Search Results (100)

Gut bacterial β-glucuronidase is an important molecular target in several therapeutic applications. β-glucuronidase inhibitors can effectively alleviate gastrointestinal toxicity caused by certain drugs. Licorice, a traditional Chinese medicine, harmonizes various herbs and mitigates the toxicity of hundreds of herbs. In this study, a comprehensive computational strategy was employed to evaluate four licorice flavonoids (liquiritigenin, isoliquiritigenin, liquiritin, and isoliquiritin) as potential Escherichia coli β-glucuronidase (EcGUS) inhibitors. Density functional theory was used to determine their geometries, thermal parameters, dipole moments, polarizabilities, and molecular electrostatic potentials. The inhibitory mechanisms of these four flavonoids on EcGUS were investigated using molecular docking, molecular dynamics simulations, and free energy calculations. The results show that all four flavonoids stably bind to EcGUS. Moreover, all molecules, except liquiritigenin, are potent and selective inhibitors of EcGUS. Further calculations suggest that isoliquiritin exhibits the strongest binding affinity for EcGUS among the four licorice flavonoids. Thus, isoliquiritin is a promising candidate for the development of EcGUS inhibitors. These findings will aid in designing and developing novel flavonoid-based inhibitors of EcGUS to alleviate gastrointestinal toxicity caused by drugs. Full article

Thermal relics with masses in the GeV to TeV range remain possible candidates for the Universe’s dark matter (DM). These neutral particles are often assumed to have vanishing electric and magnetic dipole moments so that they do not interact with single real photons, but the anapole moment, a static electromagnetic property whose features are akin to that of a classical toroidal solenoid, can still be non-zero, permitting interactions with single virtual photons. In some models, DM predominantly annihilates into charged standard model particles through a p-wave process mediated by the anapole moment. The anapole moment is also responsible for another interaction of interest. If a DM medium were subjected to an electric current, a DM particle whose anapole moment was aligned with the current would have lower energy than the state with an antialigned anapole moment. Given these interactions, if a collection of initially unpolarized DM particles were subjected to an electric current, then the DM medium would become partially polarized, according to the Boltzmann distribution. In such a polarized medium, DM annihilation into photons, a subdominant s-wave process realizable through higher order interactions, would be somewhat suppressed. If the local electric current existed during a time in which the DM begins to drop out of thermal equilibrium with the rest of the Universe, the suppressed annihilation could lead to a small local excess in the relic DM density relative to a current-free region. This mechanism by which the local DM density can be perturbed is novel. Using effective interactions to model a DM particle’s anapole moment and polarizabilities (responsible for s-wave annihilation into two photons), we compute the changes in the DM density produced by long- and short-lived currents around freeze out. If we employ the most stringent constraints on DM annihilation into two photons, we find that long-lived currents can result in a fractional change in the DM density on the order of ${10}^{-17}$ for DM masses around 100 GeV; for short-lived currents, this fractional change in local DM density is on the order of ${10}^{-23}$ for the same DM mass. Full article

A magic optical dipole trap (ODT) can confine atoms in the ground state and a highly excited state with the same light shifts, resulting in a long-range coherent lifetime between them, which plays an important role in high-fidelity quantum logic gates, multi-body physics and other quantum information. Here, we use a sum-over-states model to calculate the dynamic polarizabilities of the 6S_1/2 ground state and 46S_1/2 Rydberg state of Cs atoms and identify corresponding magic wavelengths and magic detunings for trapping the two states in the range of 900–1950 nm. Then, we analyze the robustness of the magic condition and the feasibility of the experimental operation. Furthermore, we estimate the trapping lifetime of Cs Rydberg atoms by considering different dissipation mechanisms, such as photon scattering and photoionization in the magic ODT. The photoexcitation and photoionization of Cs atoms under the action of three-step laser pulses are calculated by the rate equation. The presented results for magic-wavelength ODTs are of great significance for quantum information and quantum computing based on Rydberg atoms. Full article

In this paper, we investigate a Lyapunov trajectory tracking design method that incorporates a Schrödinger equation with a dipole subterm and polarizability. Our findings suggest that the proposed control law can overcome the limitations of certain existing control laws that do not converge. By integrating a quadratic performance index, we introduce an optimal control law, which we subsequently analyze for stability and optimality. We also simulate the spin-1/2 particle system to illustrate our results. These findings are further validated through numerical illustrations involving a 3D, 5D system, and a spin-1/2 particle system. Full article

