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The paper aims to apply the trigintaduonion spaces to explore the physical properties of four interactions simultaneously, including the electromagnetic fields, gravitational fields, weak nuclear fields, and strong nuclear fields. J. C. Maxwell first applied the algebra of quaternions to study the physical properties of electromagnetic fields. It inspired some subsequent scholars to introduce the quaternions, octonions, sedenions, and trigintaduonions to research the electromagnetic fields, gravitational fields, weak nuclear fields, strong nuclear fields, quantum mechanics, gauge fields, and curved spaces and so forth. The algebra of trigintaduonions is able to discuss the physical quantities of four interactions, including the field potential, field strength, field source, linear momentum, angular momentum, torque, and force. In the field theories described with the algebra of trigintaduonions, the weak nuclear field is composed of three types of fundamental fields. These three fundamental fields, related to weak nuclear fields, can describe the physical properties of weak nuclear fields collectively. This is consistent with the conclusion of the electroweak theory. Meanwhile the strong nuclear field consists of three types of fundamental fields. These three fundamental fields relevant to strong nuclear fields may investigate the physical properties of strong nuclear fields mutually. It is coincident with the deduction of quark theory. According to the properties of trigintaduonions, one can deduce the Yang‐Mills equation related to the gauge fields. It means that the electromagnetic field occupies a quaternion space. The gravitational field owns one different quaternion space. The weak nuclear fields occupy three mutually independent quaternion spaces. The properties of weak nuclear fields are different from those of electromagnetic fields or gravitational fields. According to the multiplication table of trigintaduonion spaces, the strong nuclear fields own three conjugate quaternion spaces independent of each other. These explorations further deepen the understanding of the physical properties of weak and strong nuclear fields. [ABSTRACT FROM AUTHOR]

In the title compound, C24H21NO3S, the cyclopentene ring adopts an envelope conformation. In the crystal, molecules are linked by C—H...π interactions, forming ribbons along the a axis. Intermolecular C—H...O hydrogen bonds connect these ribbons to each other, forming layers parallel to the (0\overline{1}1) plane. The molecular packing is strengthened by van der Waals interactions between the layers. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H 46.0%, C...H/H...C 21.1%, O...H/H...O 20.6% and S...H/H...S 9.0%.

Solid electrolyte interphase (SEI) plays a crucial role in a battery. This study leverages the assistance of weak interactions to construct a uniform and elastic SEI for potassium batteries. The caffeic acid phenethyl ester (CAPE) is introduced into the electrolyte, and the weak interactions between CAPE and anodes enable CAPE to contact electrons preferentially during cycling. The unsaturated carbon═carbon double bonds in CAPE molecules receive electrons and undergo polymerization reactions on the anode surface, forming a uniform and elastic SEI. Such SEI exhibits good uniformity and excellent mechanical elasticity, enabling the SEI to adapt well to the huge volume changes of the anode to maintain structural stability during cycling. As a result, the graphite anode exhibits over 1500 stable cycles at a current density of 100 mA g−1. The potassium metal full battery based on a Prussian blue (PB) cathode cycles over 5700 times at a current density of 1000 mA g−1. In addition, the pouch potassium‐ion full battery based on a graphite anode and a PB cathode also shows excellent electrochemical performance, which operates stably for over 600 cycles without significant attenuation in capacity at a current density of 200 mA g−1, showing potential practical value. [ABSTRACT FROM AUTHOR]

In this work, a new organic charge-transfer compound, namely 1-benzyl 2-aminopyridinium picrate [Bz-2-NH2Py][PIC] (1), is prepared and characterized by single crystal X-ray diffraction (SC-XRD), powder X-ray diffraction (PXRD), FTIR, 1H NMR and Raman spectroscopy. The title compound crystallizes in the monoclinic system with space group P2(1)/c and contains one [Bz-2-NH2Py]+ cation and one [PIC]– anion. The cations are stacked into a columnar structure through C–H⋯π interactions, and the N–H⋯O and C–H⋯O hydrogen bonds between the anions and cations stabilize the crystal stacking of [Bz-2-NH2Py][PIC] (1). The frontier molecular orbitals HOMO and LUMO are computed by the DFT approach (using the B3LYP/6-31G (d,p) basis set) to understand the chemical reactivity and kinetic stability of the title compound. The geometrical parameters obtained from the XRD experiment are in good agreement with the simulated values from the single crystal structure. In addition, the organic material shows two main emission peaks at about 390 nm and 469 nm upon 241 nm excitation in the solid state at room temperature. The Hirshfeld surface analysis is performed to quantify the contributions of different intermolecular interactions. [ABSTRACT FROM AUTHOR]

Hydrocortisone (termed as HC) is corticosteroid currently used to treat COVID-19. In this work, the density functional theory (DFT) was performed to investigate the ground state intermolecular behavior of HC with two universal acceptors: 7,7,8,8-tetracyanoquinodimethane (termed as TCNQ) and fluoranil (termed as TFQ). The intermolecular interaction model complexes HC-TCNQ and HC-TFQ were discussed theoretically. The visual analysis of weak interactions and infrared (IR) vibrational spectra were investigated to provide the direct information. We demonstrate that the interaction between the investigated HC with TCNQ acceptor is much stronger than the interaction with TFQ acceptor. Hopefully, obtaining additional insight into the chemical and physical properties of pharmacologically effective drugs used to combat COVID-19 will help physicians and researchers to improve current treatments and vaccines. [ABSTRACT FROM AUTHOR]

In the title compound, C24H21NO3S, the cyclopentene ring adopts an envelope conformation. In the crystal, molecules are linked by C--H...π interactions, forming ribbons along the a axis. Intermolecular C--H...O hydrogen bonds connect these ribbons to each other, forming layers parallel to the (011) plane. The molecular packing is strengthened by van der Waals interactions between the layers. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H 46.0%, C...H/H...C 21.1%, O...H/H...O 20.6% and S...H/H...S 9.0%. [ABSTRACT FROM AUTHOR]

