Shell Interactions Research Articles

Downscaling hermit crab-gastropod network to demographic groups unveils recurrent patterns

We studied the hermit crab–shell interaction network of rocky shores in South Brazil using both community and populational (demographic groups) approaches which evaluated both inter and intraspecific perspectives. The community was composed of six hermit crab species and 33 gastropod shell species. We found a recurrent pattern in which the network structure was characterized by a modular and specialized pattern. The specialization at the species level varies in the community species and for ontogenetic groups. The configuration of the modules changed when switching from community to populational approaches, consisting of three and four modules, respectively. Resource partitioning must be a very important feature in these systems due to both the specific and demographic needs of each group. Our results reveal a pattern in which these types of interactions are modular and specialized, with those patterns being uncommon for non-mutualistic interactions in hermit crab-gastropod networks. The analyses showed difference in the network metrics when considering intra and interspecific perspectives. The mandatory nature of these interactions and the resource dynamics of the gastropod shells when occupied by hermit crabs may partially explain the patterns found for these unique interactions.

Technology for designing innovative processes for creating products and services of a network enterprise using an i4.0 knowledge-based system

The creation of network enterprises based on the digital technologies of the Industrie 4.0 (the 4th Industrial Revolution, i4.0) opens broad opportunities for increasing production flexibility, customer focus and continuous innovation in products and services provided. At the same time, new opportunities necessitate the development of new methods and technologies for designing innovative processes in the context of digital i4.0 platforms, all of which highlights the relevance of the presented research topic. This work aims to define technologies for designing innovative processes to create products and services using i4.0 systems which are based on multi-agent interaction of asset administration shells (AAS), displaying digital twins of product components, and the use of ontological and cognitive methods for forming and justifying design decisions. The work presented here uses the Domain-Driven Design approach, an architectural framework for building i4.0 systems, methods of ontological engineering, quality function deployment (QFD), analysis of the types and consequences of potential inconsistencies (FMEA) and processing of fuzzy sets. The paper proposes principles for identifying bounded contexts of the domain under the design activities for the stages of the life cycle and products’ subsystems (components). For bounded contexts of the domain, it is envisaged to create AAS of i4.0 systems, with the help of which the innovative process is supported and the multi-agent interaction of its participants is carried out. As cognitive tools for making design decisions, we proposed to use services for assessing the importance of the determined quality characteristics of products and minimizing deviations of the proposed solutions from the formed functional and non-functional requirements. The methods of ontological engineering and data modelling allow us to dynamically develop an innovative project and support various versions of the project in the design process. Application of the proposed technology for designing innovative processes to create products and services at network enterprises using i4.0 systems will improve the quality of design decisions, increase the dynamism and continuous design of innovative projects.

The Application of Little’s Effect and Ferrochemistry for New Approach for Extraction of LIOH from Salar Geothermal Brines

