Attraction Energy Research Articles

Golgotha in the novel "The Master and Margarita": semantic symbol suggestion

The study aims to perform a semantic-semiotic analysis of the symbol "Golgotha" in M. A. Bulgakov’s novel "The Master and Margarita" in the light of the theory of suggestion. The symbol "Golgotha" consists of a signifier, i. e. the perceptual image of Golgotha, and a signified, namely three biblical symbolic meanings: ‘head’ (Adam’s in the Bible), ‘punishment’, and ‘absolution’. By suggestion in a literary text, we will mean the energy of semantic attraction between the signifier and the signified of a symbol. This is the impact of the writer’s persuasion on the reader (E. V. Shelestyuk) which is feasible since some linguistic units are polysemantic and include semantic overtones in the lexical meaning within a micro- or macro-context (B. A. Larin, G. O. Vinokur). The main research method employed is the superimposition of suggestion in the literary text under consideration on the semantic-semiotic structure of the "Golgotha" symbol. The study identifies three symbolic models implemented in the text with the aid of linguistic units. The main semantic tension arises between the perceptual image of Bald Mountain and the bald (balding) characters of the novel, as well as those characters whose heads also experienced something. Such suggestion is based on the foregrounding of the inner form of the word Golgotha (‘a bald skull’) and implements the symbolic model ‘Golgotha → Head’. The signifier of this model is expressed not only by the toponym Bald Mountain, the words bald (Russian lysyy, lys), bald spot (Russian lysina), bald-headed (Russian oblysevshii), balding (Russian lyseyushchii), baldpate (Russian pleshivyi), thinning (Russian zhidkii), skull (Russian cherep), head (Russian golova), but also by the names of the novel characters, i. e. the bearers of this feature. The second and third suggestion lines implement the symbolic models ‘Golgotha → Punishment, death’ and ‘Golgotha → Absolution’. Many characters in the book are punished to a greater or lesser extent, and most of them are forgiven. The signified "punishment" is represented by a thematic group of words and phrases whose lexical meaning includes the seme of punishment or death. The Bald Mountain features are symbolically transferred to the rocky platform of Pilate’s eternal imprisonment, Stravinsky’s clinic, and Woland’s globe. The signified "forgiveness" is expressed by the words forgive (Russian prostit’), forgiven (Russian proshchennyi), and mercy (Russian miloserdie).

Regulation of Exciton Effects in Functionalized Conjugated Polymers by B-N Lewis Pairs for Visible-Light Photocatalysis.

Strong excitonic effects are common in organic conjugated polymer semiconductors, severely hindering the generation of free charge carriers for conducting photocatalysis. Therefore, exploring new channels to modulate exciton dissociation in polymers is far-reaching in facilitating photocatalysis. A series of B-N Lewis pair functionalized conjugated polymers have been developed to minimize exciton effects by modulating charge transfer pathways. Theoretical studies have shown that introducing B-N Lewis pairs can dramatically increase the distance of charge transfer (D index) and the amount of electron transfer and reduce the Coulomb attraction energy (EC), which contributes to breaking the equilibrium of the coexistence of excitons and charge carriers. Further experimental results show that the singlet excitons are efficiently dissociated into more free-charge carriers under photoexcitation to participate in surface reactions. The optimized polymer PyPBM shows an exponential increase in photocatalytic hydrogen and hydrogen peroxide production performance by visible light illumination.

Regulation of Exciton Effects in Functionalized Conjugated Polymers by B‐N Lewis Pairs for Visible‐Light Photocatalysis

Strong excitonic effects are common in organic conjugated polymer semiconductors, severely hindering the generation of free charge carriers for conducting photocatalysis. Therefore, exploring new channels to modulate exciton dissociation in polymers is far‐reaching in facilitating photocatalysis. A series of B‐N Lewis pair functionalized conjugated polymers have been developed to minimize exciton effects by modulating charge transfer pathways. Theoretical studies have shown that introducing B‐N Lewis pairs can dramatically increase the distance of charge transfer (D index) and the amount of electron transfer and reduce the Coulomb attraction energy (EC), which contributes to breaking the equilibrium of the coexistence of excitons and charge carriers. Further experimental results show that the singlet excitons are efficiently dissociated into more free‐charge carriers under photoexcitation to participate in surface reactions. The optimized polymer PyPBM shows an exponential increase in photocatalytic hydrogen and hydrogen peroxide production performance by visible light illumination.