Context: The reaction between Na and HF is a typical harpooning reaction which is of great interest due to its significance in understanding the elementary chemical reaction kinetics. This work aims to investigate the detailed reaction mechanisms of sodium with hydrogen fluoride and the adsorption of HF on the resultant NaF as well as the (NaF)4 tetramer. The results suggest that the reaction between Na and HF leads to the formation of sodium fluoride salt NaF and hydrogen gas. Na interacts with HF to form a complex HF···Na, and then the approaching of F atom of HF to Na results in a transition state H···F···Na. Accompanied by the broken of H-F bond, the bond forms between F and Na atoms as NaF, then the product NaF is yielded due to the removal of H atom. The resultant NaF can further form (NaF)4 tetramer. The interaction of NaF with HF leads to the complex NaF···HF; the form I as well as II of (NaF)4 can interact with HF to produce two complexes (i.e., (NaF)4(I-1)···HF, (NaF)4(I-2)···HF, (NaF)4(II-1)···HF and (NaF)4(II-2)···HF), but the form III of (NaF)4 can interact with HF to produce only one complex (NaF)4(III)···HF. These complexes were explored in terms of noncovalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses. NCI analyses confirm the existences of attractive interactions in the complexes HF···Na, NaF···HF, (NaF)4(I-1)···HF, (NaF)4(I-2)···HF, (NaF)4(II-1)···HF and (NaF)4(II-2)···HF, and (NaF)4(III)···HF. QTAIM analyses suggest that the F···Na interaction forms in the HF···Na complex while the F···H hydrogen bonds form in NaF···HF, (NaF)4(I-1)···HF, (NaF)4(I-2)···HF, (NaF)4(II-1)···HF and (NaF)4(II-2)···HF, and (NaF)4(III)···HF complexes. Natural bond orbital (NBO) analyses were also applied to analyze the intermolecular donor-acceptor orbital interactions in these complexes. These results would provide valuable insight into the chemical reaction of Na and HF and the adsorption interaction between sodium fluoride salt and HF. Methods: The calculations were carried out at the M06-L/6-311++G(2d,2p) level of theory which were performed using the Gaussian16 program. Intrinsic reaction coordinate (IRC) calculations were carried out at the same level of theory to confirm that the obtained transition state was true. The molecular surface electrostatic potential (MSEP) was employed to understand how the complex forms. Quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) analysis was used to know the topology parameters at bond critical points (BCPs) and intermolecular interactions in the complex and intermediate. The topology parameters and the BCP plots were obtained by the Multiwfn software. [ABSTRACT FROM AUTHOR]

The search for good nonlinear optical (NLO) materials is of utmost importance in laser technology and optical information science, making it a popular research topic in materials science. It is reported that the introduction of alkali metal Li can enhance the NLO properties of nanocarbon materials. Here, metal Al, which exhibits similar electron transfer characteristics to Li, was used for the first time to enhance the NLO properties of nanocarbon cluster C60, which possesses a large delocalized π structure and the highest yield in the fullerene family. Density functional theory calculations in combination with Boltzmann distribution showed that the most thermodynamically stable Al@Ih(1812)‐C60 exhibited good second‐order NLO properties, which originated from the noncentrosymmetry geometry and one extra delocalized electron on Ih(1812)‐C60 from the 3p shell of inner Al. Density of state analysis indicated that the molecular orbitals of Al@Ih(1812)‐C60 were primarily formed by Ih(1812)‐C60 with minimal Al participation, and the presence of Al always resulted in an antibonding orbital effect. Bond critical point and electron localization function analyses indicated almost no covalent interaction between Al and Ih(1812)‐C60. Exohedral functionalization was employed to further stabilize Al@Ih(1812)‐C60 with radical character, and the infrared spectrum was also analyzed in detail. This study has promising implications for expanding the potential applications of fullerenes in optical devices. [ABSTRACT FROM AUTHOR]

We used the molecular dynamics method to simulate the behavior of potassium perfluorohexanesulfonate (KPFOS) in water/gas system. The results indicate that PFOS− can spontaneously migrate to the water/gas interface and form a layered structure with hydrophobic tail chains facing the gas phase and hydrophilic sulfonic acid groups immersed in the water phase, while some PFOS− molecules within the solution formed spherical micelles. Both the number density and charge density distributions confirm that PFOS− and K+ are mainly distributed at the water/gas interface, and a small amount of PFOS− and K+ are distributed in the bulk solution. Based on the results of radial distribution function, the probability of K+ appearing near oxygen atoms in PFOS− is very high due to electrostatic attraction. Based on the IGMH analysis, the oxygen atoms in PFOS− can form multiple hydrogen bonds with adjacent water molecules, while there is only weak van der Waals interaction between K+ and water molecules. [ABSTRACT FROM AUTHOR]

We report a theoretical derivation of the Cabibbo–Kobayashi–Maskawa (CKM) matrix parameters and the accompanying mixing angles. These results are arrived at from the exceptional Jordan algebra applied to quark states, and from expressing flavor eigenstates (i.e., left chiral states) as a superposition of mass eigenstates (i.e., the right chiral states) weighted by the square root of mass. Flavor mixing for quarks is mediated by the square root mass eigenstates, and the mass ratios used are derived from earlier work from a left–right symmetric extension of the standard model. This permits a construction of the CKM matrix from first principles. There exist only four normed division algebras, and they can be listed as follows: the real numbers R , the complex numbers C , the quaternions H and the octonions O. The first three algebras are fairly well known; however, octonions as algebra are less studied. Recent research has pointed towards the importance of octonions in the study of high-energy physics. Clifford algebras and the standard model are being studied closely. The main advantage of this approach is that the spinor representations of the fundamental fermions can be constructed easily here as the left ideals of the algebra. Also, the action of various spin groups on these representations can also be studied easily. In this work, we build on some recent advances in the field and try to determine the CKM angles from an algebraic framework. We obtain the mixing angle values as θ 12 = 11.093 ∘ , θ 13 = 0.172 ∘ , θ 23 = 4.054 ∘ . In comparison, the corresponding experimentally measured values for these angles are 13.04 ∘ ± 0.05 ∘ , 0.201 ∘ ± 0.011 ∘ , 2.38 ∘ ± 0.06 ∘ . The agreement of theory with experiment is likely to improve when the running of quark masses is taken into account. [ABSTRACT FROM AUTHOR]

