Chemical Potential Research Articles

Tandem mass spectral metabolic profiling of 54 actinobacterial strains and their 459 mutants

Natural products encompass a diverse range of compounds with high impact applications in consumer care, agriculture and most notably, therapeutics. However, despite the expansive chemical repertoire indicated in genomic information of microbes, only a small subset can be obtained under laboratory conditions. To increase accessible chemical space and realize Nature’s full chemical potential, a multi-pronged genetic- and cultivation-based strategy has been employed to activate and upregulate natural product biosyntheses in native and heterologous strains. This data descriptor documents a characterized collection of 2,138 liquid chromatography-tandem mass spectrometry (LC/MS-MS) spectra of fermentation extracts from 54 native actinobacterial strains collected from soil and marine environments in Singapore, and their 459 activated mutants in 3 to 5 media. A total of 743 unique metabolites have been identified, with the activated mutants demonstrating an approximately 2-fold expansion in accessible chemical space over wild type strains. Interrogating this expanded chemical diversity with cheminformatic tools can provide direction for the discovery of novel natural products with desirable functional activity.

A reconfigurable ultra-wideband high-purity multimode terahertz OAM antenna array based on graphene and vanadium dioxide

A reconfigurable ultra-wideband multimode terahertz OAM antenna array based on graphene and vanadium dioxide (VO2) is presented in this paper. The uniform circular array (UCA) composed of circularly polarized (CP) antennas, which include a ring radiation patch, a parasitic patch, a perovskite substrate and an irregular VO2 ground plane. The radiation patch is covered with a layer of graphene, by changing the chemical potential of graphene, the working bandwidth and axial ratio bandwidth of the antenna can be changed. By changing the phase state of VO2 (metal state / insulation state) to control the working state of the antenna. The impedance bandwidth (IBW) of the CP antenna proposed is 115.09% (1.73–6.42 THz), the axial ratio bandwidth (ARBW) is 43.97% (2.36–3.69 THz). Using the CP antenna unit can simplify the complex feed network, and only feeding the equal amplitude and equal phase excitation can realize the vortex wave. Changing the number and rotation angle of the antenna unit can realize multimode vortex waves with the l= 0, ±1, ±2, ±3, the purity is approximately 1, respectively. The proposed UCA has excellent application prospect in the 6G communication.

Chemical characterization and biological potentials of the essential oil from the peel of the fruit of Citrus x sp

Considering the importance of essential oils, the study aimed to chemically characterize the peel essential oil of Citrus x sp, determine the phenolic compounds, verify the toxicity against Artemia salina, and test the anti-inflammatory, larvicides, and activities with molluscicides. The peel essential oil of Citrus x sp was extracted by the hydrodistillation technique. GC/MS shows that the major component of the essential oil is limonene (70.25%), observing similarity between the peel essential oil of the same species and between species of the same genus. The total phenolic was 19,25 EAT g-1. The essential oil showed anti-inflammatory, larvicide, and molluscicide potential, with EC50 = 400.05 mg L-1, LC50 = 20.26 μg mL-1 and LC90 = 87,50 μg mL-1, respectively. It did not show toxicity against Artemia salina. The results indicate that the chemical compounds of the peel essential oil of Citrus x sp, which are mostly monoterpenes, prove their wide biological activity, and their use is encouraged.

Computational Screening of T-Muurolol for an Alternative Antibacterial Solution against Staphylococcus aureus Infections: An In Silico Approach for Phytochemical-Based Drug Discovery.