(Digital Presentation) The Intermediate Electron Bond. Half-Reactions and the Electronic Structure of Atoms

The transfer of electrons ne from the intermediate state (Ox1 ← ne → Ox2) is associated with formation of a chemical bond with one Ox-form. Consequently, chemical bonds of electrons with Ox - forms should be formed Ox + ne + H2O→ Red or broken Red + H2O → Ox + ne in half-reactions. Then, there should be concluded some electronic state and bond without a specific chemical component. This electronic bond was determined as a definite coulomb bond, intermediate from metallic to non-metallic specific bonds. Ionization potential of intermediately bound electrons is determined I interm. = 5.19 eV [1-4].The chemical energy released in half-reactions-interactions is spent at once on separation of formed oppositely charged electrons and ions, polarization of water molecules of formed intermediate complexes. External potential differences appear between charged particles (double layers). Electrons and ions acquire electrochemical potentials, and electrochemical equilibriums are established.Exchange of formed electrons with electrons of electrodes stabilizes half-reactions. At that, a contact potential drop (not associated with interaction) appears in the electrode surface. However, only potential drops in double layers need to be taken into account. The rates of half-reactions-interactions change with changes in potential drops in double layers during electrical polarization.An important determination of ionization energy I interm. = 5.19 eV based on the found linear relationships between the first ionization potentials I of elements (related to the main groups) and their reversal covalent atomic radii 1/ r atom (Fig. 1). The linear relations cross when I interm. = 5.19 eV at 1/ r atom = 0.35 Ằ-1 ( r atom = 2.79 Ằ). It is concluded, that a specific electron bond formation with wave overlap begins with r atom = 2.79 Ằ at I interm. = 5.19 eV. Taking r interm. = 2.79 Ằ, ionization potential I interm. was calculated as coulomb energy of attraction between electron and polarized positive charge on Ox - form [2 - 4] I interm. =- e 2/ r interm. = - (4.8.10-10 e.s.u.)2 / 1.6.10-12 erg/eV . r interm. .10-8 cm == - 14.4 . 10-8eV.cm/2.79.10-8cm = - 5.19 eV (1)According to linear relations (Fig.1), for similar elements, the first ionization potentials I are equal I = 5.19 eV + Δ I (2)when energies of formation of specific electronic bonds Δ I are changed by quanta. The quantum linear oscillator model is applied Δ I = (Δ n + ½) h ν o (3)where h is Plank constant, ν o is the natural frequency of electron - wave, Δ n are numbers of quantum jumps, Δ I = ½ hν o is the point zero energy [4,5].It is concluded, that quantum jumpsΔ n = 8 - n = 1, 2, 3... should be counted from the orbital n = 8 on which electron localization and specific bonding is absent (8th period is absent in the Periodic System). However, the coulomb non-specific electronic bonding ( I interm. = 5.19 eV) must be preserved (Figh.1). Indeed, the first ionization potentials of elements of the 7th period are ~ 5 eV (5.17 eV for Ac).Therefore, Δ n = 1, Δ n = 2, Δ n = 3 ... correspond to one, two, three electron jumps necessary to reach the localization orbital related to the 7th, 6th, 5th .... (and so on) periods. First, using these Δ n , close natural frequencies ν o of electron waves were calculated for similar atoms as ν o = I - 5.19 eV / (Δ n + ½) h (4)For example, calculated ν o are for I (0.364.1015 s-1), Br (0.358.1015 s-1), Cl (0.344.1015 s-1), F (0.347 .1015 s-1).Using even the average natural frequency (0.35.1015 s-1), the first ionization potentials I (close to reference) were then calculated as the sums (Eqn.2). I = 5.19 eV + Δ I = 5.19 eV + (Δ n + ½) hν o (5)for most of elements. For example, for elements of the 7th main groups: I 10.3 eV (10.4 eV), Br 11.75 eV (11.8 eV), Cl 13.1 eV (13.0 eV), F 17.5 eV (17.4 eV). Emission wavelengths are also determined [4].Therefore, the quantum-mechanical oscillator model can be applied to electron localization in atoms and to formation and breaking of specific chemical electron bonds with Ox - forms in half-reactions. In both cases, electron - waves pass to (or from) the intermediate state I interm. = 5.19 eV corresponding to the absence of specific bond formation. References A.I Chernomorskii, Russian Journal of Physical Chemistry, 55(2)1981.A.I. Chernomorskii, Thermodynamics of Electrodes (FAN,Tashkent,1993);A.I Chernomorskii, Journal of The Electrochemical Society, 2021, 168, 116514A.I Chernomorskii, The intermediate electron bond and half-reactions (Scientific Resources, N-Y) (1999).P. Atkins, Julio de Paula, Physical Chemistry (W.H. Freeman and company,2006). Figure 1

Theoretical and Experimental Study on the Preparation of High-Viscosity Magnetic Nanofluid by Combined Surfactants.

