Open-chain Research Articles

Non-minimal elliptic threefolds at infinite distance. Part I. Log Calabi-Yau resolutions

We study infinite-distance limits in the complex structure moduli space of elliptic Calabi-Yau threefolds. In F-theory compactifications to six dimensions, such limits include infinite-distance trajectories in the non-perturbative open string moduli space. The limits are described as degenerations of elliptic threefolds whose central elements exhibit non-minimal elliptic fibers, in the Kodaira sense, over curves on the base. We show how these non-crepant singularities can be removed by a systematic sequence of blow-ups of the base, leading to a union of log Calabi-Yau spaces glued together along their boundaries. We identify criteria for the blow-ups to give rise to open chains or more complicated trees of components and analyse the blow-up geometry. While our results are general and applicable to all non-minimal degenerations of Calabi-Yau threefolds in codimension one, we exemplify them in particular for elliptic threefolds over Hirzebruch surface base spaces. We also explain how to extract the gauge algebra for F-theory probing such reducible asymptotic geometries. This analysis is the basis for a detailed F-theory interpretation of the associated infinite-distance limits that will be provided in a companion paper [1].

Structure–activity relationship of a dual-function amine-based electrolyte for integrated CO2 capture and electrochemical conversion

Integrated carbon dioxide (CO2) capture and electrocatalytic reduction processes through dual-function amine-based electrolytes and their integration into a single reactor can lead to significant energy savings, simplified process flow, and reduced transportation risks. This work investigates the structure–activity relationship of dual-functional amine-based electrolytes for CO2 capture and electrocatalytic reduction and develops an efficient dual-functional amine-based electrolyte system. We investigated 10 different amine-based solutions for their CO2 capture and reduction performances. The substituents on the nitrogen atom of the intermediate carbamate and the positions of the hydroxyl and branched groups affect the capture and electrochemical reduction. The 1,3-propanediamine system demonstrated enhanced CO2 solubility uptake (58.1 %), Faradaic efficiency (10.6 %), and current density (52.1 %) compared with the monoethanolamine system, indicating its potential as a dual-function amine-based electrolyte. Furthermore, density functional theory calculations indicated that the charge distribution of carbamate and the dissociation of C–N bonds directly influence the adsorption of carbamates on the electrode surface and the Faradaic efficiency of the reduced products. In addition, reaction path analysis based on the zwitterionic mechanism indicated that intermediates (carbamate R1R2NCOO-) with higher electronegativity are more conducive to adsorb onto the electrode surface and inhibit hydrogen generation from protonated amines (R1R2NHH+). The results suggest that the selection or design of dual-functional amine-based electrolytes should prioritize amines with straight alkanol chains rather than branched ones, which do not form intramolecular hydrogen bonds or heterocyclic structures. This work provides directions and guidance for designing and developing dual-functional electrolytes for integrated carbon capture and electrocatalytic conversion technologies.

Estimating Bethe roots with VQE

Abstract Bethe equations, whose solutions determine exact eigenvalues and eigenstates of corresponding integrable Hamiltonians, are generally hard to solve. We implement a Variational Quantum Eigensolver approach to estimating Bethe roots of the spin-1/2 XXZ quantum spin chain, by using Bethe states as trial states, and treating Bethe roots as variational parameters. In numerical simulations of systems of size up to 6, we obtain estimates for Bethe roots corresponding to both ground states and excited states with up to 5 down-spins, for both the closed and open XXZ chains. This approach is not limited to real Bethe roots.