This study focuses on the synthesis, characterization, and properties of a yellowish, prism-shaped ligand, N,N′-(naphthalene-1,5-diyl) bis(1-(pyridin-2-yl) methanimine). The ligand was synthesized through refluxing 1,5-diaminonaphthalene and pyridine-2-carbaldehyde in extra-pure ethanol, employing X-ray diffraction on single crystal. The crystal is structured with two pyridylimine-binding units linked to a naphthalene. The crystal has a P21/c space group in a monoclinic system. The structure was confirmed through an infrared examination. Computational spectroscopy and theoretical methods were used to investigate the ligand HOMO, LUMO, and charge distribution. Additionally, a Hirshfeld analysis was performed to investigate noncovalent interactions in the crystalline form. The results showed that dispersion forces (H···H) were the primary factor contributing to the arrangement of the ligand molecule, accounting for 45.3% of the total interactions in the absence of hydrogen bonding. Overall, this study provides valuable insights into the synthesis, characterization, and properties of this unique ligand. [ABSTRACT FROM AUTHOR]

In this work, we present a study of ordinary muon capture (OMC) on 136 Ba, the daughter nucleus of 136 Xe double beta decay (DBD). The OMC rates at low-lying nuclear states (below 1 MeV of excitation energy) in 136 Cs are assessed by using both the interacting shell model (ISM) and proton–neutron quasiparticle random-phase approximation (pnQRPA). We also add chiral two-body (2BC) meson-exchange currents and use an exact Dirac wave function for the captured s-orbital muon. OMC can be viewed as a complementary probe of the wave functions in 136 Cs, the intermediate nucleus of the 136 Xe DBD. At the same time, OMC can be considered a powerful probe of the effective values of weak axial-type couplings in a 100 MeV momentum exchange region, which is relevant for neutrinoless DBD. The present work represents the first attempt to compare the ISM and pnQRPA results for OMC on a heavy nucleus while also including the exact muon wave function and the 2BC. The sensitivity estimates of the current and future neutrinoless DBD experiments will clearly benefit from future OMC measurements taken using OMC calculations similar to the one presented here. [ABSTRACT FROM AUTHOR]

New di- and tetranuclear Cu(II) complexes, [Cu2(HL)Cl2(MeOH)]·MeOH·2CH2Cl2 (1) and [Cu4(L)2(MeOH)2](NO3)2·EtOH (2), have been synthesized from CuCl2·2H2O, Cu(NO3)2·3H2O and a symmetric 5-bromosalicylaldehyde-decorated bis(salamo)-like ligand (H3L, (1E,3E)-2-hydroxy-5-methylisophthalaldehyde O,O-di(2-((((E)-5-bromo-2-hydroxybenzylidene)amino)-oxy)ethyl)dioxime), and characterized by elemental analyses, IR and UV–vis spectra. Single crystal structure analyses showed a dinuclear Cu(II) structure for 1 and a tetranuclear Cu(II) structure for 2. In 1, two Cu(II) ions are on one side of the double N2O2 cavities, and the phenol proton in the other cavity is attached. In 2, four Cu(II) ions are located in four N2O2 cavities of two fully deprotonated L3− units, giving a centrosymmetric double helix structure. The Hirshfeld surfaces analyses, Interaction Region Indicator (IRI), and DFT computations of H3L, 1, and 2 were studied. In addition, the electrochemical and fluorescence properties of 1 and 2 were also investigated. [ABSTRACT FROM AUTHOR]

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An experiment is being developed to determine the λ value (the ratio of the axial weak interaction constant GA to the vector constant GV) by a simultaneous measurement of electron (A) and neutrino (B) β‑decay asymmetries using the same setup. The λ measurement is based on the ratio: λ = (A – B)/(A + B). The simultaneous measurement of A and B on the same setup is recommended to be carried out using ultracold neutrons stored in the magnetic field of a superconducting solenoid. The proposed method for determining λ, firstly, makes it possible to disregard the contribution of the Fierz interference term, and, secondly, eliminates the necessity of accurate measurement of the neutron polarization. The presented method allows one to measure the λ value with an accuracy of 10–4. [ABSTRACT FROM AUTHOR]

In recent years, the widespread use of synthetic dyes in various industries has led to significant water pollution. The removal of these dyes from wastewater is crucial for environmental protection and human health. In this study, we reported the adsorption properties of β-cyclodextrin derived polymer networks (CDPNs) towards organic dyes and CDPNs showed exceptional high selectivity. An independent gradient model based on Hirshfeld partition of molecular density (IGMH) method was applied to figure out the mechanism of the high selectivity. The adsorption kinetics, and isotherms were investigated to understand the adsorption mechanisms. Comprehensive studies on the reusability of the adsorbent were conducted to assess its potential for practical applications. Overall, this study provides insights into the potential use of CDPNs as an effective adsorbent for dye removal.