A prior theory of Ferrochemistry and its Laws for Little’s Rules 1, 2 and 3 are applied to systems of nuclear spins and nucleon angular momenta for using applied static magnetic fields, static electric fields, ultrasonic vibrations, and radio frequency waves for stimulating, separating and extracting various cations from geothermal, salar brines. Down the group and families of alkali, alkaline earth and halide ions, considerations are given of variations in e- e- --- e- e- --- e- interactions and e- e- --- nuclear interactions from s to p to d to f subshells with complex inter and intra orbital, subshell and shell interactions. The unique symmetry of s orbital for reversibly collapsing on nuclei and vice versa nuclei fractionally, reversibly fissing for nuclear pressures into s orbitals and from s subshells into outer subshells of higher azimuthal quanta are given. The alterations of the electronic shells and variations among elements and their isotopes are disclosed to cause the novel mechanics for separating the alkali cations and lithium, specifically. An analogy is draw between extractions of Li+, Na+, K+, Mg2+ and Ca2+ cations in graphene-nanodiamond nanofiltering membrane and variations of these ions in ion channels of brain and nervous systems in animals and humans for determining new mechanics of diseases like mania, depression, and bipolar disorder with treatments by Li+ is considered. Advantages of this graphene, nanodiamond nanofilter relative to current methods are considered. Details of the mechanics on basis of varying sizes of s orbitals, symmetries of s orbitals, varying rotation rates of the cations, varying spins of the cations, and varying nuclear magnetic moments (NMMs) of the cations are presented. The originality of the author’s theory of invoking NMMs for differing interactions is contrasted with prior nuclear spin effects of prior investigators. Complex spin and angular momenta interactions of the cations, anions, protons and halides are considered. A novel method of using the static magnetic field, static electric fields, radio frequency waves and ultrasounds for selective precipitations of LiOH (s) with retarding Li2CO3 (s) is presented. The ultrasounds and radio waves may agitate in operation to prevent clogging of the graphene/nanodiamond nanofiltration membrane. On the basis of separation factors (ξ) as by ratios of various NMMs of the cations in geothermal salar brines, the separation factor varies from: ξ(Li+/Na+) = 1.45; to ξ(Li+/K+) = 8.35 to ξ(Co/Li) = 0.607 to ξ(Co/Mn) = 0.635. The similar, large NMMs of Li with Co and Mn with small differences in spins may by the theory here be the explanation and cause for more difficult separation of Li from Co and Mn and the current empirical affinity of Li for Co and Mn as indeed Co and Mn have been observed as sorbents for Li.

PHYSICAL AND MAGNETIC PROPERTIES OF NANOSIZED MN0.5NI0.5¬FE2-XPRXO4 PREPARED BY CO-PRECIPITATION METHOD

Nanosized Mn0.5Ni0.5Fe2-xPrxO4, x=0.0, 0.02, 0.04, 0.06, 0.08, 0.1 and 0.15 are prepared by co-precipitation method at calcination temperature 650oC for 4 hours. X-ray diffraction patterns show the presence of the cubic (Mn-Ni)- ferrite phase and anti-ferromagnetic a-Fe2O3. The variation in the lattice parameter “a” is due to the replacement of smaller radius ions Fe+3 by larger radius ions Pr+3. Transmission electron micrographs indicate that the particles are spherical in shape. The moderately agglomerated particles are present due to the interaction between the magnetic nanoparticles. UV-visible optical (UV) and Fourier Transform Infrared (FTIR) spectroscopies show a significant change in the absorption bands as the Pr content increases. The calculated values of the optical band gap energies show an increase as the Pr content increases. This is due to the decrease of the particle size. From VSM analysis, it was found that the saturation magnetization (Ms) and the coercivity (Hc) are strongly dependent on Pr content. The results of M-H loop are interpreted in terms of the observed anti-ferromagnetic phase a-Fe2O3, phase core shell interaction and cation redistribution.

Asymmetric and Anharmonic Electrode Kinetics: Evaluation of a Model for Electron Transfer with Concerted Rupture of Weak, Inner Shell Interactions

AbstractA surface‐integrated form of the widely used (anharmonic) Lennard‐Jones 12–6 interaction potential, the Lennard‐Jones 9–3 potential, is used to develop a quadratic activation/driving force relationship that gives rise to asymmetric Tafel plots for electron transfer occurring with simultaneous interaction rupture. The Tafel plots are shown to exhibit linearity over a wide potential range, depending on the ratio of the Gibbs interaction well to the solvent reorganisation free energy. The fit of the model to experimental data for a ferrocene‐based self‐assembled monolayer (SAM) bathed by aqueous perchloric acid suggests ion pairing between ferricenium and perchlorate ions. This crude and primitive model readily enables experimentalists to obtain a parametric understanding of the physicochemical dynamics underpinning interaction rupture in concert with electron transfer, which may empower routes to improve the efficiency of a plethora of topical electrochemical technologies.