A novel “S” chain structure mechanism model of magneto-rheological elastomer

Mechanism models based on chain-like structures are often used to characterize the morphology of magneto-rheological elastomer (MRE) and provide theoretical guidance for MRE preparation. However, widely used shear and tension mechanism models based on oblique straight chain or bent-chain structures have the limitation of insufficient accuracy in characterization, mainly because the internal particle chains of anisotropic MRE are not simple oblique straight or bent from scanning electron microscope (SEM) results. Therefore, the particle chain formation and particle interaction mechanism within MRE are revealed firstly. The theoretical results shows that particles tend to form S-like chain structures due to complex attraction and extrusion. On this basis, a novel “S” chain mechanism model is proposed, which is confirmed to have higher accuracy than the ideal shear model and tension model by comparing with the experimental results. The main reason is that the “S” chain mechanism model has realized the unification of shear, compressive, or tension mode, and integrates the fully coupled magnetic field, distribution parameters and interface stretching. The “S” chain mechanism model also takes into account the radius and volume fraction of the particles in MRE preparation, which makes it a more accurate guide to subsequent preparation.

Recent Advances in the Reaction of MBH Carbonates: Scope and Mechanism

AbstractIn recent years, Morita‐Baylis‐Hillman (MBH) carbonates have been extensively used in domino reactions for the synthesis of novel cyclic and acyclic compounds. This review highlights the progress made in the last decade in the synthesis of a series of compounds from an uncyclized reaction or annulation of MBH carbonates, which demonstrates that the excellent reactivity and high research value of MBH carbonates as representative substrates in organic synthesis. We hope the summary and understanding of the reactivity of MBH carbonates can inspire chemists to apply these substrates in the design of more efficient domino reactions, which will be beneficial for the organic synthesis and drug chemistry.

Exploring New Carbon Allotropes and Nanographenes on Surfaces

The quest for planar sp2-hybridized carbon allotropes other than graphene has stimulated substantial research efforts because of their predicted unique mechanical, electronic, and transport properties. However, the syntheses of these nonbenzenoid networks remain challenging due to the lack of reliable protocols for generating nonhexagonal rings. We have developed various on-surface synthesis strategies by which straight polymer chains are linked to form the nonbenzenoid carbon networks. In this way, we synthesized biphenylene network, a new carbon allotrope with 4-6-8-membered rings, which is metallic already at very small dimensions. Similarly, we generated phagraphene nanoribbons, which are based on 5-6-7-membered rings.Acenes are another interesting class of carbon materials that have fascinated chemists and physicists due to their potential for use in organic electronic applications. We show the synthesis of tridecacene (13ac) and pentadecacene (15ac), the longest acenes known to date, via multistep single-molecule manipulation of suitable precursor molecules on Au(111). We find antiferromagnetic open-shell ground state electron configurations for both acenes. 15ac shows a low-bias spin-excitation feature, indicating a singlet-triplet gap of around 124 meV. Investigation of 15ac complexes with up to 6 gold atoms suggest considerable multiradical contributions to the electronic ground state of 15ac.Altering the electronic and magnetic properties of carbon-based nanomaterials can also be achieved by doping with heteroatoms. We present an access to a variety of nitrogen-containing 0D and 1D carbon nanostructures including planar and curved cycloarenes with different cavities as well as N-doped graphene nanoribbons.

Chemiresistive effect of p-type delafossite CuScO2 microsheets to gaseous alcohols.

The chemiresistive effect of an oxide significantly influences its electrical properties, which depend greatly on the interactions between the ambient gas molecules and the solid surface, including the gas adsorption and charge transfer still challenging to be clarified. In this work, we investigate the chemiresistive effect of the p-type delafossite CuScO2 microsheets by comparing their responses to various gaseous alcohols, which increase with an approximately linear relationship with the length of straight carbon chains from methanol to n-hexanol. A new mechanism is proposed to elucidate such a dramatic trend of observed chemiresistive change based on the first-principles calculations and test results. The increasing carbon chain length modulates the adsorption configuration and provides supplementary routes for electron transfer, which is assumed to account for the observed chemiresistive effect. This work may provide a novel perspective for the investigation and development of more advanced functional oxides for electrical applications.