In this study, the mechanism by which combined surfactants affect the dispersion stability of magnetic nanofluids (MNFs) was improved. Two stable lubricating oil-based magnetic nanofluids with high viscosity and one with low viscosity were prepared by chemical coprecipitation. Erucic acid and octanoic acid were used as the combined surfactants to modify the Fe3O4 nanoparticles (MNPs). The size and morphology of the particles were observed using TEM. The rheological properties were tested with a rotational rheometer. The magnetization of the lubricating oil-based magnetic nanofluids was characterized by VSM. The results indicated that the prepared magnetic nanofluids had high viscosity, high magnetism, and good stability. This study provided ideas for the preparation of a high-viscosity magnetic nanofluid. By using combined surfactants, sufficient steric repulsion energy can be provided to counteract the attraction energy of sterically protected nanoparticles, thus achieving a balance of the dispersion stability of MNF.

Photoionization treatment of encompassed plasma-implanted exotic atoms

This work chews over exotic systems embedded in a non-ideal classical plasma (NICP) under impenetrable spherical confinement, including μH\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\mu \\hbox {H}$$\\end{document}, (μHe)+\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$(\\mu \\hbox {He})^{+}$$\\end{document}, and (μLi)++\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$(\\mu \\hbox {Li})^{++}$$\\end{document} systems within a nonrelativistic formalism. The photoionization processes of exotic atomic systems are thoroughly analyzed for different values of the NICP’s plasma screening parameter, hence plasma temperature and density, and the radius of spherical confinement. In each case, the energy levels of exotic systems are shown and interpreted in terms of their characteristics. The heavy nature of the muon significantly influences the entire process. Additionally, observable outcomes of different attraction effects originating from the nucleus in muonic systems on both the spectrum and photoionization are identified. The short lifetimes of relevant exotic systems due to the muon and the high bound state energies resulting from the strong attraction energy of the muon significantly inconvenience the photoionization process. However, these disadvantages can be overcome thanks to NICP and spherical confinement, thereby facilitating experimental applications. Important findings regarding these facilitation processes are presented in the present work.Graphical abstract

Interaction between hydroxymethanesulfonic acid and several organic compounds and its atmospheric significance

The interactions of the micro-mechanism of hydroxymethanesulfonic acid (HMSA) with the typical small organic molecule in atmospheric (X = methanol, formaldehyde, formic acid, methyl formate, dimethyl ether, acetone) has been investigated by density functional theory (DFT), quantum theory of atoms in molecules (QTAIM), Generalized Kohn-Sham Enery Decomposition Analysis (GKS−EDA) and the atmospheric clusters dynamic code (ACDC). The results of DFT show that the stable six− to eight−membered ring structures are easily formed in HMSA−X clusters. According to the topological analysis results of the AIM theory and the IRI method, a strong hydrogen bonding interaction is present in the complex. GKS−EDA results show that electrostatic energy is the main contributor to the interaction energy as it accounts for 51 %–55 % of the total attraction energy. The evaporation rates of HMSA−HMSA and HMSA−HCOOH clusters were much lower than those of the other HMSA complexes. In addition, the Gibbs energy of formation (ΔG) of HMSA−X dimers is investigated under atmosphere temperature T = 217–298 K and p = 0.19–1.0 atm, the ΔG decreased with decreasing of the atmosphere temperature and increased with the decrease of atmospheric pressure, indicating that the low temperature and high pressure may significantly facilitate to the formation of dimers.

