Bound State Energy Research Articles

Mining and Engineering the Di-O-glycosylation Pattern of UGT72B1 for the Highly Efficient O-Glycosylation of Endogenous Quercetin.

Compared with mono-O-glycosylation, di-O-glycosylation endows the precursor with better performance. However, the mining and engineering of di-O-glycosylation patterns of glycosyltransferases are limited, hindering their synthetic applications. Here, an Arabidopsis xenobiotic-transforming glycosyltransferase, UGT72B1, was found to catalyze the glycosylation of endogenous quercetin and its monoglycosides, generating di-O-glucosides. Mutating M17/G18/Y315 into L/T/Q in UGT72B1 altered its regioselectivity toward quercetin 7-O-glucoside, enzymatically generating another 3,7-di-O-glycoside with up to a 100% conversion rate, and increased the sugar donor preference. Altering the regiospecificity of glycosyltransferases likely required coordination between the entrance and the active site, where the orientations of the sugar acceptors and donors shift to adopt a lower binding energy state. Moreover, quercetin 3,4'-di-O-β-d-glucoside and quercetin 3,7-di-O-β-d-glucoside synthesized were found to have the highest anti-inflammatory activities. Overall, this work presents an efficient strategy to engineer glycosylation patterns for the synthesis of quercetin di-O-β-d-glucosides to be used as food additives, therapeutics, and nutraceuticals.

Expansion of d-spacing of boehmite for enhanced phosphate adsorption via hydrogen bond network

The optimization of the interlayer water content to increase the d-spacing of layered materials has recently attracted interest in pollutant removal. Several studies have explored phosphate adsorption onto boehmite considering its high surface area; however, the influence of its d-spacing on the adsorption performance remains unexplored. Therefore, our study aimed to investigate the impact of the synthesis pH of boehmite on the d-spacing and adsorption performance of phosphate ions. For this purpose, boehmite samples were synthesized under various pH conditions at 100°C to be tested for phosphate adsorption. As a result of this mild synthesis condition, the number of reactive hydroxyl groups in boehmite samples ranged from 7.02 – 9.02 mmol/g, nearly four times higher than the reported boehmites. Boehmite prepared under acidic conditions exhibits a relatively high interlayer water content and an enlarged d-spacing from 0.640 to 0.996 nm, resulting in superior phosphate adsorption (215 mg/g) within one minute. We also confirmed that phosphate adsorption increased the binding energy states of aluminum and oxygen in boehmite, indicating a robust hydrogen bond network with phosphate ions in the inner space. In contrast, the adsorption decreased the binding energy for other types of boehmite, indicating charge interaction. Competitive adsorption tests also showed the strong affinity of boehmite for phosphate ions, even in the presence of fluoride ions. These findings highlight the importance of the interlayer water molecules in controlling the d-spacing of boehmite, indicating their critical role in removing anions from water.

Can ZnO/Cu catalyst provide promising activity for glycerol direct dehydrogenation? A combined density functional theory and coverage-dependent microkinetics study

Non-oxidative dehydrogenation (NODH) reaction of glycerol is a perfect atom economical technical route to produce higher-value 1,3-dihydroxyacetone (DHA). Cu-based catalyst (especially ZnO/Cu system), is known as active species for alcohol dehydrogenation, which may be also promising one for glycerol NODH. In this study, we combine coverage-dependent free energy profile using first-principle calculation, and microkinetic model, to investigate the NODH of glycerol on the ZnO/Cu(111) surface, and a detailed comparison is made with Cu (111) surface. The coverage-dependent microkinetic model takes into account the lateral adsorbate–adsorbate self-interactions and cross-interactions, and their effect on binding energy of both intermediate and transition state. Besides, it guarantees the reaction kinetics is based on the coverage self-consistent between surface model and microkinetic result under practically reaction conditions. Compared with coverage-dependent kinetics simulation (20 %–30 %), coverage-independent model overestimates the DHA selectivity on Cu (111) (over 90 %). Our coverage-dependent kinetics simulation illustrates that both glycerol conversion and DHA selectivity are most determined by the first dehydrogenation step (OH bond scission) of glycerol on Cu (111). However, when ZnO cluster adsorbed on the Cu (111) surface, ZnO cluster promotes the electron transferring between glycerol and Cu sites, which accelerates OH bond scission process of glycerol. Under coverage-dependent microkinetic model, the turnover frequency and selectivity of DHA on ZnO/Cu(111) get much improvement compared with Cu (111). Finally, the superior of ZnO/Cu(111) is further proved by continuous stirred tank reactor simulation, where NODH of glycerol need shorter residence times or lower temperature to reach 100 % conversion, as well as keep higher DHA selectivity.

