexes. Energy decomposition analysis shows that the drug-nucleobase pair complex has a marginal increase in the electrostatic contributions compared to nucleobase pair complexes.

Construction of core–shell structured CrOx/NiCoxO4 catalyst for low temperature catalytic oxidation of toluene: Understanding the reactivity promotion mechanism of the core–shell interactions

Bimetallic-based spinels are potential materials for toluene oxidation ascribing to their remarkable stability and oxidation activity. However, the insufficient toluene adsorption capacity and limited reactive oxygen species severely restrict their low-temperature catalytic reactivity. This study reports a facile two-step solvothermal strategy for the synthesis of core–shell structured CrOx/NiCoxO4 catalyst, which exhibits excellent toluene oxidation performance with T50 and T90 values of 187 and 218 °C, respectively, and the toluene conversion remains above 90 % at 218 °C for 20 h. The in-situ DRIFTs indicate that the oxidation of toluene to CO2 and H2O follows Mars-van Krevelen (MvK) mechanism, and the rate limiting step is the oxidation of maleic anhydride. The strong interaction between core NiCo2O4 and shell Cr2O3 regulates the morphology of Cr2O3 from particles to porous flocculent structure, which increases the porosity of catalyst and promotes the adsorption of toluene for further oxidation. Moreover, the interaction promotes the charge transfer from NiCo2O4 to Cr2O3, which increases the adsorbed oxygen species contents and the redox capability of the catalyst. A further density functional theory (DFT) calculation confirms that the core NiCo2O4 is the main active component, where the oxygen vacancy formation energy of NiCo2O4 and Cr2O3 decrease from 2.43 and 3.85 eV to 0.31 and 1.52 eV, while the toluene adsorption energy decrease from −0.04 and −0.94 eV to −5.29, and −4.48 eV, respectively, which evidently demonstrates that the formation of core–shell structured CrOx/NiCoxO4 would significantly promote the adsorption and oxidation of toluene, thereby exhibiting excellent low temperature toluene oxidation reactivity.

Design of conductive polymer coating layer for effective desensitization of energetic materials

Safety performance under external stimuli plays a crucial role for energetic materials. Therefore, desensitization of high explosive arouses widespread research interests in the field of energetic materials. Nevertheless, synergistically reducing impact and electrostatic spark sensitivities of 1,3,5,7-tetranittro-1,3,5,7-tetrazocane (HMX) remains challenging. Herein, a novel strategy concerning conductive polymer coating was proposed to solve this issue. Theoretically, the polypyrrole (PPy) can form a complete shell and strong interaction with HMX crystals. The HMX@PPy composite has been successfully achieved by in-situ polymerization, exhibiting superior sensitivities (impact: from 7 J to 27.5 J and electrostatic spark: from 0.4 J to 1.68 J) among reported HMX-based energetic materials. In addition, the thermal phase stability of HMX can also be visibly improved with sluggish phase-transition kinetics by introducing PPy coating. The current study provides a design concept for high energy explosives with low sensitivity and improved comprehensive performances.

Coinage metal(I) clusters supported by a 1,10-phenanthroline-phosphine: orange-to-NIR phosphorescence, metallophilic interactions and enhanced cytotoxicity.

A series of small coinage metal(I) clusters has been selectively synthesized using 2-(diphenylphosphino)-1,10-phenanthroline (L), a new promising dimetal-binding P,N,N'-ligand (L). Its reaction with CuI yields the complex [Cu2L2(μ2-I)]2[Cu2I4], while the treatment of L with Au(tht)Cl/Ag+ or Au(tht)Cl/Cu+ systems leads to the assembly of [Au2AgL2Cl2]+, [Au2CuL2Cl2]+, [CuAuL2]2+ and [AgAuL2]2+ clusters. Theoretical analysis revealed pronounced intermetallic close shell interactions in these di- and trinuclear ensembles. At 298 K, the title compounds exhibit an orange and near-infrared (NIR) phosphorescence with lifetimes of 0.344-38 μs and quantum efficiencies of 1-21%. Theoretical considerations suggest a 3(M+L)LCT type for the observed phosphorescence. In addition, the above clusters exhibit a strong dose-dependent cytotoxic effect on A549, HepG2, Hep2 and MRC5 human cells with IC50 values ranging from 1.26 to 11.1 μM.