In this special edition, we overview the progress and present status of the Glashow-Weinberg-Salam (GWS) theory, widely recognized as the Standard Model (SM) of particle physics, followed by critical reviews of several scenarios that go beyond the SM. [ABSTRACT FROM AUTHOR]

Understanding the noncovalent (weak) interactions between asphaltene molecules is crucial to further comprehending the viscosity and aggregation behavior of asphaltenes. In the past, intermolecular interactions were characterized indirectly by calculating the radial distribution function and the numerical distribution of distances/angles between atoms, which are far less intuitive than the average reduced density gradient (aRDG) method. This study selected three representative asphaltene molecules (AsphalteneO, AsphalteneT, and AsphalteneY) to investigate the relationship between viscosity and weak intermolecular interactions. Firstly, a non-equilibrium molecular dynamics (NEMD) simulation was employed to calculate the shear viscosities of these molecules and analyze their aggregation behaviors. In addition, the types of weak intermolecular interactions of asphaltene were visualized by the aRDG method. Finally, the stability of the weak intermolecular interactions was analyzed by the thermal fluctuation index (TFI). The results indicate that AsphalteneY has the highest viscosity. The aggregation behavior of AsphalteneO is mainly face–face stacking, while AsphalteneT and AsphalteneY associate mainly via offset stacking and T-shaped stacking. According to the aRDG analysis, the weak interactions between AshalteneT molecules are similar to those between AshalteneO molecules, mainly due to van der Waals interactions and steric hindrance effects. At the same time, there is a strong attraction between AsphalteneY molecules. Additionally, the results of the TFI analysis show that the weak intermolecular interactions of the three types of asphaltene molecules are relatively stable and not significantly affected by thermal motion. Our results provide a new method for better understanding asphaltene molecules' viscosity and aggregation behavior. [ABSTRACT FROM AUTHOR]

Weakly interacting quantum systems in low dimensions have been investigated for a long time, but there still remain a number of open questions and a lack of explicit expressions of physical properties of such systems. In this work, we find power-law scalings of thermodynamic observables in low-dimensional interacting Bose gases at quantum criticality. We present a physical picture for these systems with the repulsive interaction strength approaching zero; namely, the competition between the kinetic and interaction energy scales gives rise to power-law scalings with respect to the interaction strength in characteristic thermodynamic observables. This prediction is supported by exact Bethe ansatz solutions in one dimension, demonstrating a simple 1/3-power-law scaling of the critical entropy per particle. Our method also yields results in agreement with a non-perturbative renormalization-group computation in two dimensions. These results provide a new perspective for understanding many-body phenomena induced by weak interactions in quantum gases. [ABSTRACT FROM AUTHOR]

We report a theoretical derivation of the Cabibbo–Kobayashi–Maskawa (CKM) matrix parameters and the accompanying mixing angles. These results are arrived at from the exceptional Jordan algebra applied to quark states, and from expressing flavor eigenstates (i.e., left chiral states) as a superposition of mass eigenstates (i.e., the right chiral states) weighted by the square root of mass. Flavor mixing for quarks is mediated by the square root mass eigenstates, and the mass ratios used are derived from earlier work from a left–right symmetric extension of the standard model. This permits a construction of the CKM matrix from first principles. There exist only four normed division algebras, and they can be listed as follows: the real numbers R, the complex numbers C, the quaternions H and the octonions O. The first three algebras are fairly well known; however, octonions as algebra are less studied. Recent research has pointed towards the importance of octonions in the study of high-energy physics. Clifford algebras and the standard model are being studied closely. The main advantage of this approach is that the spinor representations of the fundamental fermions can be constructed easily here as the left ideals of the algebra. Also, the action of various spin groups on these representations can also be studied easily. In this work, we build on some recent advances in the field and try to determine the CKM angles from an algebraic framework. We obtain the mixing angle values as θ12=11.093∘,θ13=0.172∘,θ23=4.054∘. In comparison, the corresponding experimentally measured values for these angles are 13.04∘±0.05∘,0.201∘±0.011∘,2.38∘±0.06∘. The agreement of theory with experiment is likely to improve when the running of quark masses is taken into account.

This study focuses on the synthesis, characterization, and properties of a yellowish, prism-shaped ligand, N,N′-(naphthalene-1,5-diyl) bis(1-(pyridin-2-yl) methanimine). The ligand was synthesized through refluxing 1,5-diaminonaphthalene and pyridine-2-carbaldehyde in extra-pure ethanol, employing X-ray diffraction on single crystal. The crystal is structured with two pyridylimine-binding units linked to a naphthalene. The crystal has a P21/c space group in a monoclinic system. The structure was confirmed through an infrared examination. Computational spectroscopy and theoretical methods were used to investigate the ligand HOMO, LUMO, and charge distribution. Additionally, a Hirshfeld analysis was performed to investigate noncovalent interactions in the crystalline form. The results showed that dispersion forces (H···H) were the primary factor contributing to the arrangement of the ligand molecule, accounting for 45.3% of the total interactions in the absence of hydrogen bonding. Overall, this study provides valuable insights into the synthesis, characterization, and properties of this unique ligand.

Oligomerization is an important feature of proteins, which gives a defined quaternary structure to complete the biological functions. Although frequently observed in membrane proteins, characterizing the oligomerization state remains complicated and time-consuming. In this study, 0.05% (w/v) sarkosyl-polyacrylamide gel electrophoresis (05SAR-PAGE) was used to identify the oligomer states of the membrane proteins CpxA, EnvZ, and Ma-Mscl with high sensitivity. Furthermore, two-dimensional electrophoresis (05SAR/sodium dodecyl sulfate-PAGE) combined with western blotting and liquid chromatography-tandem mass spectrometry was successfully applied to study the complex of CpxA/OmpA in cell lysate. The results indicated that 05SAR-PAGE is an efficient, economical, and practical gel method that can be widely used for the identification of membrane protein oligomerization and the analysis of weak protein interactions., (© 2024 Wiley‐VCH GmbH.)