Автоматизированная генерация каскадных моделей турбулентности методами компьютерной алгебры

Описана разработанная методика генерации уравнений каскадных моделей турбулентности с помощью систем компьютерной алгебры. Методика позволяет варьировать размер масштабной нелокальности модели, вид квадратичных законов сохранения и спектральных законов, знаменатель геометрической прогрессии масштабов. Ее использование позволяет быстро и безошибочно генерировать целые классы моделей. Может использоваться для разработки каскадных моделей гидродинамических, магнитогидродинамических и конвективных турбулентных систем. There is a great variety of shell turbulence models. Such models reproduce certain characteristics of turbulence. A model that could reproduce all turbulence regimes does not exist at the moment. Information about a particular model is contained in a set of persistent quantities, which are some quadratic forms of turbulent fields. These quadratic forms should be formal analogs of the exact conserved quantities. It is important to note that the main idea of Shell models presupposes a refusal to describe the geometric structure of movements. At the same time, it is well known that turbulent processes in spaces of two and three dimensions behave differently. Therefore, the provision of certain combinations of conserved quantities allows indirect introducing into the shell model the information about the dimension of the physical space in which the turbulent process develops. Purpose. The aim of this work was to create software tools that would quickly generate classes of models that satisfy one or another set of conservation laws. The choice of a specific model within these classes can then be specified using additional physical considerations, for example, the existence of a given probability distribution for the interaction of certain shells. Methods. The developed technique for generating equations of shell turbulence models is carried out using symbolic computation systems (computer algebra systems - CAS). Note that symbolic packages are used not for studying ready-made shell models, but for the automated generation of the equations of these models themselves. The technique allows varying the value of the scale nonlocality of the model, the form of the quadratic conservation laws and spectral laws, the denominator of the geometric progression of scales. It allows quickly and accurately generating the entire set of classes of the models. It can be used to develop shell models of hydrodynamic, magnetohydrodynamic and convective turbulent systems. Findings. It seems that the proposed technique will be useful for studying the properties of turbulence in the framework of cascade models

Data-driven configuration-interaction Hamiltonian extrapolation to Ca60

Following the many successful implementations of effective universal configuration-interaction Hamiltonians, we endeavored to produce a universal $fp$ shell interaction tailored for the calcium isotopes, which we call UFP-CA. Starting from a state-of-the-art in-medium similarity renormalization group (IMSRG) interaction, linear combinations of Hamiltonian parameters that define the natural basis of the parameter space are constrained by the latest experimental data for the neutron-rich calcium isotopes. We show that this data-driven method for improving the Hamiltonian provides an excellent description of the known binding energies and spectra for the calcium isotopes within the $fp$ model space. This together with comparisons to results from energy-density functional models leads us to conclude that $^{60}\mathrm{Ca}$ is doubly magic at a similar level to $^{68}\mathrm{Ni}$. Several predictions are presented for unobserved low-lying excited states in $^{55\ensuremath{-}59}\mathrm{Ca}$ that will be accessible to future experiments.

Wind of a young massive star colliding with a supernova remnant shell

The fast stellar winds of massive stars, along with supernovae, determine the dynamics within the star-forming regions. Within a compact star cluster, counterpropagating supersonic MHD shock flows associated with winds and supernova remnants can provide favorable conditions for efficient Fermi I particle acceleration up to energies > 10 PeV over a short timescale of several hundred years. To model the nonthermal spectra of such systems it is necessary to know the complex structure of colliding supersonic flows. In this paper using the PLUTO code we study on a subparsec scale a 2D MHD model of the collision of a core-collapse supernova remnant with a magnetized wind of a hot rotating O-star. As a result the detailed high resolution (~ 10−4 pc) maps of density, magnetic field, and temperature during the the wind - supernova shell interaction are presented.

Interfacial Electronic Effects in Co@N-Doped Carbon Shells Heterojunction Catalyst for Semi-Hydrogenation of Phenylacetylene.