Diagenesis in freshwater mussel shell and its implications for provenance determination – Evidence from the Kinlock Site, 22SU526 (Yazoo Basin, Mississippi, U.S.A.)

Freshwater shells from archaeological contexts hold the potential to allow sourcing of shell-tempered ceramics on the basis of their chemical composition. This application, however, requires understanding chemical interaction of shell with the burial environment. Here, we use material recovered at Kinlock (22SU526), a Late Woodland - to Mississippian-period site located in the Yazoo Basin, Mississippi, U.S.A. as a case study to evaluate the presence and impact of diagenesis on Unionid shells. Twenty whole shells recovered from the plow zone and the sub-plow zone are analyzed using a combination of thin sections, Scanning Electron Microscopy, and Inductively Coupled Plasma-Mass Spectrometry. Results show that, contrary to what might be expected, shells from the sub-plow zone are more affected by diagenesis than samples from the plow zone. The chemistry of the shells from the sub-plow zone is affected by modern human contaminants (fertilizers) within a perched water table, and is no longer representative of the original composition of these samples, compromising their use in provenance research. Shells from within the plow zone are less affected by contamination, making them potentially more useful to generate background data for provenance studies.

Seismic experiments on short coaxial multi-layered cylindrical shells with fluid–structure interaction in fast reactors

As the most important component of pool-type fast reactors, the main vessel contains most of the equipment for the primary circuit and thousands of tons of liquid sodium. The fluid–structure interaction effects of the coaxial multi-layer thin-walled cylindrical shells formed by the main vessel and its thermal shield cannot be neglected. Though the research on the fluid–structure interaction of the liquid in the pool is sufficient, the research on the short coaxial multi-layer cylindrical shells is not enough, especially the axial and circumferential mode shapes and the ratio of each mode under seismic conditions. So, it is necessary to study the fluid–structure interaction of short coaxial multilayer shells. This paper presents shaking table tests performed on double- and triple-layered cylindrical shells to investigate fluid–structure interaction and seismic response, respectively. The experiments reveal that when the aspect ratio is less than 2, Mode (1,6) exhibits the most significant response under sine wave excitation conditions, while Mode (1,1) demonstrates the highest response under seismic conditions. The first three modes are characterized as out-of-phase modes. Additionally, the pressure component of the first circumferential mode contributes 20% to the overall response of the first 12 modes under seismic conditions.

Pengaruh Pemberian Pupuk Kascing Dan Cangkang Telur Ayam Terhadap Pertumbuhan Dan Produksi Terong Bulat Pondoh (Solanum Melongena L.)

One of the reasons for the low eggplant production in Riau is that the soil type in Riau is generally Red Yellow Podzolik (PMK). Utilization of PMK soil as a medium for plant growth is faced with various problems, especially the physical, chemical and biological properties of the soil which are less supportive for growth. To be able to improve PMK soil, it is necessary to provide a lot of organic matter, such as vermicompost fertilizer. Vermicompost organic fertilizer is an organic fertilizer plus, because it contains macro and micro nutrients and growth hormones that are readily absorbed by plants. In addition, giving egg shells is a household waste that can still be used to fertilize plants. Eggshell contains 94% calcium carbonate, 1% calcium phosphate, 1% magnesium carbonate and 4% organic compounds (Rahmawati and Nisa, 2015). The high calcium carbonate contained in eggshells can be used as an alternative source of calcium. The purpose of this study was to determine the effect and the best combination of casting and chicken eggshell fertilizer on the growth and production of pondoh round eggplant (Solanum melongena L.). This research was carried out experimentally using a factorial Completely Randomized Design (CRD), which consisted of two factors, namely K (Kascing Fertilizer) consisting of 3 levels, and factor C (Chicken egg shells), consisting of 3 levels, each consisting of 3 repetitions, The number of experimental units is 27 plots, each plot consists of 4 plants and 2 plants as samples, so that the total plant is 27 x 4 = 108 plants. The result of this research is that the interaction of vermicompost fertilizer and chicken egg shells has a significant effect on plant height, stem diameter, number of fruits, fruit weight per plant, fruit diameter of eggplant plants, by giving 100 g of castor fertilizer/plant and 30 chicken egg shells. g/plant is the best dose in this study.

Evaluation of restricted access media for the purification of cell culture-derived Orf viruses.