Staphylococcus aureus infections present a significant threat to the global healthcare system. The increasing resistance to existing antibiotics and their limited efficacy underscores the urgent need to identify new antibacterial agents with low toxicity to effectively combat various S. aureus infections. Hence, in this study, we have screened T-muurolol for possible interactions with several S. aureus-specific bacterial proteins to establish its potential as an alternative antibacterial agent. Based on its binding affinity and interactions with amino acids, T-muurolol was identified as a potential inhibitor of S. aureus lipase, dihydrofolate reductase, penicillin-binding protein 2a, D-Ala:D-Ala ligase, and ribosome protection proteins tetracycline resistance determinant (RPP TetM), which indicates its potentiality against S. aureus and its multi-drug-resistant strains. Also, T-muurolol exhibited good antioxidant and anti-inflammatory activity by showing strong binding interactions with flavin adenine dinucleotide (FAD)-dependent nicotinamide adenine dinucleotide phosphate (NAD(P)H) oxidase, and cyclooxygenase-2. Consequently, molecular dynamics (MD) simulation and recalculating binding free energies elucidated its binding interaction stability with targeted proteins. Furthermore, quantum chemical structure analysis based on density functional theory (DFT) depicted a higher energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital (EHOMO-LUMO) with a lower chemical potential index, and moderate electrophilicity suggests its chemical hardness and stability and less polarizability and reactivity. Additionally, pharmacological parameters based on ADMET, Lipinski's rules, and bioactivity score validated it as a promising drug candidate with high activity toward ion channel modulators, nuclear receptor ligands, and enzyme inhibitors. In conclusion, the current findings suggest T-muurolol as a promising alternative antibacterial agent that might be a potential phytochemical-based drug against S. aureus. This study also suggests further clinical research before human application.

Lee–Yang edge singularities in QCD via the Dyson–Schwinger equations

We take the Dyson–Schwinger Equation approach of QCD for the quark propagator at complex chemical potential to study the QCD phase transition. The phase transition line of the (2+1)\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$(2+1)$$\\end{document}-flavor QCD matter in the imaginary chemical potential region is computed via a simplified truncation scheme, whose curvature is found to be consistent with the one at real chemical potential. Moreover, the computation in the complex chemical potential plane allows us to determine the location of the Lee–Yang edge singularities. We show explicitly that the critical end point coincides with the Lee–Yang edge singularities on the real μB\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\mu _{B} $$\\end{document} axis. We also investigate the scaling behavior of the singularities and discuss the possibility of extrapolating the CEP from a certain range of chemical potential.

Resolving intermediates during the growth of aluminum deuteroxide (Hydroxide) polymorphs in high chemical potential solutions

Aluminum hydroxide polymorphs are of widespread importance yet their kinetics of nucleation and growth remain beyond the reach of current models. Here we attempt to unveil the reaction processes underlying the polymorphs formation at high chemical potential. We examine their formation in-situ from supersaturated alkaline sodium aluminate solutions using deuteration and time-resolved neutron pair distribution function analyses, which indicate the formation of individual Al(OD)3 layers as an intermediate particle phase. These layers ultimately stack to form gibbsite- or bayerite-like layered heterostructures. Ex-situ characterization of the recovered precipitates using 27Al magic angle spinning nuclear magnetic resonance spectroscopy, Raman, X-ray diffraction, and scanning electron microscopy, suggests the presence of additional intermediate states, an amorphous compound bearing both tetrahededrally- and penta-coordinated Al3+. These observations reveal the complex pathways to form Al(OD)3 monolayers via either transient pentacoordinate species or amorphous-to-ordered transitions. The subsequent crystallization of admixed gibbsite/bayerite is followed by an Al(OD)3 monolayer attachment process.

Ultra-low-thickness, highly sensitive, and perfect-absorption THz refractive index and temperature sensors based on Tamm plasmon polaritons and Fabry-Perot resonators

In this paper, an ultra-low thickness with high sensitivity and perfect absorption based on the excitation of Tamm plasmon polaritons and Fabry-Perot resonance for sensing applications is presented. The sensor comprises a graphene sheet, a spacer layer, an analyte region, and a one-dimensional periodic stack of the dielectric and metal layers. The sensor’s performance is evaluated using the transfer matrix method under different conditions, including the presence of the graphene sheet and metallic layers of the periodic stack, a change in the chemical potential of the graphene sheet, the thickness of the layers, as well as the incident polarization and angle. The simulation results show that the presence of the graphene sheet causes stimulation of Tamm plasmon polaritons, and the presence of metal layers simultaneously increases the absorption and decreases the thickness of the sensor. The sensitivity of the sensor is 0.9667 THz/RIU (equivalent to 305 μm/RIU) with an absorption peak of 99.99 %. The use of silicon as the analyte allows the proposed structure to perform as a temperature sensor in the range of 1 THz, which results in a temperature sensitivity of 0.055 THz/°C (equivalent to 16.45 nm/°C). The proposed sensor has the advantages of extremely thin thickness, perfect absorption, high sensitivity, tunability, and fabrication-friendly structure. The proposed sensor has high potential for use in various sensing applications.