Optical absorption coefficient of a hydrogenic impurity in a surface quantum well

In this study, the first excited state binding energy and the linear, non-linear and total optical absorption coefficients (OAC) of a hydrogenic impurity in a surface quantum well (SQW) of the type vacuum/GaAs/AlxGa1-xAs are calculated as functions of the incident photon energy, the Al content and the well width using a variational method within the effective mass approximation. The results show that the first excited state energy and the linear, non-linear and total OAC are strongly influenced by variations in the well width, and only a slight, yet interesting, impact of the Al content is observed. A redshift in the extreme values of the linear, non-linear and total OAC is found for a SQW with fixed Al content and variable width, whereas no significant variation is observed in the reciprocal system of fixed width and variable Al content.

Accurate Simulation of Efimov Physics in Ultracold Atomic Gases with Realistic Three-Body Multichannel Interactions

We give a detailed and self-contained description of a recently developed theoretical and numerical method for the simulation of three identical bosonic alkali-metal atoms near a Feshbach resonance, where the Efimov effect is induced. The method is based on a direct construction of the off-shell two-body transition matrix from exact eigenfunctions of the embedded two-body Hamiltonians, obtained using realistic parameterizations of the interaction potentials which accurately reproduce the molecular energy levels. The transition matrix is then inserted into the appropriate three-body integral equations, which may be efficiently solved on a computer. We focus especially on the power of our method in including rigorously the effects of multichannel physics on the three-body problem, which are usually accounted for only by various approximations. We demonstrate the method for 7Li, where we recently showed that a correct inclusion of this multichannel physics resolves the long-standing disagreement between theory and experiment regarding the Efimovian three-body parameter. We analyze the Efimovian enhancement of the three-body recombination rate on both sides of the Feshbach resonance, revealing strong sensitivity to the spin structure of the model thus indicating the prevalence of three-body spin-exchange physics. Finally, we discuss an extension of our methodology to the calculation of three-body bound-state energies.

The influence of spin-spin interaction on high partial wave Feshbach resonance in ultracold 23Na -87Rb system.

In this paper, we investigate the Feshbach resonances of high partial waves and the influence of spin-spin (S-S) interaction on ultracold scattering processes. Taking the Na23- Rb87 system as an example, we plot the variations of weakly bound state energy and elastic scattering cross section with magnetic field and with collision energy. We find that the number of splittings in high partial wave Feshbach resonances does not strictly conform to the expected l + 1 (l is rotational angular momentum), and the deviation is attributed to the influence of bound states in other channels coupled by S-S interaction. For different ml (the projection of l on the external magnetic field direction), the effects of S-S interaction lead to different scattering patterns in the incident channels. These results reveal the complex features of ultracold scattering processes in high partial waves caused by S-S interaction.

PDM-Coulombic effects of non-inertial cosmic string on a Klein-Gordon oscillator

This paper addresses the problem of a three-dimensional Klein-Gordon oscillator with position-dependent mass in a non-inertial cosmic string background. We provide solutions to this problem and analyze the eigensolutions, considering the influence of non-inertial effects and the presence of position-dependent mass (PDM) on the eigenvalues. Expressions are obtained for the bound state energies and wave functions.

Optical properties of a quantum dot confined in inverse square root truncated exponential potential under varied conditions of temperature, hydrostatic pressure, and electric/magnetic fields

In this study, we comprehensively investigate the effects of temperature, hydrostatic pressure, linear electric, and uniform magnetic fields on the electronic and optical properties of a quantum dot confined by an inverse square root truncated exponential potential. The bound state energy eigenvalues and corresponding normalized wave functions are calculated through the numerical solution of the Schrödinger equation using the Numerov method. We formulate the effective potential, which depicts the interaction of an electron with semiconductor atoms, as a function of external parameters, including temperature, hydrostatic pressure, and electric/magnetic fields. We elucidate how variations in the effective potential, induced by changes in these external parameters, affect electronic and optical observables.