Analysis of the periodicity of movements of mechanisms with elastic links of variable length

Abstract Elastic dynamic systems with open kinematic chains are effectively described by a recursive model of the generalized Newton–Euler method with the provision of computational algorithms with a degree of complexity proportional to the dimension of these systems, i.e. O(n). Such systems, in particular, are elastic manipulators, some of which are discussed in this article. In the case when elastic dynamical systems have closed kinematic circuits, the application of a numerical analysis strategy without reversing the mass matrix is extremely difficult. The analysis of the simplest type of elastic mechanisms with closed circuits, such as a crank–slide mechanism and a four–pin mechanism with elastic connecting rods, revealed a peculiar picture of the periodicity of the functions of elastic movements of connecting rods, which differs significantly from the periods of operation of the mechanisms themselves. In this article, the properties of the periodicity (or pseudo-periodicity) of the elastic displacement function of mechanisms with elastic links of variable length are investigated using examples of numerical dynamic analysis of crank–rocker mechanisms.

The Effects of Open and Closed Kinetic Chain Exercises on Visual Reaction Times and Certain Motor Skills in Young Male Boxers

This study aimed to determine the effects of open kinetic chain (OKC) and closed kinetic chain (CKC) exercises on visual reaction times and certain motor skills in young male boxers. Twelve young male athletes (mean age: 16.92±1.08 years) voluntarily participated in this study, which employed a pretest-posttest experimental research model, a quantitative research method, without a control group. The Ethics Committee Approval required for the research was received from Muş Alparslan University Scientific Research and Publication Ethics Committee with decision number 9/73 dated 08.11.2023. Prior to and following training in OKC and CKC exercises, the athletes were tested on visual reaction times, vertical jumping, and flexibility. The paired samples t-test was applied to normally distributed data. According to our findings, there were no significant differences in the visual reaction time and flexibility tests with respect to the pre- and post-test results for the OKC exercises (p ˃ .05), although a significant difference was detected for the vertical jump test (p ˂ .05), with the post-test values determined to be lower than the pre-test values. While there were no significant differences in the CKC exercise pre-and post-test results for the vertical jump and flexibility tests (p ˃.05), a significant difference was observed in the visual reaction test (p ˂ .05), for which the post-test values were lower than the pre-test values. Based on these results, OKC exercises were determined to have a negative impact on jumping ability, whereas CKC exercises exhibited positive effects on visual reaction times. The use of CKC exercises can thus be recommended for studies aimed at improving visual reaction performance in young male boxers.

A Comparison Between Open Kinetic and Closed Kinetic Chain Exercises Along with Conservative Treatment in Grade-I ACL Injury in Sprinters: A Randomized Controlled Trail

Background:Anterior Cruciate Ligament (ACL) injury is most common in sports players such as soccer, basketball, sprinters, which causes alleviated strength in quadriceps muscles, and Range of Motion (ROM) of Knee Joint, and along with this, decrease in efficiency of knee that impacts person’s Activity of daily living (ADL). So, after ACL injury, Rehabilitation protocol plays a great role in maintaining knee ROM, increases the strength of quadriceps muscles. This study aims to compare the effect of open kinetic chain exercises and closed kinetic chain exercises and compare to asses which type of protocol is much efficient for ACL-Injury rehab protocol. Methodology: A comparative study was done over 50 male sprinters of 18-25 years old to assess the effect of Open Kinetic chain exercises (OKC) and closed kinetic chain exercises (CKC). Study was divided into 2 groups: OKC group and CKC group. In OKC Group, subject has to do flexor-extensor bench, isotonic quadriceps exercise and long leg press-off exercises with the conventional physiotherapy whereas in CKC group, subjects has to do wall sits exercises, standing weight shift, one-legged dips exercise, and squatting lunges along with the conventional physiotherapy. Each exercise was performed with 3 sets of 20 repetition, 3 days/week for 45 days. The data was collected from various academies of Satara, Maharashtra after obtaining the ethical permission. Subjects were explained about the procedure and protocol of research. ROM, Numeric Pain Rating Scale (NPRS) and Knee Injury and Osteoarthritis Outcome Score (KOOS) scale were used as Outcome measures. Readings were noted on Day 0 and Day 45. The data was analyzed by using JASP Software. Results: 25 subjects were there in both groups, with the mean age of 23.4 years in CKC group whereas the mean age is 23.44 in OKC group. The mean value of NPRS in OKC group is 4.280±0.843 and that of CKC groups is 4.160±0.624. And the mean value of Knee ROM in CKC group is 118±5 while that of in OKC group is 107.2±4.52. Conclusion: In summary, this study highlights the importance of a tailored rehabilitation program combining OKC and CKC exercises for Grade-I ACL injuries in sprinters. Both exercise types play a crucial role in restoring knee function and strength. As per our study, CKC exercises are better than OKC exercises. So, CKC exercises should be incorporated into rehabilitation program of grade-I ACL injuries.