Purification of graphite from spent carbon cathodes through the reduction of the mechanical entrainment of cryolite using polyaluminium chloride as a flocculant

Spent carbon cathodes (SCCs) generated during electrolytic aluminum production pose significant environmental hazards. To optimize resource utilization, flotation is used as an early process for the clean recovery of valuable graphite from waste cathodes. However, the mechanical entrainment in flotation restricts the further improvement of product purity, resulting in an increase in waste gas and wastewater discharge in the subsequent purification process. In this study, to increase the fixed carbon content of flotation products, flocculant was first applied to the flotation separation of SCCs, and polyaluminum chloride (PAC) was used to flocculate cryolite with high impurity content to reduce mechanical entrainment in the flotation process. Zeta potential measurements, particle size analysis, optical microscopy, and scanning electron microscopy confirmed the agglomeration of cryolite under the action of PAC. Additionally, the DLVO (Derjaguin, Landau, Verwey, and Overbeek) theory was used to estimate the interaction energy to further explain the mechanism underlying cryolite agglomeration. Interaction energy calculation revealed that the attraction energy between particles was dominant at the PAC concentration of 2000 mg/L. Flotation experiments indicated that under a constant pulp pH of 7.8, the absence of sodium silicate, and a stirring speed of 1200 rpm, mechanical entrainment decreased from 91.53 ± 1.53 g/L to 69.80 ± 1.90 g/L, and the carbon grade of the product increased from 83.07 ± 0.28% to 88.94 ± 0.30%. Overall, the proposed purification method provides a new approach for the efficient recovery of graphite in waste cathodes, which is of great significance for the sustainable development of graphite resources.

The effects of NaCl addition on the particle-bubble interactions of galena in the presence of xanthate

This work investigated the effects of NaCl addition on galena flotation in the presence of xanthate. The micro-flotation experiments were performed using NaCl solutions which also included xanthate, at pH 9 (±0.1). Our results indicated that galena recovery improved for higher NaCl as well as higher xanthate concentrations.A pH-dependent chemisorption model for the galena surface, with the addition of xanthate adsorption was calibrated using measured zeta potential values. We propose that xanthate adsorption on galena can take place via two separate mechanisms. The first mechanism involves direct xanthate chemisorption to specific surface sites. The second mechanism involves lead/xanthate complexes formed in the bulk solution. These lead/xanthate complexes attach on the galena surface as hydrophobic lead xanthate salts.The galena-air bubble interactions are repulsive in 1 mM NaCl, with or without xanthate, consistent with the lower galena recovery measured experimentally. An increase to 100 mM NaCl, irrespective of the xanthate addition, resulted in attractive galena-air bubble total interaction energies. The agreement with the experimental results shows the effectiveness of the charge regulated model for estimating the galena and air bubble behaviours during flotation in NaCl solutions.

Fouling behavior of protein in mixed solvent systems: A combined experimental and simulation study

Membrane fouling in organic solvent environments remains poorly explored despite its significance in chemical and pharmaceutical industries. This study uses molecular dynamics (MD) simulations and experiments to explore lysozyme fouling in water, as well as four organic solvent environments, namely, 30 % v/v and 50 % v/v isopropyl alcohol (IPA), and 30 % v/v and 50 % v/v dimethyl sulfoxide (DMSO). Experimentally, flux declines were least with IPA and worst with DMSO. Biased simulations indicate the worst fouling in DMSO is tied to the most attractive lysozyme-membrane energy in the presence of DMSO. However, the relative attractive energies for IPA and water do not agree with the relative flux declines, indicating other factors are more influential when the interaction energies are similar. To understand the gentler flux decline for IPA despite the more attractive lysozyme-membrane energy, radial distribution functions (RDFs) were obtained from unbiased simulations. Analyses of the water and solvent films around both the membrane and the lysozyme molecule reveal that the denser water film around both entities induced by the presence of IPA serves as a barrier for fouling and thus leads to less flux decline. The results underscore the complexity of fouling in organic solvent systems, cautioning against direct use of the understanding based on aqueous systems.

Effects of granule disintegration and sludge re-aggregation on fouling behaviors and bio-cake formation in aerobic granular sludge membrane bioreactor (AGMBR)