Porphyrin complexes are of great importance due to their possible applications as sensors, solar cells and photocatalysts, as well as their ability to bind additional ligands. A valuable source of knowledge on their nature is their electric properties, which can be evaluated employing density functional theory (DFT) methods, supporting the experimental research. The present work aims at the application of small property-oriented basis sets in calculation of electric properties in transition metals, their oxides and test coordination complexes. Firstly, the existing polarized ZPol basis set for the first-row transition metals is modified in order to improve atomic polarizability results. For this purpose, optimization of the f-type polarization function exponent is carried out with respect to the value of average atomic polarizability of investigated metals. Next, both the original and the modified basis sets are employed in finite field CCSD(T) calculation of transition metal oxides’ dipole moments, as well as DFT calculation of polarizabilities in porphyrin–zinc and porphyrin–zinc–thiazole complexes. The obtained results show that the ZPol and ZPol-A basis sets can be successfully employed in the calculation of linear electric properties in large systems. The optimization procedure used in the present work can be employed for other source basis sets and elements, leading to new efficient polarized basis sets. Full article

We present a comprehensive computational study of UV/Vis absorption spectra of significant food colorants, specifically anthocyanins and curcumin tautomers, dissolved in polar protic solvents, namely water and ethanol. The absorption spectra are simulated using two fully polarizable quantum mechanical (QM)/molecular mechanics (MM) models based on the fluctuating charge (FQ) and fluctuating charge and dipoles (FQF$\mu$) force fields. To accurately capture the dynamical aspects of the solvation phenomenon, atomistic approaches are combined with configurational sampling obtained through classical molecular dynamics (MD) simulations. The calculated QM/FQ and QM/FQF$\mu$ spectra are then compared with experiments. Our findings demonstrate that a precise reproduction of the UV/Vis spectra of the studied pigments can be achieved by adequately accounting for configurational sampling, polarization effects, and hydrogen bonding interactions. Full article

Polyurethane (PU) materials are extensively utilized in power equipment. This paper introduces a comprehensive evaluation method that combines electromagnetics and computational chemistry based on the Density Functional Theory (DFT) to elucidate the impact of external electric fields on the molecular structure of PU during electrical contact. The study focuses on the microstructural and molecular energy changes in the hard (HS) and soft (SS) segments of PU under the influence of an electric field of uniform intensity. Findings indicate that the total energy of HS molecules decreases markedly as the electric field intensity increases, accompanied by a significant rise in both the dipole moment and polarizability. Conversely, the total energy and polarizability of the SS molecules decrease, while the dipole moment experiences a slight increase. Under the influence of a strong electric field, HS molecules tend to stretch towards the extremities of the main chain, leading to structural instability and the cleavage of hydroxyl O-H bonds. Meanwhile, the carbon chain of the SS molecules twists towards the center under the electric field, with no chemical bond rupture observed. At an electric field intensity of 8.227 V/nm, the HOMO-LUMO gap of the HS molecule narrows sharply, signifying a rapid decline in the molecular structure stability, corroborated by infrared spectroscopy analysis. These findings offer theoretical insights and guidance for the modification of PU materials in power equipment applications. Full article

The Coulomb coupling between transition densities of the pigments in photosynthetic pigment-protein complexes, termed excitonic coupling, is a key factor for the description of optical spectra and energy transfer. A challenging question is the quantification of the screening of the excitonic coupling by the optical polarizability of the environment. We use the equivalence between the sophisticated quantum chemical polarizable continuum (PCM) model and the simple electrostatic Poisson-TrEsp approach to analyze the distance and orientation dependence of the dielectric screening between chlorophylls in photosystem I trimers. On the basis of these calculations we find that the vacuum couplings $V_{mn}^{\left(0\right)}$ and the couplings in the dielectric medium $V_{mn}=f_{mn}{V}_{mn}^{\left(0\right)}$ are related by the empirical screening factor $f_{mn}=0.60+39.6\theta \left(\right|{\kappa }_{mn}|-1.17)exp(-0.56R_{mn}/\AA )$, where ${\kappa }_{mn}$ is the usual orientational factor of the dipole-dipole coupling between the pigments, $R_{mn}$ is the center-to-center distance, and the Heaviside-function $\theta \left(\right|{\kappa }_{mn}|-1.17)$ ensures that the exponential distance dependence only contributes for in-line type dipole geometries. We are confident that the present expression can be applied also to other pigment-protein complexes with chlorophyll or related pigments of similar shape. The variance between the Poisson-TrEsp and the approximate coupling values is found to decrease by a factor of 8 and 3–4 using the present expression, instead of an exponential distance dependent or constant screening factor, respectively, assumed previously in the literature. Full article