In this work, we present a study of ordinary muon capture (OMC) on 136Ba, the daughter nucleus of 136Xe double beta decay (DBD). The OMC rates at low-lying nuclear states (below 1 MeV of excitation energy) in 136Cs are assessed by using both the interacting shell model (ISM) and proton–neutron quasiparticle random-phase approximation (pnQRPA). We also add chiral two-body (2BC) meson-exchange currents and use an exact Dirac wave function for the captured s-orbital muon. OMC can be viewed as a complementary probe of the wave functions in 136Cs, the intermediate nucleus of the 136Xe DBD. At the same time, OMC can be considered a powerful probe of the effective values of weak axial-type couplings in a 100 MeV momentum exchange region, which is relevant for neutrinoless DBD. The present work represents the first attempt to compare the ISM and pnQRPA results for OMC on a heavy nucleus while also including the exact muon wave function and the 2BC. The sensitivity estimates of the current and future neutrinoless DBD experiments will clearly benefit from future OMC measurements taken using OMC calculations similar to the one presented here.

Epidemiological studies have recognized that daily consumption of dietary fiber-containing foods reduces the incidence of developing many chronic diseases, for example, by interacting with nutritionally relevant compounds. The low affinity nature that some of these interactions can have make the development of an analytical detection system for their study particularly difficult. Therefore, the mechanism of action of binding compounds, by which a dietary fiber exerts its potential health benefits, remains largely unknown. Here, a novel method based on glyco-nanotechnology is proposed for studying the interaction between galactomannan and target molecules. Starting from a bottom-up approach, gold nanoparticles and thiolated galactomannans of two different sizes were synthesized separately, and then mixed for auto-assembly of the two glyconanoparticle materials. In addition, a preliminary interaction study between the prepared glyconanoparticles and Concanavalin A was carried out using transmission electron microscopy (TEM) from which it could be deduced that the molecular weight and ligand density on the gold core play an important role in the interaction. Therefore, dietary fiber-tethered gold nanoparticles are a valuable tool to elucidate key parameters underlying dietary fiber interactions.

[Display omitted] • Spices and phenols reduced the heterocyclic aromatic amines (HAAs) in roasted beef. • The HOMO/LUMO and ESP were analyzed by density functional theory (DFT). • Intermediates of HAAs exhibited intermolecular interactions with phenols. • The imino and hydroxyl group of capsaicin captured HAAs-related free radicals. • This study provided a reference for the development of DFT in the control of HAAs. The ability of spices (bay leaf, star anise, and red pepper) and their characteristic phenolic compounds (quercetin, kaempferol, and capsaicin) to inhibit Heterocyclic aromatic amines (HAAs) in roasted beef patties were compared. Density functional theory (DFT) was used to reveal phenolic compounds interacting with HAAs-related intermediates and free radicals to explore possible inhibitory mechanisms for HAAs. 3 % red chili and 0.03 % capsaicin reduced the total HAAs content by 57.09 % and 68.79 %, respectively. DFT demonstrated that this was due to the stronger interaction between capsaicin and the β-carboline HAAs intermediate (E bind = –32.95 kcal/mol). The interaction between quercetin and phenylacetaldehyde was found to be the strongest (E bind = −17.47 kcal/mol). Additionally, DFT indicated that capsaicin reduced the carbonyl content by transferring hydrogen atoms (HAT) to eliminate HO·, HOO·, and carbon-centered alkyl radicals. This study provided a reference for the development of DFT in the control of HAAs. [ABSTRACT FROM AUTHOR]

Herein, the capture and separation properties of the deep eutectic solvent-functionalized magnetic graphene oxide/ZIF-67 composite (ZMG-DES) towards amphetamine-type drugs (MDMA, MAM and AM) from water were investigated. Kinetic and isotherm models showed that the adsorption behaviors were monolayer chemisorption. Batch experiment results showed that the maximal adsorption of MDMA (933.652 μg⋅g−1) was 2.3 and 2.8 times higher than that of MAM (412.849 μg⋅g−1) and AM (328.652 μg⋅g−1), respectively, and this superiority remained consistent under varied environmental influences (pH, background ion and humic acid). Theoretical calculations and characterization analyses demonstrated the methylenedioxy group of MDMA led to the highly selective adsorption. Electrostatic potential (ESP) distribution indicated that the methylenedioxy added electron-rich areas and provided more adsorption sites. The Independent Gradient Model (IGMH) quantified the adsorption contribution of the functional groups in each system, which the contribution of the methylenedioxy reached 25.23%, significantly exceeding that of –NH– (18.80%) and benzene ring (20.76%), and proved that the H-bonds formed methylenedioxy enhanced adsorption. Furthermore, the Hirshfeld surface analysis proved that the methylenedioxy and –NH– of MDMA acted as H-bond acceptor and donor, respectively, which synergistically promoted the adsorption. The present study will help us to understand the structure-property relationship between amphetamine-type drugs and ZMG-DES. [Display omitted] • ZMG-DES exhibited good affinity for ATDs and excellent selectivity for MDMA. • The structure-performance relationship in ATDs adsorption were elucidated. • The adsorption contributions of various functional groups were quantified by theoretical calculation. • H-bond interactions generated by methylenedioxy played key role in the adsorption process. [ABSTRACT FROM AUTHOR]

[Display omitted] • A novel g-C 3 N 4 is developed as efficient selective adsorbent for HgCl 2 and Hg0. • EDD and DOS reveals the binding of g-C 3 N 4 with HgCl 2 and Hg0 is not chemical interaction. • QTAIM and IRI prove the binding depends on van der Waals force. • COHP confirms polyatomic co-binding is responsible for the separation of HgCl 2 and Hg0. • g-C 3 N 4 possesses potential for thermal regeneration. The partitioning of Hg0 and HgCl 2 with selective adsorbent is an essential technology for the mercury continuous emission monitoring system (Hg-CEMS), but the existing adsorbents fail to satisfy the prolonged operational demands of Hg-CEMS due to the irreversible deactivation. This work proposed a novel regenerable selective adsorbent material, g-C 3 N 4 , and delved into the selective adsorption behaviors of Hg0 and HgCl 2 on the g-C 3 N 4 using DFT calculations and experiments. The results show that g-C 3 N 4 has a strong affinity for HgCl 2 , with the binding energy of −0.843 eV, whereas Hg0 is only weakly adsorbed. The electronic structure and weak interaction analysis reveal both Hg0 and HgCl 2 are coupled to g-C 3 N 4 via van der Waals. Further, COHP calculation demonstrates that the adsorption of Hg0 and HgCl 2 on g-C 3 N 4 is essentially the consequence of polyatomic co-binding and the parallel triatomic structure of HgCl 2 , which binds to more C/N atoms, thereby leading to the greater binding energy. The experiments confirmed the effective capability of g-C 3 N 4 in separating Hg0 and HgCl 2 , along with its thermal regeneration potential. It maintains a breakthrough rate of over 98 % for Hg0 and less than 1.6 % for HgCl 2. This work updates the conventional chemical adsorption-based methods for the separation of Hg0 and HgCl 2 , enhances the comprehension of separating both Hg0 and HgCl 2 while concurrently broadening the understanding of the interaction between g-C 3 N 4 and small molecules. [ABSTRACT FROM AUTHOR]