The contribution of granules to membrane fouling alleviation in aerobic granular sludge-membrane bioreactor (AGMBR) has been increasingly investigated, yet the inoculated granules in MBR are more unstable than those in conventional AGS system and thus in-depth insight into the effects of the mutual transformation between granules and flocs on membrane fouling as well as corresponding bio-cake formation is necessary. Herein, we found that the disintegration of granules was accompanied by the release of soluble microbial products (SMP) and the increase of microbial diversity. The re-granulation phase occurred when granules gradually re-dominated the sludge system with the growth of biomass and the massive secretion of extracellular polymeric substances (EPS), corresponding to the declined microbial diversity and stable pollutants removal (COD: 93.45–98 %, TN: 21.06–36.86 %). Compared with the granule disintegration phase, less flocs deposition and fewer contents of SMP containing high molecular weight (>100 kDa) compounds in bio-cakes in the re-granulation phase resulted in the longer filtration period, as evidenced by lower attractive interaction energies between sludge foulants and membranes according to extended Derjaguin-Landau-Verwey-Overbeek (XDLVO) theory. Microbial community analysis demonstrated higher relative abundance of filamentous bacteria (Thiothrix) and lower relative abundance of denitrifiers (e.g, Hydrogenophag, Trichococcus, Arenimonas, Acinetobacter) in bio-cakes in the re-granulation phase. Besides, the genera Thiothrix, norank_f__env.OPS_17 and Aeromonas may be responsible for the organic foulants accumulation on membrane surface. More importantly, stronger positive correlations among microbial populations between bio-cake and suspended sludge in the re-granulation phase indicated the lower propensity of membrane fouling. The systematic insights into the effects of granules disintegration and sludge re-aggregation on fouling layer may have important implications for the future development of membrane fouling control in AGMBR system.

Design and analysis of a galloping-based piezoelectric energy harvester with coupled magnetism

Wind-induced vibration energy harvesters have attracted increasing attention due to their unique dynamic characteristics and excellent energy harvesting performance. In this study, two types of magnetic energy harvesters, namely the magnetic attraction energy harvester (A-GEH) and the coupled magnetic attraction and repulsion energy harvester (A&R-GEH), were designed and their electromechanical coupling analysis models were established. The results showed that the magnetically coupled energy harvesters can adjust the operating wind speed range and increase the energy harvesting capability by varying the placement of the magnetic poles and the magnetic moment. Furthermore, the established analysis model accurately predicted the results of the wind tunnel experiments. The output power of the energy harvesters was evaluated by illuminating LED bulbs, demonstrating the potential for self-powering small wireless sensors. Under an experimental wind speed of 5.1 m s−1 and a vertical distance Δy = 12 mm between the magnets, the A-GEH and A&R-GEH showed an increase in output power of 356.854% and 365.488%, respectively, compared to a general energy harvester without magnetism. In conclusion, this study provides a framework for the analysis and design of magnetic-coupled wind-induced vibration energy harvesters.

Ultrahigh sensitivity and extremely low limit of detection of picric acid with ionic-liquid modified poly(diphenylacetylene)

An ionic liquid-modified polydiphenylacetylene derivative achieves ultra-high sensitivity (Ksv > 105) and selectivity for picric acid detection, driven by electrostatic attraction, charge transfer, and fluorescence resonant energy transfer.

Theoretical prediction of donor-acceptor type novel complexes with strong noble gas-boron covalent bond.

The experimental identification of NgBeO molecules, followed by the recent theoretical exploration of super-strong NgBO+ (Ng = He-Rn) ions motivated us to investigate the stability of iso-electronic NgBNH+ (Ng = He-Rn) ions using various ab initio-based quantum chemical methods. The hydrogen-like chemical behavior of gold in small clusters and molecules also inspired us to study the nature of the bonding interactions in NgBNAu+ ions compared to that in NgBNH+ ions. The calculated Ng-B bond lengths in the predicted ions have been found to be much lower than the corresponding covalent limits, indicating a covalent Ng-B interaction in both the NgBNH+ and NgBNAu+ ions. In addition, the Ng-B bond dissociation energies are found to be in the range of 136.7-422.8 kJ mol-1 for NgBNH+ and 77.4-319.1 kJ mol-1 for NgBNAu+, implying the stable nature of the predicted ions. Interestingly, the Ng-B bond length (except for Ne) is the lowest reported to date together with the highest He-B and Ne-B binding energies considering all the neutral and cationic complexes containing Ng-B bonding motifs. Moreover, the natural bonding orbital (NBO) and electron density-based atoms-in-molecule (AIM) analysis reveal the covalent nature of the Ng-B bond in the predicted ions. Furthermore, the energy decomposition analysis together with the natural bond orbital in the chemical valence (EDA-NOCV) studies indicate that the orbital interaction energy is the main contributor to the total attraction energy in the Ng-B bonds. All the calculated results indicate the hydrogen-like chemical behavior of gold in the predicted NgBNM+ ions, showing further evidence of the concept of "gold-hydrogen analogy". Also, for comparison, the corresponding Cu and Ag analogs are investigated. All the computed results together with the experimental identification of the NgMX (Ng = Ar-Xe; M = Cu, Ag, Au; X = F, Cl), ArOH+, and NgBeO (Ng = Ar-Xe) systems clearly indicate that it may be possible to prepare and characterize the predicted NgBNM+ ions experimentally using suitable technique(s).