Metal-supported catalyst with high activity and relatively simple preparation method is given priority to industrial production. In this work, this study reported an easily accessible synthesis strategy to prepare Mott-Schottky-type N-doped carbon encapsulated metallic Co (Co@Np+gC) catalyst by high-temperature pyrolysis method in which carbon nitride (g-C3N4) and dopamine were used as support and nitrogen source. The prepared Co@Np+gC presented a Mott-Schottky effect; that is, a strong electronic interaction of metallic Co and N-doped carbon shell was constructed to lead to the generation of Mott-Schottky contact. The metallic Co, due to high work function as compared to that of N-doped carbon, transferred electrons to the N-doped outer shell, forming a new contact interface. In this interface area, the positive and negative charges were redistributed, and the catalytic hydrogenation mainly occurred in the area of active charges. The Co@Np+gC catalyst showed excellent catalytic activity in the hydrogenation of phenylacetylene to styrene, and the selectivity of styrene reached 82.4%, much higher than those of reference catalysts. The reason for the promoted semi-hydrogenation of phenylacetylene was attributed to the electron transfer of metallic Co, as it was caused by N doping on carbon.

Shell–Matrix Interaction in Nanoparticle-Imprinted Matrices: Implications for Selective Nanoparticle Detection and Separation

Nanoparticle-imprinted matrices (NAIMs) are an innovative approach for the efficient and selective recognition of nanoparticles (NPs). The NAIM system comprises the preparation of thin films in which NPs are embedded as a template. The removal of the template forms nanometric voids, which are subsequently used for the selective reuptake of NPs identical to those imprinted. The recognition ability depends on several parameters such as the geometrical compatibility between the voids and imprinted NPs, the thickness of the matrix, and the supramolecular interactions between the matrix and the NP capping agents. Herein, we studied carefully the NP–matrix interactions in three NAIM systems, which were prepared by imprinting identical-sized AuNPs, bearing different carboxylic acid-functionalized thiols as capping agents, in a carboxylic acid-functionalized matrix. This experimental setup has enabled us to meticulously examine the selectivity of the NAIM systems driven by matrix–shell interactions. The three studied NAIM systems have shown high and selective reuptake ability once exposed to solutions of NPs stabilized with the same capping agent used for the imprinting process. In particular, the reuptake percentage of the originally imprinted AuNPs ranges from 50 to 80%, whereas the reuptake of AuNPs bearing different carboxylic capping agents than those imprinted was substantially lower (1–11%). Surface-sensitive polarization-modulation infrared reflection-absorption spectroscopy was utilized to correlate the selectivity of the NAIM systems and hydrogen bonding detected between the capping agents and the matrix. This study paves the way for the rational design of NAIM systems, which can be tuned according to the desired shell–matrix interactions and eventually applied in sensing and separation technologies.

Core-shell Au@PtIr nanowires with dendritic alloy shells as efficient bifunctional catalysts toward methanol oxidation and hydrogen evolution reactions

Nanocatalysts with combination of unique morphologies and synergistic interactions have a potential to enhance electrocatalytic ability related to the reactions in fuel cells. Here, we show a wet-chemistry-based synthesis of dendritic Au@PtIr nanowires (NWs) with core-shell constructions regarding Te NWs as sacrificial templates for methanol oxidation reaction (MOR) and hydrogen evolution reaction (HER). Regarding the synthesis of Au@PtIr NWs, Au NWs are firstly obtained through galvanic replacement with Te templates, followed by growth of alloy PtIr shells in subsequent seed-mediated growth. The as-synthesized core-shell Au@PtIr nanowires combine the advantage of one-dimensional (1D) dendritic feature that facilitate fast electron transport and provide more interfaces and interstices between catalytic active sites and electrolyte, with the synergistic interactions in alloy shells. Consequently, the as-prepared Au@PtIr NWs show good catalytic properties in MOR and HER in terms of higher activity, larger electrochemically active surface areas (ECSAs) and better anti-toxicity than commercial Pt/C.