[Display omitted] • The effects of different molecular structures on evaporation were studied using MD. • The weak interaction in the evaporation process was quantitatively analyzed. • The key factors affecting the evaporation effect were discussed. • The guidance for the development of modifiers in BMI was provided. Evaporation is a common issue when using N-Phenylmaleimide (N-PMI) as a modifier for bismaleimide resins, often leading to porosity in the cured material and a failure to achieve the desired modification effect. This study simulated the evaporation process of five different structural modifiers liquid using molecular dynamics with 4,4′-Bismaleimidodiphenylmethane (BMI) molecules and N-PMI and its derivatives as the focus. It also involved calculating molecular properties such as electrostatic potentials through wave function analysis to explain the simulation results. The relationship between molecular structure, other properties, and the evaporation phenomenon was investigated from both molecular dynamics and experimental perspectives. The study revealed that the unique properties of F atoms result in a higher energy requirement for evaporation. This work provides guidance for the design and development of subsequent molecular structures including but not limited to BMI modifiers. [ABSTRACT FROM AUTHOR]

The powerful independent gradient model (IGM) method has been increasingly popular in visual analysis of intramolecular and intermolecular interactions in recent years. However, we frequently observed that there is an evident shortcoming of IGM map in graphically studying weak interactions, that is its isosurfaces are usually too bulgy; in these cases, not only the graphical effect is poor, but also the color on some areas on the isosurfaces is inappropriate and may lead to erroneous analysis conclusions. In addition, the IGM method was originally proposed based on promolecular density, which is quite crude and does not take actual electronic structure into account. In this article, we propose an improvement version of IGM, namely IGM based on Hirshfeld partition of molecular density (IGMH), which replaces the free‐state atomic densities involved in the IGM method with the atomic densities derived by Hirshfeld partition of actual molecular electron density. This change makes IGM have more rigorous physical background. A large number of application examples in this article, including molecular and periodic systems, weak and chemical bond interactions, fully demonstrate the important value of IGMH in intuitively understanding interactions in chemical systems. Comparisons also showed that the IGMH usually has markedly better graphical effect than IGM and overcomes known problems in IGM. Currently IGMH analysis has been supported in our wavefunction analysis code Multiwfn (http://sobereva.com/multiwfn). We hope that IGMH will become a new useful method among chemists for exploring interactions in wide variety of chemical systems. [ABSTRACT FROM AUTHOR]

The present work is directed toward preparation and structural characterization of two novel Cu(I) arylsulfonate π-complexes with 3-allyl-2-thiohydantoin, namely [Cu2(Hath)4](C6H5SO3)2 (1) and [Cu2(Hath)4](p-CH3C6H4SO3)2·2H2O (2) (Hath = 3-allyl-2-thiohydantoin), obtained by the means of alternating current electrochemical synthesis and studied with X-ray diffraction method. In both structures, the inner coordination sphere is represented by the cationic dimer [Cu2(Hath)4]2+ with one crystallographically independent copper(I) atom which has a trigonal pyramidal coordination environment formed by three Hath thiogroup S atoms and double C=C bond of its allyl group. [Cu2(Hath)4]2+ fragments in both coordination compounds are very similar, despite some divergences such as a big difference in Cu−S distance to the apical S atom (3.0374(8) Å in 1 and 2.7205(9) Å in 2). This difference was explained by the impact of the system of weak interactions, which are quite different.

We calculate the nonzero-temperature correction to the beta equilibrium condition in nuclear matter under neutron star merger conditions, in the temperature range 1MeV < T ≤ 5MeV. We improve on previous work using a consistent description of nuclear matter based on the IUF and SFHo relativistic mean field models. This includes using relativistic dispersion relations for the nucleons, which we show is essential in these models. We find that the nonzero-temperature correction can be of order 10 to 20MeV, and plays an important role in the correct calculation of Urca rates, which can be wrong by factors of 10 or more if it is neglected. [ABSTRACT FROM AUTHOR]

Two novel complexes, namely [Cd(L)(NO3)2]n (1) and {[Cd(L)(NO3)2](CH3CH2OH)}n (2) (L = 1,3,5-tris[1-(4-oxidroxypyridinium-methylene)]benzene) are synthesized solvothermally in different solvents. Single crystal and powder X-ray diffraction, infrared spectroscopy, thermogravimetry, 2D fingerprint plots, and Hirshfeld surface analyses are carried out for these complexes and their topology and thermal stability are also analyzed. Two complexes exhibit the same 2D interpenetrating structure formed by the ligand coordinated with Cd(II) ions. Due to the presence of ethanol molecules in complex 2, part of π⋯π stacking in complex 1 is blocked, resulting in new C–H⋯π and hydrogen bonding. This change makes the weak force stronger and forms a more stable framework. The result is that the thermal stability of 2 is higher than that of 1. [ABSTRACT FROM AUTHOR]