R-8 Dispersion Interaction: Derivation and Application to the Effective Fragment Potential Method.

The anisotropic and isotropic R-8 dispersion contributions (disp8) are derived and implemented within the framework of the effective fragment potential (EFP) method formulated with imaginary frequency-dependent Cartesian polarizability tensors distributed at the centroids of the localized molecular orbitals (LMOs). Two forms of damping functions, intermolecular overlap-based and Tang-Toennies, are extended for disp8. To obtain LMO polarizability tensors centered at LMO centroids, an origin-shifting transformation is derived and implemented for the dipole-octopole polarizability tensor and the quadrupole-quadrupole polarizability tensor. The analytic gradient is derived and implemented for the isotropic disp8 contribution. Relative to the previously implemented empirical EFP disp8 energy, the isotropic disp8 component of the interaction energy improves the overall agreement of the EFP dispersion energies with the symmetry-adapted perturbation theory (SAPT) benchmarks, reducing the mean absolute errors (MAEs) and mean absolute percentage errors for most of the databases examined in this work. While the anisotropic disp8 can further enhance the accuracy of the EFP dispersion energy and yield smaller MAEs, significantly overbound dispersion energies are predicted by the anisotropic disp8 when the maximum element in the intermolecular overlap matrix is greater than 0.1, possibly due to the breakdown of the approximations made in the EFP dispersion derivation at a short range. For potential energy scan databases, the newly developed EFP dispersion model with isotropic disp8 yields the overall correct curvature and good agreement with SAPT benchmarks around equilibrium and longer but overestimates the dispersion interactions at a short range. While the overlap-based dispersion-damping functions produce better MAEs than Tang-Toennies damping functions, further improvement is needed to better screen the large attractive dispersion energies at a short range (overlap >0.1).

Study of the precipitation trend of asphaltenes and waxes in crude oil using computational chemistry and statistical thermodynamics methods

Asphaltenes aggregation and waxes in petroleum were simulated considering five molecular structures containing functional groups: asphaltenes, resins, and non-polar hydrocarbons in a heavy oil crude. The properties of molecules were calculated using the density functional theory. The van der Waals constants associated with the pairwise interactions and the Hamaker constants for the dispersed phase (formed by asphaltenes and waxes) and the dispersion medium (created by non-polar hydrocarbons) were estimated. Sparse pass size as a function of its composition is calculated using Qyle groups and the Young–Laplace equation. We also assessed the potential colloidal pair corresponding to the interactions between the asphaltene and resin aggregates for different dispersion media, the attractive energies between the asphaltene molecules (−60 10–20 J ≈ ) are more than twice as high as the attractive energies concerning the rest of the molecules present ( × -30–10] 10–20 ≈ × J). It is predicted that attraction energy between the aggregates decreases with the increase of the presence of resin in the dispersed phase, This is explained by the fact that the increase in the concentration n of resin can lead to a decrease in the relative size d of the aggregates by up to 90 % (for n = 0.1, d = 0.1 and for n = 0.9, d = 0.1). This decrease in aggregate size is manifested in a theoretically calculated effective viscosity reduction of up to 50 %.

Exploring the influence of relative attractiveness in green spaces on urban movements: A potential to kinetic energy framework

Urban green spaces are increasingly recognized for their positive impact on well-being, quality of life, and public health. Researchers have explored how green space characteristics, such as size, theme, and convenience, influence urban movement. However, an important aspect that has received limited attention is the relative attractiveness of green spaces. When residents have access to similar green spaces nearby, their inclination to visit more distant ones decreases. This leads to the central research question: How does the relative attractiveness of urban green spaces affect urban movements? The existing literature lacks a comprehensive theory to address this question. To bridge this gap, this paper introduces the Potential to Kinetic Energy (PKE) framework, inspired by principles from physics. In this framework, potential energy represents the relative attractiveness of green spaces between the travel origin and destination, while kinetic energy signifies the urban movement resulting from the this attractiveness. To demonstrate the PKE framework's applicability, this paper analyzes green space data and smart card subway ridership records from Beijing. The results show that a unit increase in size, cultural, attraction, proximity, and location potential energy is associated with a 0.22%, 0.27%, 0.14%, 0.19%, and 0.02% increase in urban movement. The findings provide compelling evidence for the significant role of relative attractiveness in shaping urban movements and offer valuable insights for urban planning and policy development. The proposal of the PKE framework encourages interdisciplinary discussions among urban planners, environmental scientists, and transportation experts, fostering collaborative efforts to enhance the sustainability of cities.