Recently, multimodal chromatography using restricted access media (RAM) for the purification of nanoparticles, such as viruses has regained increasing attention. These chromatography resins combine size exclusion on the particle shell and adsorptive interaction within the core. Accordingly, smaller process-related impurities, for example, DNA and proteins, can be retained, while larger product viruses can pass unhindered. We evaluated a range of currently available RAM, differing in the shells' pore cut-off and the core chemistry, for the purification of a cell culture-derived clarified model virus, namely the Orf virus (ORFV). We examined impurity depletion and product recovery as relevant criteria for the evaluation of column performance, as well as scale-up robustness and regeneration potential for evaluating a multiple use application. The results indicate that some columns, for example, the Capto Core, enable both a high DNA and protein removal, while others, for example, the Monomix Core 60 (MC60), are more suitable for DNA depletion. Furthermore, column regeneration is facilitated by using columns with larger shell pores (5000vs. 700kDa) and weaker binding interactions (anion exchange vs. multimodal). According to these findings, the choice of RAM resins should be selected according to the respective feed sample composition and the planned number of application cycles.

Surface Chemistry of Lead Halide Perovskite Colloidal Nanocrystals.

ConspectusThe surface chemistry of lead halide perovskite nanocrystals (NCs) plays a major role in dictating their colloidal and structural stability as well as governing their optical properties. A deep understanding of the nature of the ligand shell, ligand-NC, and ligand-solvent interactions is therefore of utmost importance. Our recent studies have revealed that such knowledge can be harnessed following a multidisciplinary approach comprising chemical, structural, and spectroscopic analyses coupled with atomistic modeling. We show that specific surface terminations can be produced only by employing flexible and versatile syntheses that enable to work under desired conditions. In this Account, we first describe our studies aimed at synthesizing CsPbBr3 NCs with various surface terminations. These include CsPbBr3 NCs prepared under Br- and oleylamine-rich conditions, which feature a ligand shell composed of alkylammonium-Br species and a photoluminescence quantum yield (PLQY) of ∼90%. On the other hand, taking advantage of the inability of secondary amines to bind to the perovskite NCs surface, we could prepare cuboidal CsPbBr3 NCs bearing a Cs-oleate surface termination and a PLQY of 70% by employing oleic acid and secondary alkylamines. In the quest to identify ligands that can bind more strongly than oleates or primary alkylammonium ions to the surface of NCs already in the synthesis step, we used phosphonic acids as the sole ligands in the CsPbBr3 NCs synthesis, which yielded NCs with a truncated octahedron shape, high PLQY (∼100%), and a PbBr2-terminated surface passivated by hydrogen phosphonates and phosphonic acid anhydride. The surface chemistry and the stability of perovskite NCs were investigated via ad-hoc postsynthesis treatments. We found, for example, that reacting oleylammonium-Br-terminated NCs with stoichiometric amounts of neutral primary alkylamines (or their conjugated acids) led to a partial replacement of oleylammonium ions with new alkylammonium ions (following a deprotonation/protonation mechanism), which resulted in a boost of the PLQY (up to 100%) and of the NCs' colloidal stability. Similar results in terms of optical properties were achieved by treating Cs-oleate-terminated NCs with alkylammonium-carboxylate or quaternary ammonium-Br (namely, didodecyldimethylammonium-Br, DDA-Br) couples. Interestingly, when the native NCs are ligand exchanged with DDA-Br, the ligand shell is then composed of species not bearing any proton. This, in turn, enabled us to study the interaction of such NCs with a variety of ligands under completely aprotic conditions wherein these DDA-Br-capped NCs were basically inert. The only exceptions were carboxylic, phosphonic, and sulfonic acids that were capable of stripping surface DDA-Br couples. As a note, most studies on CsPbBr3 NCs to date have focused primarily on choosing ligands with specific anchoring groups rather than on tuning the length and type of alkyl chains, as this is time-consuming and requires a large number of syntheses. Our recent developments in the computational chemistry of colloidal NCs are expected to provide a pivotal role in this direction since they can be integrated with machine learning models to investigate with greater details the ligand-NC, ligand-ligand, and ligand-solvent interactions and ultimately find optimal candidates through the prediction of surfactant properties using high-throughput data sets.