Robust topological bound states in the continuum in a quantum Hall bar with an anti-dot

Bound states in the continuum (BICs) are quantum states with normalizable wave functions and energies that lie within the continuous spectrum for which extended or dispersive states are also available. These special states, which have shown great applicability in photonic systems for devices such as lasers and sensors, are also predicted to exist in electronic low-dimensional solid-state systems. The non-trivial topology of materials is within the known mechanisms that prevent the bound states to couple with the extended states. In this work we search for topologically protected BICs in a quantum Hall bar with an anti-dot formed by a pore far from the borders of the bar. The bound state energies and wavefunctions are calculated by means of the Recursive S-Matrix method. The resulting bound state energies coexist with extended states and exhibit a pattern complimentary to the Hofstadter butterfly. A symmetry-breaking diagonal disorder was introduced, showing that the BICs with energies far from the Landau levels remain robust. Moreover, the energy difference between consecutive BICs multiplied by the anti-dot perimeter follows the same curve despite disorder. Finally, a BIC-mediated current switching effect was found in a multi-terminal setup for zero and finite temperature, which might permit their experimental detection.

Impact of electronic correlation on strong laser-induced bound-state transitions.

Electron correlation (EC) plays a crucial role in all multi-electron systems and dynamic processes. In this work, we focus on strong laser-induced bound-bound transitions (BBT), which are fundamental to optical absorption measurements. We use the helium atom, the simplest two-electron system, as our test case, utilizing the ab initio code package HeTDSE. We examined the bound state energy levels, transition dipole moments (TDMs), and the dynamics of strong laser-induced BBT, both with and without considering EC. Our results indicate that EC significantly impacts the energy levels of the bound states and the TDMs. These effects collectively influence the transition dynamics of the excited states. Although EC does not alter the quantum transition pathways between resonance states, it generally increases the probability of resonance transitions in most cases. Our findings provide a quantitative description of EC in laser-induced BBT.

Fano resonances in tilted Weyl semimetals in an oscillating quantum well

Considering the low-energy model of tilted Weyl semimetal, we study the electronic transmission through a periodically driven quantum well, oriented in the transverse direction with respect to the tilt. We adopt the formalism of Floquet scattering theory and investigate the emergence of Fano resonances as an outcome of matching between the Floquet sidebands and quasi-bound states. The Fano resonance energy changes linearly with the tilt strength suggesting the fact that tilt-mediated part of quasi-bound states energies depends on the above factor. Given a value of momentum parallel (perpendicular) to the tilt, we find that the energy gap between two Fano resonances, appearing for two adjacent values of transverse (collinear) momentum with respect to the tilt direction, is insensitive (sensitive) to the change in the tilt strength. Such a coupled (decoupled) behavior of tilt strength and the collinear (transverse) momentum can be understood from the tilt-mediated and normal parts of the quasi-bound state energies inside the potential well. We vary the other tilt parameters and chirality of the Weyl points to conclusively verify the exact form of the tilt-mediated part of the quasi-bound state energy that is the same as the tilt term in the static dispersion. The tilt orientation can significantly alter the transport in terms of evolution of Fano resoance energy with tilt momentum. We analytically find the explicit form of the bound state energy that further supports all our numerical findings. Our work paves the way to probe the tilt-mediated part of quasi-bound state energy to understand the complex interplay between the tilt and Fano resonance.

Adsorption of Water on Vacancy Defective h-BN Bilayer at B and N Sites

<>Two dimensional (2D) materials are used to manufacture the various gadgets. Their properties are therefore appealing. In the present work, we have studied the structural, electronic, and magnetic properties of 2D bilayer hexagonal-Boron Nitride (h-BN), single B vacancy defect on h-BN (B-hBN), single N vacancy defect on h-BN (N-hBN), water adsorption; on B-hBN (w-B-hBN) and on N-hBN (w-N-hBN), materials by spin-polarized density functional theory (DFT) methods employing Quantum ESPRESSO (QE) computational tools. The structural stability of the h-BN, B-hBN, N-hBN, w-B-hBN, & w-N-hBN materials has been investigated by determining their minimum ground state energy and binding energy, and found that they are stable materials. The pristine h-BN bilayer supercell structure is also found to be more compact than other defective configurations. By analyzing the band structures and density of states (DoS) plots of these materials, we have examined their electronic properties, and found that pristine h-BN has a broad bandgap, whereas B-hBN, N-hBN, w-B-hBN, & w-N-hBN exhibit semiconducting nature. The DoS and partial density of states (PDoS) computations of the considered materials are used to study their magnetic properties. It is found that pristine h-BN is a non-magnetic, and B-hBN, N-hBN, w-B-hBN & w-N-BN are magnetic materials. Therefore, vacancy defects on pristine h-BN, and water adsorption on vacancy defected h-BN materials cause it to change from non-magnetic to magnetic. They could find use in the domain of device applications.