The effect of graphene oxide nanosheet size and initial temperature on the mechanical and thermal properties of epoxy/graphene oxide structure using molecular dynamics simulation

This study investigated the effect of graphene oxide nanosheet (GON) size, and initial temperature (IT) on the mechanical properties (MP), and thermal properties (TP) of epoxy/GO structure using the molecular dynamics simulation (MDS). The stress-strain curve, Young's modulus (YM), the atomic order parameter (AOP), and the thermal expansion coefficient (length changes) of simulated structures were studied. The results show that increasing GO length improved the simulated structure's MP. As the GO length increased to 20 Å, YM increased from 2.96 to 4.04 GPa. Furthermore, by changing the length of simulated GONs, the amount of van der Waals force applied from each plate to the atoms present in the atomic matrix changes; so, as the size of GONs increased, AOP in the structures increased. Increasing the size of simulated GONs reduced the expansion of structure. This behavior showed higher thermal resistance, and consequently, atomic stability in the samples as the nanosheets became larger. In general, increasing IT led to increasing the atomic fluctuations. Consequently, the attraction energy among the atoms decreased by increasing the atomic oscillations. Therefore, increasing the IT to 350 K led to a decrease in the YM of samples. Therefore, the MP of samples was reduced by increasing IT. Moreover, increasing IT decreased the amount of AOP in the samples. Finally, increasing IT increased the oscillation amplitude, and the distance of atoms from each other, which caused the expansion in the structure under study.

Three-Dimensional Noncovalent Interaction Network within [NpO2Cl4]2- Coordination Compounds: Influence on Thermochemical and Vibrational Properties.

Noncovalent interactions (NCIs) can influence the stability and chemical properties of pentavalent and hexavalent actinyl (AnO2+/2+) compounds. In this work, the impact of NCIs (actinyl-hydrogen and actinyl-cation interactions) on the enthalpy of formation (ΔHf) and vibrational features was evaluated using Np(VI) tetrachloro compounds as the model system. We calculated the ΔHf values of these solid-state compounds through density functional theory+ thermodynamics (DFT+ T) and validated the results against experimental ΔHf values obtained through isothermal acid calorimetry. Three structural descriptors were evaluated to develop predictors for ΔHf, finding a strong link between ΔHf and hydrogen bond energy (EHtotal) for neptunyl-hydrogen interactions and total electrostatic attraction energy (Eelectrostatictotal) for neptunyl-cation interactions. Finally, we used Raman spectroscopy together with bond order analysis to probe Np=O bond perturbation due to NCIs. Our results showed a strong correlation between the degree of NCIs by axial oxygen and red-shifting of Np=O symmetrical stretch (ν1) wavenumbers and quantitatively demonstrated that NCIs can weaken the Np=O bond. These properties were then compared to those of related U(VI) and Np(V) phases to evaluate the effects of subtle differences in the NCIs and overall properties. In general, the outcomes of our study demonstrated the role of NCIs in stabilizing actinyl solid materials, which consequently governs their thermochemical behaviors and vibrational signatures.

Segregation and domain formation in non-local multi-species aggregation equations

A system of aggregation equations describing nonlocal interaction of two species is studied. When interspecies repulsive forces dominate intra-species repulsion, phase segregation may occur. This leads to the formation of distinct phase domains, separated by moving interfaces.The one dimensional interface problem is formulated variationally, and conditions for existence and nonexistence are established. The singular limit of large and short-ranged repulsion in two dimensions is then considered, leading to a two-phase free boundary problem describing the evolution of phase interfaces. Long term dynamics are investigated computationally, demonstrating coarsening phenomenon quantitatively different from classical models of phase separation. Finally, the interplay between long-range interspecies attraction and interfacial energy is illustrated, leading to pattern formation.