Exploring detailed microcosmic mechanisms of sodium chloride deposition in supercritical water reactors from the aspect of solvation structure: A combination of MD and QM simulations

The dissolution characteristics and microscopic dissolution process of salt in supercritical water (SCW) are the fundamental influence of scale formation. In this paper, molecular dynamics (MD) and quantum mechanics (QM) were used to study the solubility and solvation structure of sodium chloride in supercritical water. The potential mean force (PMF), radial distribution function (RDF) and coordination number (CN) indicate that the solubility of sodium chloride in SCW decreases with the increase of temperature and the decrease of density. As the system density decreases from 0.3 g/cm3 to 0.1 g/cm3 and the temperature increases from 600 K to 900 K, the CN of water molecules in the solvation shell decreases from 2.89 to 1.01, which is consistent with the trend of the experimental results. The electrostatic potential distribution and intermolecular interaction of the solvation shell around Na+ were obtained by QM method. The solution free energy of Na+–3H2O in implicit solvent was obtained. In the condition range of this study, when the temperature is the lowest and the dielectric constant is the largest, the free energy of dissolution is the smallest, which is −0.0991 a.u. This study will lay a foundation for the study of salt deposition in SCW.

Study of S, Cl and Ar isotopes with $$N \ge Z$$ using microscopic effective sd-shell interactions

In the present work, newly developed microscopic effective $sd$-valence shell interactions such as chiral next-to-next-to-next-to-leading order (N3LO), $J$-matrix inverse scattering potential (JISP16), Daejeon16 (DJ16), and monopole-modified DJ16 (DJ16A) are employed to study the nuclear structural properties of sulphur, chlorine, and argon isotopes with $N \geq Z$. These interactions are derived using the \textit{ab initio} no-core shell-model and the OLS unitary transformation method. We calculate energy spectra and electromagnetic properties to test the predictive strength of the effective interactions for these heavier $sd$-shell nuclei. For a complete systematic study, we compare the microscopic results with the phenomenological USDB results and experimental data. By looking at the excitation energies of these nuclei, the DJ16A interaction is found to be {the} most suitable for these $sd$-shell nuclei among all microscopic interactions. The electric quadrupole transition strength and excitation energy of the first $2^+$ state data of even-even sulphur isotopes indicate the presence of the $N=20$ shell closure. Quadrupole moment predictions are also made using these interactions where experimental data are unknown. Magnetic moments are in excellent agreement with the experimental values. The root-mean-square deviations are also calculated to provide an idea of how accurate the interactions are.

Transition Metal-Doped C20 Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction.

Hydrogen dissociation is a key step in almost all hydrogenation reactions; therefore, an efficient and cost-effective catalyst with a favorable band structure for this step is highly desirable. In the current work, transition metal-based C20 (M@C20) complexes are designed and evaluated as single-atom catalysts (SACs) for hydrogen dissociation reaction (HDR). Interaction energy (E int) analysis reveals that all the M@C20 complexes are thermodynamically stable, whereas the highest stability is observed for the Ni@C20 complex (E int = -6.14 eV). Moreover, the best catalytic performance for H2 dissociation reaction is computed for the Zn@C20 catalyst (E ads = 0.53 eV) followed by Ti@C20 (E ads = 0.65 eV) and Sc@C20 (E ads = 0.76 eV) among all considered catalysts. QTAIM analyses reveal covalent or shared shell interactions in H2* + M@C20 systems, which promote the process of H2 dissociation over M@C20 complexes. NBO and EDD analyses declare that transfer of charge from the metal atom to the antibonding orbital of H2 causes dissociation of the H-H bond. Overall outcomes of this study reveal that the Zn@C20 catalyst can act as a highly efficient, low-cost, abundant, and precious metal-free SAC to effectively catalyze HDR.

Applying the method of virtual elements to solving contact problems of shells of revolution interacting with surfaces of inconsistent shape