Understanding the noncovalent (weak) interactions between asphaltene molecules is crucial to further comprehending the viscosity and aggregation behavior of asphaltenes. In the past, intermolecular interactions were characterized indirectly by calculating the radial distribution function and the numerical distribution of distances/angles between atoms, which are far less intuitive than the average reduced density gradient (aRDG) method. This study selected three representative asphaltene molecules (AsphalteneO, AsphalteneT, and AsphalteneY) to investigate the relationship between viscosity and weak intermolecular interactions. Firstly, a non-equilibrium molecular dynamics (NEMD) simulation was employed to calculate the shear viscosities of these molecules and analyze their aggregation behaviors. In addition, the types of weak intermolecular interactions of asphaltene were visualized by the aRDG method. Finally, the stability of the weak intermolecular interactions was analyzed by the thermal fluctuation index (TFI). The results indicate that AsphalteneY has the highest viscosity. The aggregation behavior of AsphalteneO is mainly face–face stacking, while AsphalteneT and AsphalteneY associate mainly via offset stacking and T-shaped stacking. According to the aRDG analysis, the weak interactions between AshalteneT molecules are similar to those between AshalteneO molecules, mainly due to van der Waals interactions and steric hindrance effects. At the same time, there is a strong attraction between AsphalteneY molecules. Additionally, the results of the TFI analysis show that the weak intermolecular interactions of the three types of asphaltene molecules are relatively stable and not significantly affected by thermal motion. Our results provide a new method for better understanding asphaltene molecules’ viscosity and aggregation behavior.

Using the fact that neutrinos only participate in weak and gravitational interactions, we explore the possibility of having their masses emerged at the intersection between extended electroweak theory and theory of gravity. We describe how these two seemingly incompatible theories could be embedded in a lepton-number violating 5-dimensional Lagrangian ℒ 5 . A peculiar feature of this approach is its ability to generate effective Majorana neutrino masses via the spontaneous symmetry breaking (SSB) of Grand Unified Theory (GUT), G GUT M X → G (3 2 1) υ EW → G (1) and 4 × 4 symmetric matrix of gravitational couplings. Within the purview of this theoretical framework, we obtain values for the effective Majorana mass M eff mass = 3. 7 1 2 6 meV, and the Majorana neutrino masses m 1 = 0. 6 6 7 2 meV, m 2 = 1 4. 4 4 9 8 meV, m 3 = 4 3. 3 4 9 4 meV, m 4 = 0 meV and ∑ m = 0. 0 5 8 5 eV. Our results are in good agreement with both experimental and cosmological data. [ABSTRACT FROM AUTHOR]

We study the drag resistivity numerically for charge carriers in a specially separated electron-electron (e-e) bilayer system for both the symmetric and asymmetric case in weak interaction and Boltzmann regime. Interaction in Coulomb drag effect is based on Coulomb interaction in a specially separated bilayer systems. Random phase approximation (RPA) method is used to find the drag resistivity. Simply RPA method is a reliable method for high-density regime where exchange and correlation effects do not impact too much. On lowering the density, the exchange and correlation effects are significant which are included by suggesting the local field correction (LFC) in effective interlayer interactions. The drag resistivity is noticed improvement on employing the LFC. Impact of exchange and correlation based LFC increase on increasing the temperature and decreasing the concentration. Predictable behaviour is shown by the dependency of drag resistivity on temperature, density, interlayer spacing, and dielectric constant. [ABSTRACT FROM AUTHOR]

We prove that spectral and strong dynamical localization occurs in the one-dimensional multiparticle Anderson model with weak interaction in the continuous configuration space. To obtain these results, the interaction amplitude must be sufficiently small. The general strategy relies on an estimate in the framework of multiscale analysis. In fact, we prove that the multiscale analysis estimates for the single-particle model are unchanged in passing to multiparticle systems if the interparticle interaction is sufficiently small. The only condition imposed on the probability distribution of the external potential, which is a random field of independent identically distributed random quantities, is that it must be logarithmically continuous in the Hölder sense. [ABSTRACT FROM AUTHOR]

The coordination behavior of metal ions coordinated with heterocyclic sulfonic acid is of great significance for the construction of functional sulfonate polymers and the exploration of their potential application. In this study, two novel Ag(I)-based supramolecular structures, namely {[Ag2(4,4′-bipy)2][Ag2(P–SO3)4]·H2O}n (1) and {[Ag(dpp)](P–SO3)·H2O}n (2) (4,4′-bipy = 4,4′-bipyridine, dpp = 1,3-di(4-pyridyl)propane, and P–SO3H = pyrazine sulfonic acid) are synthesized using bis(pyridyl) ancillary ligands to assist the P–SO3H main ligand by the solvent evaporation method. The single crystal X-ray diffraction data indicate that the as-synthesized polymers belong to P-1 and P21/n space groups, respectively. In particular, the application of bis(pyridyl) ancillary ligands specifically improves the rigidity and coordination ability of pyrazine sulfonate, and then, it combines with the generated weak interaction to further extend the structure to higher dimensions. Powder X-ray diffraction results and related data, including Raman spectra, thermal stability and solid-state fluorescence characterizations, are also discussed. [ABSTRACT FROM AUTHOR]

The impact of new and highly precise neutron β decay data is reviewed. We focus on recent results from neutron lifetime, β asymmetry, and electron–neutrino correlation experiments. From these results, weak interaction parameters are extracted with unprecedented precision, which is possible also because of progress in effective field theory and lattice QCD. Limits on New Physics beyond the Standard Model derived from neutron decay data are sharper than those derived from high-energy experiments, except for processes involving right-handed neutrinos. [ABSTRACT FROM AUTHOR]

Low-temperature performance of lithium-ion batteries (LIBs) has always posed a significant challenge, limiting their wide application in cold environments. In this work, the high-performance LIBs working under ultralow-temperature conditions, which is achieved by employing the weak-solvation and low-viscosity isobutyronitrile as a cosolvent to tame the affinity between solvents and lithium ions, is reported. The as-prepared electrolytes exhibit a sufficiently high conductivity (1.152 mS cm -1 ) at -70 °C. The electrolytes enable LiCoO 2 cathode and graphite anode to achieve high Coulombic efficiency of >99.9% during long-term cycling at room temperature, and to respectively achieve 75.8% and 100.0% of their room-temperature capacities at -40 °C. Even the LiCoO 2 //graphite pouch cells can retain 68.7% of the room-temperature capacity when discharged at -70 °C, and present stable cycling performance at -40 and 60 °C. This work provides a solution for the development of advanced electrolytes to enable LIBs working at wide-temperatures range., (© 2023 Wiley-VCH GmbH.)