Relativistic energies for the q-deformed Scarf potential with Feynman path integrals formulation

In this paper, the Dirac equation with the q-deformed Scarf potential for spin symmetry is solved for an arbitrary spin-orbit quantum number κ, in the presence of Coulomb-like potential tensor. Using the Feynman path integral formalism and the Pekeris approximation of the centrifugal term, we obtain the bound state energy eigenvalues and the associated spinor of the Dirac particle. Furthermore, this method is used to determine the spectrum of two diatomic molecules Li 2(61Π u ) and KRb(B −1Π). The obtained results are compared to the experimental and numerical ones.

Exploring the potential of Mbenes in energy storage

MBene, a layered metal boride similar to MXene, has garnered significant attention in recent times. Nevertheless, there is still a lack of comprehensive understanding regarding their structure and properties, necessitating further research and investigation. In this study, theoretical calculations were employed first to study the binding energy, band structures and density of states of three MBenes, namely MoB, MgB2, and ZrB2, providing insights into their electronic characteristics. In addition, open circuit voltage (OCV) and adsorption energy were also conducted using the three MBenes as cathode materials for zinc ion batteries, indicating their low ion migration barrier and potential in energy storage application. Subsequently, MoB, MgB2, and ZrB2 were experimentally synthesized using etching or exfoliation method and utilized as cathode materials for zinc ion batteries. Results demonstrates that the specific capacity of MoB is 60 mAh g-1 at 0.1 A g-1. Systematic investigation including kinetics simulation and ex situ XRD suggests the cation insertion mechanism of the MoB electrodes. Building upon these findings, attempts were made to enhance the performance of MoB through the incorporation of 1 T-MoS2 composites, urea molecular intercalation. Notably, the modified composite exhibited a specific capacity exceeding 150 mAh g-1 at 0.1 A g-1, with a stable Coulombic efficiency of 100% after 100 cycles. This study provides novel directions and insights for the research of MBene in the context of aqueous zinc-ion batteries.

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

Customized carbon dots as a fluorescent sensor for detecting paraquat through enhanced excited state binding energy

A novel fluorescent sensor utilizing customized carbon dots (CDs) has been developed for the rapid and efficient detection of the herbicide paraquat. The 4,4′-diamino-2,2′-stilbenedisulfonic acid (DSD acid) functionalized CDs (DSD-CDs) were synthesized by a hydrothermal method using citric acid and L-cysteine as precursors, followed by amidation with DSD acid. The resultant DSD-CDs exhibited bright blue fluorescence upon UV excitation. The fluorescence of the functionalized carbon dots was effectively quenched by paraquat, following a static quenching mechanism as confirmed by fluorescence lifetime measurements. Interestingly, the mechanism study revealed that the excited-state of the DSD-CDs could interact effectively with paraquat, resulting in stronger fluorescence quenching compared to the ground-state. The sensor showed high sensitivity, selectivity, and stability, with a wide linear range of 0.01 ∼ 2 mg/L (R2 = 0.997) and a low detection limit of 0.003 mg/L. The developed fluorescent sensor demonstrated exceptional potential for paraquat detection in actual samples, encompassing blood, urine, soybean, and river water, with recovery rates exceeding 83 % and relative standard deviations (RSD) below 10 %. This underscores its practical utility in environmental protection and clinical testing applications.

Solutions of the Schrödinger equation with velocity-dependent potentials:a study on Kratzer, Mie and Hulthen potentials

The effect of isotropic velocity-dependent potentials on the bound state energy eigenvalues of the Kratzer, Mie and Hulthen potentials is obtained for any quantum states in the presence of constant form factor εr=γρ0. The corresponding energy eigenvalues and eigenfunctions are determined and tabulated for a set of finite quantum numbers n and l in the framework of the well-known Nikiforov-Uvarov method.