An approach based on the method of virtual elements is used to solve the contact problem for a thin shell of revolution lying on a rigid foundation. In this case, the surface of the base has a shape inconsistent with the surface of the shell. The method makes it possible to determine the contact area and the contact pressure from the contact area unknown in two coordinate directions. Since the contact area is not known in advance, the problem is structurally nonlinear. A thin isotropic shell is described by the classical theory based on the Kirchhoff–Love hypotheses. The base is taken absolutely rigid, but with the presence of an elastic gasket. The shell equations are integrated by S. K. Godunov’s method of discrete orthogonalization. To determine the forces of interaction between the shell and the base, a mixed method of structural mechanics is used. With this aim in view, the maximum possible contact area is discretized by virtual rectangular elements. A constant value of the contact pressure is assumed on each element obtained in this area, and the contact pressure is assumed to be zero on the elements in the area where the shell leaves the base. Based on the assumptions, a system of linear algebraic equations is constructed, which determines the contact pressure and deflection of the shell circumference axis. Since the shell can move away from the base, iterative procedures are applied to search for the real contact area, which depends on the geometric and elastic parameters of the shell and the magnitude of the external load. As an example, the contact interaction of a cylindrical shell (part of the shell of a tank car) lying on a rigid base with a gasket is considered. It is shown how the contact area and contact pressure change depending on the rigidity of the gasket and the difference between the radii of the shell and the base (inconsistency in the shape of the surfaces).

Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study

Transition metal doped carbon materials such as carbon nanotubes and fullerenes have been extensively investigated for hydrogen adsorption and storage applications. However, the strength of these hydrogen storage material is mainly dependent on the metal-support and hydrogen-metal interaction energies. In this work, we have designed, and explored transition metal doped C24 (TM@C24) complexes as single atom catalysts for hydrogen dissociation. Adsorption energy results for all studied TM@C24 complexes reveal the high thermodynamic stability of designed TM@C24 catalysts. Among all considered TMs@C24 catalysts, the highest adsorption energy (−6.22 eV) is calculated for Mn@C24 catalyst. Moreover, H2 dissociation mechanism is evaluated for both gas phase and in aqueous media to get insight into the solvent effect. In both gas phase and in aqueous media, the best catalytic activity for hydrogen dissociation is computed for Mn@C24 catalyst with the lowest energy barrier of 0.04 eV and 0.30 eV, respectively. NCI analysis is carried out to confirm the shared shell interactions (covalent interactions) between adsorbed hydrogen and TM@C24 complexes. Furthermore, natural bond orbital and electron density differences analysis are also performed to explore the activation and dissociation of H2 molecule. Overall results reveal that Mn@C24 complex can at as a promising low cost, highly abundant and noble metal free single atom catalyst to effectively catalyze hydrogen dissociation reaction.

Nuclear structure properties of Si and P isotopes with the microscopic effective interactions

In the present work, we have reported comprehensive study of the sd-shell nuclei Si and P with neutron number varying from N=9 to N=20 using the microscopic effective valence shell interactions, namely, N3LO, JISP16 and DJ16A. These effective sd-shell interactions are developed using the ab initio no-core shell model wave functions and the Okubo-Lee-Suzuki transformation method. For comparison, we have also performed shell model calculations with the empirical USDB interaction. Energy spectra and electromagnetic properties of these isotopic chains have been studied. Theoretically calculated shell model results are compared with the available experimental data, to check the predictive strength of these microscopic interactions. It is found that the binding energies of the ground states are better reproduced with the DJ16A interaction as compared to other microscopic interactions and a proton subshell closure at Z=14 is obtained in Si. Spin-tensor decomposition of two-body interaction is presented to understand the contributions from central, vector and tensor components into these interactions. Spectroscopic strengths of 23Al(d,n)24Si are examined for the newly performed experiment at NSCL.

A Thermo-Responsive Polymer Micelle with a Liquid Crystalline Core.

An amphiphilic diblock copolymer (PChM-PNIPAM), composed of poly(cholesteryl 6-methacryloyloxy hexanoate) (PChM) and poly(N-isopropyl acrylamide) (PNIPAM) blocks, was prepared via reversible addition-fragmentation chain transfer radical polymerization. The PChM and PNIPAM blocks exhibited liquid crystalline behavior and a lower critical solution temperature (LCST), respectively. PChM-PNIPAM formed water-soluble polymer micelles in water below the LCST because of hydrophobic interactions of the PChM blocks. The PChM and PNIPAM blocks formed the core and hydrophilic shell of the micelles, respectively. With increasing temperature, the molecular motion of the pendant cholesteryl groups increased, and a liquid crystalline phase transition occurred from an amorphous state in the core. With further increases in temperature, the PNIPAM block in the shell exhibited the LCST and dehydrated. Hydrophobic interactions of the PNIPAM shells resulted in inter-micellar aggregation above the LCST.