Stretching multistate flexible chains and loops.

Polymer loop structure commonly appears in biological phenomena, such as DNA looping and DNA denaturation. When a chain forms a loop, its elastic behavior differs from that of an open chain due to the loss of entropy. In the case of reversible loop formation, interesting behavior emerges related to the multistate nature of the conformations. In this study, we model a multistate reversible loop as a looping Gaussian chain, which can bind (close) reversibly at one or several points to form a loop, or a zipping Gaussian loop, which can zip reversibly to form a double-stranded chain. For each model, we calculate the force-extension relations in the fixed-extension (Helmholtz) and the fixed-force (Gibbs) statistical ensembles. Unlike the single Gaussian chain or loop, the multilevel systems demonstrate qualitatively distinct tensile elasticity and ensemble inequivalence. In addition, we investigate a Gaussian necklace consisting of reversible alternating blocks of the zipped chain and loop and obtain the force-temperature phase diagram. The phase diagram implies a force-induced phase transition from a completely looped (denatured) state to a mixed (bound) state.

Acute effect of an intervention with open and closed kinetic chain muscle strength exercises on postural control and muscle power in elderly people: A randomized clinical trial

IntroductionAging causes changes in stance control and muscle function. However, strength exercises can mitigate these negative effects. Intervention practices are classified into open kinetic chain (OKC) and closed kinetic chain (CKC), but it is unclear whether there are differences between them regarding muscle power and balance in the older people. Thus, this study aimed to investigate the acute effect of an intervention in OKC and CKC on stance control and muscle power in the older people. MethodsThis study is a randomized clinical trial. A total of 29 older people participated in this study, divided into 3 groups: control group (CG) (n = 9), open kinetic chain group (OKCG) (n = 10), and closed kinetic chain group (CKCG) (n = 10). Stance control was evaluated on a force platform under bipedal, semi-tandem, and unipedal support conditions. Muscle power assessed based on the time to perform the sit-to-stand test (STS). The acute intervention in OKC and CKC consisted of 2 exercises for each intervention group. ResultsThere was no difference between acute interventions in OKC and CKC on stance control and muscle power. The time in STS was shorter in the CKCG compared to the CG. The largest oscillations of the center of pressure (COP) were found in the unipedal stance condition. ConclusionAn acute intervention in OKC and CKC did not differentiate stance balance and muscle power in the older people. However, CKC exercises are more effective for functional tasks than OKC exercises. The greater complexity of the task (unipedal support) causes greater stance oscillations in the older people.

Rerefinement of the crystal structure of BiF5.