Generalized Einstein relations between absorption and emission spectra at thermodynamic equilibrium

We present Einstein coefficient spectra and a detailed-balance derivation of generalized Einstein relations between them that is based on the connection between spontaneous and stimulated emission. If two broadened levels or bands overlap in energy, transitions between them need not be purely absorptive or emissive. Consequently, spontaneous emission can occur in both transition directions, and four Einstein coefficient spectra replace the three Einstein coefficients for a line. At equilibrium, the four different spectra obey five pairwise relationships and one lineshape generates all four. These relationships are independent of molecular quantum statistics and predict the Stokes' shift between forward and reverse transitions required by equilibrium with blackbody radiation. For Boltzmann statistics, the relative strengths of forward and reverse transitions depend on the formal chemical potential difference between the initial and final bands, which becomes the standard chemical potential difference for ideal solutes. The formal chemical potential of a band replaces both the energy and degeneracy of a quantum level. Like the energies of quantum levels, the formal chemical potentials of bands obey the Rydberg-Ritz combination principle. Each stimulated Einstein coefficient spectrum gives a frequency-dependent transition cross-section. Transition cross-sections obey causality and a detailed-balance condition with spontaneous emission, but do not directly obey generalized Einstein relations. Even with an energetic width much less than the photon energy, a predominantly absorptive forward transition with an energetic width much greater than the thermal energy can have such an extreme Stokes' shift that its reverse transition cross-section becomes predominantly absorptive rather than emissive.

Shortbread cookies reformulation by raspberry powder enrichment: functional and sensory aspects

SummaryThe consumer is looking for foods that can satisfy the need to combine nutrition and well‐being, not only balanced in their composition but also endowed with properties that can improve, or at least maintain, a good state of health. The study aims to enrich the short‐crust pastry with raspberry powder, as a base for breakfast biscuits, increasing its antioxidant properties. Optimising the extent of integration with raspberry powder helped avoid interference with the cross‐linking process of the gluten mesh. The reformulation of shortbread cookies was compared with that of non‐enriched biscuits to define chemical composition, antioxidant potential, and sensory profile. A consumer test helped to evaluate the acceptability of the new formulations. The results indicate that the integration with the optimal identified percentage of raspberry powder, by‐products of juice production, represents an excellent matrix to increase the health properties of shortbread cookies, improving functionality and sensory acceptability.

An Inverse Cluster Expansion for the Chemical Potential

Interacting particle systems in a finite-volume in equilibrium are often described by a grand-canonical ensemble induced by the corresponding Hamiltonian, i.e. a finite-volume Gibbs measure. However, in practice, directly measuring this Hamiltonian is not possible, as such, methods need to be developed to calculate the Hamiltonian potentials from measurable data. In this work, we give an expansion of the chemical potential in terms of the correlation functions of such a system in the thermodynamic limit. This is a justification of a formal approach of Nettleton and Green from the 50’s, that can be seen as an inverse cluster expansion.

Different Aspects of Entropic Cosmology

We provide a short review of the recent developments in entropic cosmology based on two thermodynamic laws of the apparent horizon, namely the first and the second laws of thermodynamics. The first law essentially provides the change in entropy of the apparent horizon during the cosmic evolution of the universe; in particular, it is expressed by TdS=−d(ρV)+WdV (where W is the work density and other quantities have their usual meanings). In this way, the first law actually links various theories of gravity with the entropy of the apparent horizon. This leads to a natural question—“What is the form of the horizon entropy corresponding to a general modified theory of gravity?”. The second law of horizon thermodynamics states that the change in total entropy (the sum of horizon entropy + matter fields’ entropy) with respect to cosmic time must be positive, where the matter fields behave like an open system characterised by a non-zero chemical potential. The second law of horizon thermodynamics importantly provides model-independent constraints on entropic parameters. Finally, we discuss the standpoint of entropic cosmology on inflation (or bounce), reheating and primordial gravitational waves from the perspective of a generalised entropy function.