Computational method on highly efficient D-π-A-π-D-based different molecular acceptors for organic solar cells applications and non-linear optical behaviour

Eight molecular structures (BT-A1 to BT-A8) with high-performance non-fullerene acceptor (NFA) were selected for organic solar cells (OSCs) and non-linear optical (NLO) applications. Their electronic, photovoltaic (PV) and optoelectronic properties were tuned by adding powerful electron-withdrawing groups to the acceptor (A) of the D-π-A-π-D structure. Using time-dependent density functional theory (TD-DFT) techniques, based on the laws of quantum chemical calculations, the absorption spectra, stability of the highest and lowest-energy molecular orbitals (HOMO/LUMOs), electron density, intramolecular charge transfer (ICT), transition density matrix (TDM), were examined. The binding energy (Eb) and density of states (DOS) were probed to realize the optoelectronic analysis of the structures BT-A1 to BT-A8. Noncovalent interactions (NCIs) based on a reduced density gradient (RDG) were used to describe the nature and strength of D-A interactions in the molecules BT-A1 to BT-A8. The new refined molecules BT-A1 to BT-A8 exhibited strong absorbance bands between 408–721 nm and high electron transfer contribution (ETC) ranges between 87–96 %, along with the smallest excitation energies (Ex) between 1.71–3.55 eV in the solvent dichloromethane. Dipolar moment strengths ranging from 0.38 to 4.72 Debye in both the excited and ground states have determined with good solubility properties of BT-A1 to BT-A8 in polar solvent. Highly effective charge mobilities and prevention of charge recombination have been demonstrated by the electron (0.18–0.41 eV) and hole RE values (0.13–0.89 eV) for the new compounds. Power conversion efficiencies (PCE) of BT-A1 to BT-A8 were nearly the same because of better outcomes compared to the molecules in the BT. Compared to poly[4.8-bis(5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b: 4,5-b']dithiophene-2,6- diyl-alt-(4–2-ethylhexyl)-3-fluorothieno[3,4-b]thiophene-)-2-carboxylate-2–6-diyl)] (PTB7-Th), the open circuit voltages (Voc) of compounds BT-A1 to BT-A8 were ranged from 1.52 to 2.13 eV. The polarizability (α) and hyperpolarizability (β) of the molecules BT-A1 to BT-A8 were used to determine the non-linear optical (NLO) properties. The results showed that BT-A2, BT-A6 and BT-A7 have good NLO activity. This computational analysis demonstrates the superiority of the molecules with NFA. Hence the compounds are advised for the use in production of high-performance OSCs and NLO activity.

Investigation of bound state energy spectra for fermionic particles in the presence of ultra generalized exponential hyperbolic potential model

By considering the ultra generalized exponential hyperbolic potential, which covers many potential types, the solutions of the Dirac equation with spin/pseudo-spin symmetric limits are achieved. In both approaches, the relation giving the bound state energy eigenvalues is obtained in a closed form. By using these relations, the energy values are calculated numerically for both symmetry cases via the software program. In addition, it has been identified how the bound state energy eigenvalues depend on the parameters. Besides, the energy equations for the Schrödinger and Klein–Gordon particles in the limit states are derived.

Quantum Field Theory for Multipolar Composite Bosons with Mass Defect and Relativistic Corrections

Atomic high-precision measurements have become a competitive and essential technique for tests of fundamental physics, the Standard Model, and our theory of gravity. It is therefore self-evident that such measurements call for a consistent relativistic description of atoms that eventually originates from quantum field theories like quantum electrodynamics. Most quantum metrological approaches even postulate effective field-theoretical treatments to describe a precision enhancement through techniques like squeezing. However, a consistent derivation of interacting atomic quantum gases from an elementary quantum field theory that includes both the internal structure as well as the center of mass of atoms, has not yet been addressed. We present such a subspace effective field theory for interacting, spin carrying, and possibly charged ensembles of atoms composed of nucleus and electron that form composite bosons called cobosons, where the interaction with light is included in a multipolar description. Relativistic corrections to the energy of a single coboson, light-matter interaction, and the scattering potential between cobosons arise in a consistent and natural manner. In particular, we obtain a relativistic coupling between the coboson’s center-of-mass motion and internal structure encoded by the mass defect. We use these results to derive modified bound-state energies, including the motion of ions, modified scattering potentials, a relativistic extension of the Gross-Pitaevskii equation, and the mass defect applicable to atomic clocks or quantum clock interferometry. Published by the American Physical Society 2024