In this work, the dynamic mechanical behavior and weak interactions in a miscible blend of polystyrene/poly (vinyl methyl ether) (PS/PVME) with a mass ratio of 3 : 1 (PS/PVME 75/25) were studied using DMA detection and solid‐state NMR methods. The results showed the miscibility of the blend and the evidence of the weak C−H to O hydrogen bonding between the aromatic H in PS and O of the methoxyl group in PVME. The 1H‐13C correlation spectrum indicated the diffusion time between 13C in OCH/OCH3 of PVME and Aromatic 1H of PS was at about millisecond level which confirmed the space affinity between the Aromatic 1H and OCH/OCH3 group in this mixture. Quantum calculations were made with four model systems in solutions by comparing the solvent toluene with CHCl3. In this way it was shown that the binding energy between PVME and CHCl3 was larger than the one between PVME and toluene, explaining why PVME and PS were miscible when using toluene as a solvent but not in CHCl3. The detailed components of the binding energy between PVME and solvent molecules were also analyzed with different methods which showed the similar result. These results reported here allows opportunities for finding new blend dependent on this kind of weak interaction or design of special polymers to enhance such weak interactions. [ABSTRACT FROM AUTHOR]

The present work is directed toward preparation and structural characterization of two novel Cu(I) arylsulfonate p-complexes with 3-allyl-2-thiohydantoin, namely [Cu2(Hath)4](C6H5SO3)2 (1) and [Cu2(Hath)4](p-CH3C6H4SO3)2 · 2H2O (2) (Hath = 3-allyl-2-thiohydantoin), obtained by the means of alternating current electrochemical synthesis and studied with X-ray diffraction method. In both structures, the inner coordination sphere is represented by the cationic dimer [Cu2(Hath)4]2+ with one crystallographically independent copper(I) atom which has a trigonal pyramidal coordination environment formed by three Hath thiogroup S atoms and double C=C bond of its allyl group. [Cu2(Hath)4]2+ fragments in both coordination compounds are very similar, despite some divergences such as a big difference in Cu-S distance to the apical S atom (3.0374(8) Å in 1 and 2.7205(9) Å in 2). This difference was explained by the impact of the system of weak interactions, which are quite different. [ABSTRACT FROM AUTHOR]

The question of the nature of dark matter is one of the major challenges of elementary particle physics. Not surprisingly, the recent suggestion of a dark decay channel as a solution to persisting discrepancies in neutron lifetime measurements has initiated substantial research activity. We discuss the accurate measurement of the parity violating β-asymmetry using Perkeo III. The result is about five times more precise than the current world average and resolves a long-standing discrepancy. Based on this, we largely rule out the dark decay mode interpretation. We derive a new world average of the weak axial coupling and obtain a competitive value of the first element of the quark mixing matrix Vud from neutron decay. [ABSTRACT FROM AUTHOR]

We calculate the nonzero-temperature correction to the beta equilibrium condition in nuclear matter under neutron star merger conditions, in the temperature range 1mEv < T ≲ 5 mEv. We improve on previous work using a consistent description of nuclear matter based on the IUF and SFHo relativistic mean field models. This includes using relativistic dispersion relations for the nucleons, which we show is essential in these models. We find that the nonzero-temperature correction can be of order 10 to 20 MeV, and plays an important role in the correct calculation of Urca rates, which can be wrong by factors of 10 or more if it is neglected.

The tin oxide and the nickel-doped tin oxide photocatalyst were successfully prepared by the simple solid-state reaction among SnCl4·5H2O, NiCl2·6H2O and NaOH using sodium benzenesulfonate homologues as templates. The samples were characterized by X-ray powder diffraction (XRD), UV–Vis absorption spectra (UV–Vis), X-ray photoelectron spectroscopy (XPS) and N2 adsorption–desorption. The weak interaction between Ni2+ and templates in the reaction system was quantified, and the photodegradation properties of puerarin on the materials were estimated. The results show that Ni2+ enters the (110) crystal plane of SnO2, producing lattice distortion, as well as, the relative diffraction intensity (I101/ I110) change of the (101) and (110) crystal plane. And it squats in the lattice in the form of Ni2+ and Ni3+ to produce impurity energy levels, which reduces the band gap width (△Eg) of SnO2 from 3.4 to 3.02 eV. The weak interaction between surfactants and precursors (Ni2+ ions) is mainly derived from the steric hindrances of the sodium benzenesulfonate homologues of the size of the substituted groups, and the induction effect of Ni2+ ions. Wherein, the steric hindrance of surfactants plays a leading role, while the induction of Ni2+ ions plays a secondary role, the contribution of the steric resistance effect of ethyl and methyl for surfactants EBSS, STS to lattice mismatch is 0.23% and 0.14%, respectively, that is, the steric hindrance effect of methyl is only ~ 60% of that of ethyl. The greater the steric hindrance of the surfactants, the higher the lattice mismatch rate, the relative diffraction intensity (I101/I110), the oxygen defect concentration and the ratio of Ni2+/ Ni3+, the stronger the photodegradation ability of Ni–SnO2-EBSS material to puerarin is. In 50 min, the degradation rate of puerarin solution with initial concentration of 20 mg/L is 99.1%. [ABSTRACT FROM AUTHOR]