The electronic absorption spectral characteristics of cycloimmonium ylids with a zwitterionic structure have been analyzed in forty-three solvents with different hydrogen bonding abilities. The two ylids lack fluorescence emission but are very dynamic in electronic absorption spectra. Using the maximum of the ICT band, the goal was to establish an accurate relationship between the shift of the ICT visible band and the solvent parameters and to estimate two of the descriptors of the first (the) excited state: the dipole moment and the polarizability. Two procedures were involved: the variational method and the relationships of the Abe model. The results indicate that the excited state dipole moment of the two methylids decreases in the absorption process in comparison with the ground state. The introduction of a correction term in the Abe model that neglects the intermolecular H-bonding interactions leads to a more accurate determination of the two descriptors. The strong solvatochromic response of both ylids has been further applied in distinguishing the solvents as a function of their specific parameters. Principal component analysis was applied to five selected properties, including the maximum of the charge transfer band. The results were further applied to discriminate several binary solvent mixtures. Full article

Perylenetetracarboxylic diimide (PTCDI) is an n-type organic semiconductor molecule that has been widely utilized in numerous applications such as photocatalysis and field-effect transistors. Polarizability and dipole moment, which are inherent properties of molecules, are important parameters that determine their responses to external electric and optical fields, physical properties, and reactivity. These parameters are fundamentally important for the design of innovative materials. In this study, the effects of external electric fields on absorption and fluorescence spectra were investigated to obtain the PTCDI parameters. The PTCDI substituted by an octyl group (N,N′-Dioctyl-3,4,9,10-perylenedicarboximide) dispersed in a polymethyl methacrylate (PMMA) matrix was studied in this work. The features of vibronic progression in the absorption spectrum were analogous to those observed in solution. The red shift of the absorption band caused by the Stark effect was mainly observed in the presence of an external electric field. Changes in parameters such as the dipole moment and polarizability between the ground and the Franck–Condon excited states of the PTCDI monomer were determined. The fluorescence spectrum shows a contribution from a broad fluorescence band at wavelengths longer than the monomer fluorescence band. This broad fluorescence is ascribed to the excimer-like fluorescence of PTCDI. The effects of the electric field on the fluorescence spectrum, known as the Stark fluorescence or electrofluorescence spectrum, were measured. Fluorescence quenching is observed in the presence of an external electric field. The change in the polarizability of the monomer fluorescence band is in good agreement with that of the electroabsorption spectrum. A larger change in the polarizability was observed for the excimer-like fluorescence band than that for the monomer band. This result is consistent with exciton delocalization between PTCDI molecules in the excimer-like state. Full article

Catalan’s SPP^N, a measure of solvent polarity/polarizability has been analysed in terms of molecular properties derived from computational chemistry. The results show that SPP^N correlates positively with the molecular dipole moment and quadrupolar amplitude and negatively with the molecular polarizability. These correlations are shared with Kamet and Taft’s π* and Reichardt and Dimroth’s E_T(30). Thus, one can associate the solvent polarity with non-specific interactions involving the permanent charges on solvent molecules. It is also noted that the opposite correlations, all three parameters increasing with increasing solvent polarity but decreasing with increasing solvent polarizability, creates an ambiguity in their use, for example, in linear free energy relationships. Full article