Revisiting the evolution of non-radiative supernova remnants: a hydrodynamical-informed parametrization of the shock positions

ABSTRACT Understanding the evolution of a supernova remnant shell in time is fundamental. Such understanding is critical to build reliable models of the dynamics of the supernova remnant shell interaction with any pulsar wind nebula it might contain. Here, we perform a large study of the parameter space for the 1D spherically symmetric evolution of a supernova remnant, accompanying it by analytical analysis. Assuming, as is usual, an ejecta density profile with a power-law core and an envelope, and a uniform ambient medium, we provide a set of highly accurate approximations for the evolution of the main structural features of supernova remnants, such as the reverse and forward shocks and the contact discontinuity. We compare our results with previously adopted approximations, showing that existing simplified prescriptions can easily lead to large errors. In particular, in the context of pulsar wind nebulae modelling, an accurate description for the supernova remnant reverse shock is required. We also study in depth the self-similar solutions for the initial phase of evolution, when the reverse shock propagates through the envelope of the ejecta. Since these self-similar solutions are exact, but not fully analytical, we here provide highly accurate approximations as well.

Highly dispersed Ni nanoparticles encapsulated in hollow mesoporous silica spheres as an efficient catalyst for quinoline hydrogenation

With the aim of studying the effect of support structure and preparation method on the hydrogenation performance of Ni-based catalysts. Hollow mesoporous silica spheres (hw-mSiO2) containing tiny Ni nanoparticles highly dispersed on the inner surface ([email protected]2) were synthesized by using carbon sphere as template with four continuous procedures, containing Ni deposition, silica shell coating, calcination and reduction. As demonstrated by SEM and TEM, the hollow structure was successfully obtained after calcination and the active Ni species was highly dispersed inside the porous silica shell, which is much smaller than the Ni-based catalysts prepared by a conventional impregnation method using hw-mSiO2 (Ni/hw-mSiO2) or commercial SiO2 (Ni/mSiO2) as supports. TPR and H2-chemisorption results revealed the existence of strong metal-interaction and more hydrogenation sites in [email protected]2. Therefore, [email protected]2 catalyst achieved an excellent catalytic activity and stability in the selective hydrogenation of quinoline into 1–4-tetrahydroquinoline (py-THQ), due to the more dispersed Ni species, strong metal-support interaction and confinement effect of porous silica shell.

A chainmail effect of ultrathin N-doped carbon shell on Ni2P nanorod arrays for efficient hydrogen evolution reaction catalysis

Exploring innovation strategies has huge potential to significantly improving both activity and stability of current catalysts. Here, a chainmail design is proposed to enable the electronic interaction of ultrathin nitrogen-doped carbon shell with Ni2P nanorod core arrayed on nickel foam (Ni2P@NC/NF) for simultaneously promoting the activity and stability in both alkaline and neutral hydrogen evolution reaction (HER). The easy penetration of valence electrons from active Ni2P core to NC shell enables the obvious improvement of HER performance compared to pure Ni2P. In 1 M KOH and 1 M PBS solution, the resultant Ni2P@NC/NF requires the ultralow overpotentials of only 93 and 96 mV to drive the current density of 10 mA cm−2 with the Faradaic efficiency of 96% and 94%, respectively. Remarkably, such a chainmail design also reveals an obviously improved stability with almost negligible performance degradation under the current density of 20 mA cm−2 for 30 h. Theoretical calculations confirm that the nitrogen-doped carbon shell improves the durability of transition metal phosphides by increasing the dissolution resistance of Ni atoms. The proposed concept may create a new pathway for synchronizing high activity and robust stability in manipulating heterogeneous catalytic properties.

On the role of surface oxygen during nascent single-walled carbon nanotube cap spreading and tube nucleation on iron catalysts

Single-walled carbon nanotubes (SWCNTs) are commonly grown in oxygen-rich environments. The precursor used as input for the SWCNT synthesis reaction typically provides oxygen atoms either as a pure gas or as an oxygen-containing compound. Similarly, metal oxide substrates are used to support the catalysts or as reactor wall materials and can transfer oxygen atoms while in contact with the catalytic particles. It has been proposed and experimentally observed that the interaction of the metal catalyst with specific promoters (e.g., oxygen, sulfur, hydrogen) triggers significant changes in the SWCNT properties during spreading, nucleation and growth. However, very few studies address the carbon-catalyst surface interactions in rich oxygen environments. Here we show that an increased surface oxygen concentration in the neighborhood of a spreading nascent carbon shell reduces the strength of interaction of the carbon shell with the iron catalyst's surface and increases the probability of carbon nucleation and SWCNT lift-off. The evolution of the carbon-surface interaction during the spreading and nucleation phases suggests that closed pentagons at the rim are preferentially formed in oxidized iron surfaces, and they exhibit the strongest and most stable interaction with the iron surface.