The crystal structure of bis-muth penta-fluoride, BiF5, was rerefined from single-crystal data. BiF5 crystallizes in the α-UF5 structure type in the form of colorless needles. In comparison with the previously reported crystal-structure model [Hebecker (1971 ▸). Z. Anorg. Allg. Chem. 384, 111-114], the lattice parameters and fractional atomic coordinates were determined to much higher precision and all atoms were refined anisotropically, leading to a significantly improved structure model. The Bi atom (site symmetry 4/m..) is surrounded by six F atoms in a distorted octa-hedral coordination environment. The [BiF6] octa-hedra are corner-linked to form infinite straight chains extending parallel to [001]. Density functional theory (DFT) calculations at the PBE0/TZVP level of theory were performed on the crystal structure of BiF5 to calculate its IR and Raman spectra. These are compared with experimental data.

Synthesis of Piperazine-containing Derivatives and their Antimicrobial, Antimycobacterial, Antimalarial and Antioxidant Activities

Background: One of the most crucial heterocycles is piperazine for the creation of novel medication candidates with a variety of medicinal applications. The piperazine moiety is a cyclic compound with four carbon atoms and two nitrogen atoms in positions 1 and 4. Objective: The objective of this studty is the development of 1-((3,4-dimethoxyphenyl) (substitutedphenyl) substituted -piperazine (A1-A10) analogs via the one-pot synthesis method and evaluation for their preliminary antibacterial, antifungal, antimycobacterial, antioxidant, and antimalarial activity. Methods: Desired piperazine derivatives were obtained in a single step reaction using piperazine, aldehydes, and boronic acid derivatives. The structures of all newly synthesized compounds have been established based on analytical and spectral data. An in silico molecular docking study was carried out for the series. Results: The spectral data using IR, 1 H NMR, and 13C NMR and mass spectra confirmed the structure of the synthesized compounds. Compounds A6 and A10 were found to be the most promising agents for antimalarial activity. A1-A10 showed a higher IC50 value and found less antioxidant activity. Some of the compounds showed higher potency when compared to the standard drugs in this antimicrobial study. Conclusion: The structure-activity study showed that changes in substituents either on aldehyde, piperazine, or boronic acid derivatives can lead to potential active compounds. These facts make the compounds interesting candidates for further evaluation of their efficacy in the treatment of microbial, tubercular and malarial diseases.

Hydrodynamic mechanism for dynamical structure formation of a system of rotating particles

Based on the hydrodynamic mechanism, which takes into account the interaction of all particles, a numerical simulation of the formation of a dynamical structure in a viscous fluid was carried out. This structure is a result of the collective dynamics of rotating particles in the fluid. It is supposed that the particles have a magnetic moment and are driven into rotation by an external variable uniform magnetic field. The results of numerical modeling of collective dynamics are presented for three initial structures that can be formed by interacting dipole particles in the absence of an external magnetic field. Such equilibrium structures are a straight chain, a closed chain, and a periodic structure in the form of a flat system of particle chains. The rotation of particles sets the surrounding fluid in motion, whose flow creates hydrodynamic forces and moments that move the particles. The collective dynamics of a system of rotating particles leads to the formation of a new dynamical structure from the original one, and this new structure has its own characteristic features for each case considered. A qualitative comparison of the results of the dynamics for a particles’ system set in motion due to the action of an external moment or an external force is carried out. The proposed hydrodynamic mechanism for the formation of a dynamical structure as a result of the collective dynamics of a rotating particles’ system can be used to control structure formation in a liquid-particle system.

Effect of open vs. closed kinetic chain exercises in ACL rehabilitation on knee joint pain, laxity, extensor muscles strength, and function: a systematic review with meta-analysis.

PROSPERO [CRD42023475230].

Recent Advances in Research on Active Compounds Against Hepatic Fibrosis.

Almost all chronic liver diseases cause fibrosis, which can lead to cirrhosis and eventually liver cancer. Liver fibrosis is now considered to be a reversible pathophysiological process and suppression of fibrosis is necessary to prevent liver cancer. At present, no specific drugs have been found that have hepatic anti-fibrotic activity. The research progress of anti-hepatic fibrosis compounds in recent ten years was reviewed to provide a reference for the design and development of anti-hepatic fibrosis drugs. According to the structure of the compounds, they are divided into monocyclic compounds, fused-heterocyclic compounds, and acyclic compounds. In this article, the natural products and synthetic compounds with anti-fibrotic activity in recent ten years were reviewed, with emphasis on their pharmacological activity and structure-activity relationship (SAR). Most of these compounds are natural active products and their derivatives, and there are few researches on synthetic compounds and SAR studies on natural product.