The transient electromagnetic method (TEM) is widely used in the exploration of mineral, petroleum, and geothermal resources due to its sensitivity to low-resistivity bodies, limited site constraints, and strong resistance to interference. In practical applications, the TEM often uses a long wire source instead of an idealized horizontal electric dipole (HED) source as the excitation source. This is due to the complex external conditions and the relatively large distance between the receiving zone and the transmitter source. Compared to the HED, the long wire source can provide a larger excitation current, generating stronger signals to meet the requirements of a higher signal-to-noise ratio or deeper exploration. It also produces longer-duration signals, thereby providing better resolution. Additionally, for the interpretation of TEM data, three-dimensional forward modeling plays a crucial role. However, the mature traditional TEM forward method is based on a simple, sometimes inappropriate model, as it is well established that the induced polarization (IP) effect is widely present in the deep earth, especially in oil and gas reservoirs. The presence of the IP effect results in negative responses in field data that do not conform to the traditional theoretical decay law of TEM, which can significantly impact data processing and inversion results. To address this issue, a TEM forward modeling method considering the IP effect based on the spectral element method (SEM) has been developed in this study. Firstly, starting from the Helmholtz equation satisfied by the time domain electric field, we introduce the Debye model with polarization information into the forward modeling by utilizing the differential form of Ohm’s law. As a result, we derive the boundary value problem for the time domain electric field that considers the induced polarization effect. Using Gauss–Lobatto–Legendre (GLL) polynomials as the basis functions, the SEM is employed to discretize the governing equations at each time step and obtain spectral element discretization equations. Then, temporal discretization equations are derived using the second-order backward Euler formula, and the linear system of equations is solved using the Pardiso direct solver. Finally, the electromagnetic responses at any time channel are obtained via SEM interpolation and numerical integration, thereby achieving three-dimensional TEM forward modeling considering the IP effect. The results indicate that this method can effectively reflect the spatial distribution of polarizable subsurface media. It provides valuable references for studying the polarization parameters of subsurface media and performing a three-dimensional inversion of TEM data considering the induced polarization effect. Full article

The greenstone belts of the Crixás-Goiás Domain are economically important due to significant epigenetic gold deposits and the potential for under-researched syngenetic deposits. The gold occurrences associated with the volcanogenic massive sulfide (VMS) deposits in the region are documented only in the volcanoclastic rocks of the Digo-Digo Formation, Serra de Santa Rita greenstone belt. The objective of this work is to discuss the efficiency of the induced polarization methods in the time and frequency domains for differentiating and identifying potentially mineralized zones in the exhalites associated with the VMS-type gold of the Digo-Digo Formation. Data were acquired using a multielectrode resistivity meter with the dipole–dipole array and 10 m spacing between electrodes, as well as different current injection times (250, 1000, and 2000 ms). After the electrical data processing and inversion, the sections were integrated into ternary red-green-blue and cyan-magenta-yellow models to highlight areas of high chargeability, low resistivity, and high metal factor (frequency domain) and, thus, map the higher potential zones to host polarizable metallic minerals. The geological–geophysical model elaborated from the correlation of electrical and surface geological data allowed us to identify four anomalous areas related to potential mineralized zones. The geological data confirm that two targets are associated with the geological contacts between metamafic and intermediate metavolcanic units and the exhalative horizon. One of the targets coincides with a sulfide-rich exhalative horizon (VMS), while the last target occurs in the occurrence area of metaultramafic rocks, where gold mineralization occurrences have not been previously described, being a promising target for future investigations. Full article

According to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set. This compound’s electrostatic potential, electrophilicity (ω), chemical potential (µ), chemical hardness (η), and maximum quantity of electronic charge transfer (Nmax) have all been carefully examined. The hyperconjugated electron interactions within the molecule that contribute to its stability were investigated using natural bond orbital analysis, in order to research the molecule’s chemically active areas. Additionally, reactivity descriptors were determined. The moment of the electric dipole, initial static hyperpolarizability values, and polarizability have been studied for the title compound. Full article

The applications of liquid crystals in the field of renewable, clean and sustainable technologies of energy storage are of utmost importance at present. This paper delves into dielectric spectroscopic studies of a weakly polar nematic liquid crystal (NLC) enriched with an anthraquinone dye. The primary objective is to assess the impact of increasing dye concentrations on various properties. Anthraquinone dye has been found to increase the dielectric permittivity of weakly polar NLC, leading to a 4.7-fold increase in dielectric anisotropy. Simultaneously, a reduction of around 11% in threshold and operating voltages of the NLC has also been recorded after using dye as the guest material. The added dipolar contributions provided by dye molecules have been attributed to this surplus permittivity. The NLC has been found to have an approximately 54% faster response to the applied field. The intrinsic polarization field of dye molecules accelerates nearby LC molecule reorientation, leading to a 56.5% faster fall time and a 29.8% faster rise time in a 3.0 wt% dye-doped LC cell. These experimental results have been validated via computational studies as well. The simulation results about dipole moment and polarizability provide robust support for our experimental results. Such composites evince their potential for energy storage and 5G communication technologies with adjustable impedance and permittivity. Full article