Cisplatin uptake and release in pH sensitive zeolitic imidazole frameworks

Cancer remains hard to treat, partially due to the non-specificity of chemotherapeutics. Metal-organic frameworks (MOFs) are promising carriers for targeted chemotherapy, yet, to date, there have been few detailed studies to systematically enhance drug loading while maintaining controlled release. In this work, we investigate which molecular simulation methods best capture the experimental uptake and release of cisplatin from UiO-66 and UiO-66(NH2). We then screen a series of biocompatible, pH-sensitive zeolitic imidazolate frameworks (ZIFs) for their ability to retain cisplatin in healthy parts of the patient and release it in the vicinity of a tumor. Pure-component GCMC simulations show that the maximum cisplatin loading depends on the pore volume. To achieve this maximum loading in the presence of water, either the pore size needs to be large enough to occupy both cisplatin and its solvation shell or the MOF-cisplatin interaction must be more favorable than the cisplatin-shell interaction. Both solvated and non-solvated simulations show that cisplatin release rates can be controlled by either decreasing the pore limiting diameters or by manipulating framework-cisplatin interaction energies to create strong, dispersed adsorption sites. The latter method is preferable if cisplatin loading is performed from solution into a pre-synthesized framework as weak interaction energies and small pore window diameters will hinder cisplatin uptake. Here, ZIF-82 is most promising. If it is possible to load cisplatin during crystallization, ZIF-11 would outcompete the other MOFs screened as cisplatin cannot pass through its pore windows; therefore, release rates would be purely driven by the pH triggered framework degradation.

On the issue of determination of the mechanism of ultrasonic velocity change in the process of uniaxial deformation of the rod

The molecular acoustics method is one of the types of non-destructive testing of materials during the operation of machines and mechanisms. Assessment of the performance of this or that material for further operation is carried out on the basis of changes in the ultrasonic velocity passing through the volume of the material. In this case, this assessment is carried out on the basis of a comparison of experimental data with data on the change in the ultrasonic velocity (UV) in a rod made of the same material subjected to uniaxial deformation. Thus, this method correlates the value of the ultrasonic velocity in the material, after a certain operating time as part of a machine or mechanism, with one or another area of deformation of the rod. They try to explain the changes in the ultrasonic velocity on the basis of the displacement of defects or the rotation of mesoscopic volumes in the material. However, the authors describing in their works the process, use expressions “most likely”, “probably”, which indicates that their explanations are an assumption, and not a strictly established mechanism for changing the ultrasonic velocity. This work shows that in the process of deformation, together with a change of the ultrasonic velocity, both the natural frequency of atomic vibration and the volume of the primitive cell change. The author proposes to estimate the change in the ultrasonic velocity during deformation on the basis of changes in the geometric parameters of the primitive cell in which ultrasound is transmitted along the edges of the primitive cells through the interaction of electron shells of atoms.