Revisiting the second Vassiliev (In)variant for polymer knots

Knots in open strands such as ropes, fibers, and polymers, cannot typically be described in the language of knot theory, which characterizes only closed curves in space. Simulations of open knotted polymer chains, often parameterized to DNA, typically perform a closure operation and calculate the Alexander polynomial to assign a knot topology. This is limited in scenarios where the topology is less well-defined, for example when the chain is in the process of untying or is strongly confined. Here, we use a discretized version of the Second Vassiliev Invariant for open chains to analyze Langevin Dynamics simulations of untying and strongly confined polymer chains. We demonstrate that the Vassiliev parameter can accurately and efficiently characterize the knotted state of polymers, providing additional information not captured by a single-closure Alexander calculation. We discuss its relative strengths and weaknesses compared to standard techniques, and argue that it is a useful and powerful tool for analyzing polymer knot simulations.

A Fluorinated Chaperone Gives X‐ray Crystal Structures of Acyclic Natural Product Derivatives up to 338 Molecular Weight

AbstractCrystallizing molecules with long flexible chains is a challenge, making it difficult to perform X‐ray crystallography. Chaperones can assist in the crystallization of compounds that do not crystallize by themselves by producing solvate crystals that contain the analyte in their three‐dimensional lattices. Among the most versatile chaperones for liquid analytes are tetraaryladamantanes (TAAs), but the size of the compounds that can be encapsulated is limited, and attempts to surpass this limit with known TAAs were unsuccessful. Here we report that 1,3,5,7‐tetrakis(2‐fluoro‐4‐methoxyphenyl)adamantane (TFM) is a crystallization chaperone for acyclic molecules up to the molecular weight of phytyl acetate (338 g/mol). Encapsulation of such a large acyclic compound was achieved when the analyte was esterified and when a two‐step temperature protocol was used for crystallization. Exploratory work indicates that a drop to −20 °C allows for encapsulation of squalene (Mr 411 g/mol), albeit with positional disorder of the analyte. Our X‐ray crystal structures of solvates with flexible analytes shed light on how crystalline order can be imposed on large acyclic analytes. The new, fluorinated TAA gives access to crystal structures that were inaccessible thus far.

A Fluorinated Chaperone Gives X-ray Crystal Structures of Acyclic Natural Product Derivatives up to 338 Molecular Weight.

Crystallizing molecules with long flexible chains is a challenge, making it difficult to perform X-ray crystallography. Chaperones can assist in the crystallization of compounds that do not crystallize by themselves by producing solvate crystals that contain the analyte in their three-dimensional lattices. Among the most versatile chaperones for liquid analytes are tetraaryladamantanes (TAAs), but the size of the compounds that can be encapsulated is limited, and attempts to surpass this limit with known TAAs were unsuccessful. Here we report that 1,3,5,7-tetrakis(2-fluoro-4-methoxyphenyl)adamantane (TFM) is a crystallization chaperone for acyclic molecules up to the molecular weight of phytyl acetate (338 g/mol). Encapsulation of such a large acyclic compound was achieved when the analyte was esterified and when a two-step temperature protocol was used for crystallization. Exploratory work indicates that a drop to -20 °C allows for encapsulation of squalene (Mr 411 g/mol), albeit with positional disorder of the analyte. Our X-ray crystal structures of solvates with flexible analytes shed light on how crystalline order can be imposed on large acyclic analytes. The new, fluorinated TAA gives access to crystal structures that were inaccessible thus far.