To the question of the dependence of the change in the speed of ultrasound and the natural frequency of vibration of atoms in monatomic planes during a polymorphic transition in iron

Iron is one of the most used metals in industry and construction. Machines and mechanisms made of iron operate over a wide range of temperatures and voltages. Checking their performance during operation is carried out using non-destructive testing. One of the methods of non-destructive testing is the method of molecular acoustics, which links the internal structure and physical and mechanical characteristics with the values of the longitudinal and transverse ultrasound velocity. The change in the speed of sound upon deformation of the material is characterized by a change in the number of defects in the crystal lattice or by the rotation of mesoscopic volumes. However, a change in the speed of ultrasound also occurs during polymorphic transformation, which is associated with a change in the geometric dimensions of the cell of the crystal lattice and can be both under the influence of temperature and under pressure. Therefore, when analyzing a material by the method of molecular acoustics, it is necessary to understand what exactly happened in the material - a polymorphic transition or an accumulation of defects. This is possible only with an accurate determination of two parameters - the natural frequency of atomic vibration, which changes during the polymorphic transition, and a change in the ultrasonic wave velocity due to a change in the interatomic interaction of atomic shells. Therefore, the main goal of this work is to derive a theoretical equation relating the change in the natural vibration frequency of atoms during the polymorphic transition of iron from aFe to yFe, with a change in the specific area per atom in the atomic plane.

Linear Multiselenium Interactions in Dicationic Oligomers of 1,5-(Diselena)canes: Behavior of Semc σ(mc c-ne e) (6≤mc ≤16) Elucidated with QTAIM Dual Functional Analysis.

The intrinsic dynamic and static nature m c center‐n e electron interactions of the σ‐type σ(m cc‐n ee) were elucidated for the Se‐Se interactions in dicationic oligomers of Se(CH2CH2CH2)2Se (1 (Se, Se)) [n 2+ (Se, Se): n=1–8], especially for m c≥6, where n 2+ (Se, Se: n=1–8) are abbreviated by n 2+ (n=1–8), respectively. QTAIM dual functional analysis (QTAIM‐DFA) was applied to the interactions. Perturbed structures generated using coordinates derived from the compliance constants (Cii) were employed for QTAIM‐DFA. Each Se‐*‐Se in 1 2+ and 2 2+ has the nature of CT‐TBP (trigonal bipyramidal adduct formation through CT) and Cov‐w (weak covalent), respectively, which supply the starting points of the investigations. The asterisk emphasizes the existence of a bond critical point on the interaction. All Se‐*‐Se in 3 2+ are classified by the regular closed shell (r‐CS) interactions and characterized as CT‐MC (molecular complex formation through CT), which are denoted as r‐CS/CT‐MC, except for the central interaction, of which nature is r‐CS/CT‐TBP. Most interactions in 4 2+–8 2+ are r‐CS/t‐HBwc (typical‐HB with covalency) but some are pure‐CS/t‐HBnc (t‐HB with no covalency). The linear Se2n 2+ interactions in 2 2+–8 2+ seem close to those without any limitations, since the nature of Se‐*‐Se inside and outside of (CH2CH2CH2)2 are very similar with each other. The linear Se2n 2+ interactions in 3 2+–8 2+ are shown to be analyzed as σ(mcc‐nee: 6≤mc≤16), not by the accumulated σ(3c–4e).

Interaction and kinetic analysis of co-gasification of bituminous coal with walnut shell under CO2 atmosphere: Effect of inorganics and carbon structures

In this study, co-gasification behaviors and synergistic interaction of bituminous coal and walnut shell under CO2 atmosphere were investigated by using a thermogravimetric analyzer. The evolution of physicochemical properties of samples was characterized with an inductively coupled plasma emission spectrometer, an X-ray fluorescence spectrometer, and an X-ray diffractometer. The results indicated that the addition of walnut shell significantly enhanced the gasification reactivity of coal, and coal/biomass blend ratio of 7:3 showed an intense gasification. Moreover, a significant co-gasification interaction was observed in the char gasification stage and demonstrated that a high coal/biomass blend ratio induced the formation of amorphous carbons and further accelerated the co-gasification reaction. Meanwhile, the active inorganics were severely released as 30 wt% bituminous coal added to walnut shell, causing a deteriorative gasification reactivity. Furthermore, three kinetic models illustrated that the coal/biomass blend ratio of 7:3 required a minimum activation energy to initialize gasification. The findings in this work would be beneficial for revealing the co-gasification mechanism of biomass and coal, and provide a useful basis on their multi-scale applications.