Condensate formation in a chiral lattice gas

Abstract We investigate the formation of condensates in a binary lattice gas in the presence of chiral interactions. These interactions differ between a given microscopic configuration and its mirror image. We consider a two dimensional lattice gas with nearest-neighbour interactions to which we add interactions involving favoured local structures that are chiral. We focus on favoured local structures that have the shape of the letter L and explore condensate formation through simulations and analytical calculations. At low temperature, this model can exhibit four different phases that are characterised by different periodic tiling patterns, depending on the strength of interactions and the chemical potential. When particle numbers are conserved, some of these phases can coexist. We analyse the structure and surface tension of interfaces between coexisting phases and determine the shapes of minimal free energy of crystalline condensates. We show that these shapes can be quadrilaterals or octagons of different orientation and symmetry.

Nonequilibrium dissolution behaviors and mass-transfer parameters for a CO2/heavy-oil system

CO2 nonequilibrium dissolution in heavy oil was thoroughly studied, and the relevant mass-transfer parameters were determined. Experiments were conducted at different scales, including a single ultrathin microfluidic channel and ultrathin bulk-phase cell. A continuum-scale simulator coupled with an external real-time programing command was developed to determine the mass-transfer parameters, including the intraphase effective diffusion coefficients and interphase nonequilibrium mass-transfer rates. The former were correlated with the solvent concentration and chemical potential of the system, while the latter were calculated using nonequilibrium chemical potential decay, which was correlated with the system pressure and free energy. The newly developed simulator was verified using literature data from various experimental scales, including PVT cells and microfluidics. The simulator incorporates the effect of nonequilibrium free energy on interphase mass transfer in quiescent molecular diffusion-dominated processes, providing a viable technique for accurately simulating continuum-scale mass transfer, particularly in solvent-based injection.

LP-39 Investigating the neurotoxic potential of endocrine disruptors chemicals through miRNA and pathway dysregulation

LP-39 Investigating the neurotoxic potential of endocrine disruptors chemicals through miRNA and pathway dysregulation

S05-03 The development of a human liver-based In Vitro test battery to detect liver steatotic potential of chemicals from various applicability domains

S05-03 The development of a human liver-based In Vitro test battery to detect liver steatotic potential of chemicals from various applicability domains

Reliability and relevance of the ES®-RHE model for in vitro skin irritation test application

IntroductionIn vitro methods have been widely used to assess adverse effects. Reconstructed Human Epidermis (RHE) poses as a fascinating test system employed to assess the dermal irritation hazard potential of chemicals. Although several RHE models are reported in the OECD Test Guideline No. 439, the OECD Document No. 220 encourages the scientific community to develop and validate new RHE test systems due to its relevance for socio-economic advancement. MethodsFollowing the criteria documented in the OECD No. 220, a blind study for skin irritation (OECD 439) was conducted employing the Minimum List of Reference Chemicals for Determination of Reproducibility and Predictive Capacity using ES®-RHE. Structural and functional characteristics were assessed alongside the prediction model. ResultsThe model has shown reproducibility of optical density and barrier function, similarly to internationally validated methods. Furthermore, it shows the cell layers' development and differentiation ability due to Cytokeratin14, Cytokeratin10, and filaggrin expression. The prediction model resulted in sensitivity, specificity and accuracy rates of 100, 70, and 77 %, respectively. ConclusionsThe ES®-RHE demonstrated reliability and relevance, with similar structural and functional characteristics comparable to internationally validated models, in addition to the accepted predictive capacity according to OECD required minimum criteria, thus confirming the suitability of the national ES®-RHE in the hazard prediction of dermal irritation based on OECD Test Guideline No. 439.

Performance parameters as a function of graphene’s chemical potential for SPR biosensor based on 2D materials

The present research analyze the performance parameters of a surface plasmon resonance (SPR) biosensor such as sensitivity, detection accuracy, quality factor, and combined sensitivity factor as a function of graphene chemical potential in a metal/2D material/graphene multilayer system. The attenuated total reflection of SPR was studied as a function of the number of graphene sheets for different 2D materials (ZnO, MoS2, MoSe2, WSe2, WS2) and calculated using the transfer matrix method. It was found that there is a critical value of the chemical potential for which the performance parameters change their behavior abruptly for all type of 2D materials used in the biosensor configuration; this chemical potential value is called critical chemical potential. Furthermore, the number of graphene sheets have a strong effect on the performance parameters. Finally, an analytical expression for the sensitivity was deduced, which allows to explain their behavior for the different 2D materials used in the SPR biosensor.

Green fabrication of silver nanoparticles with Syzygium aromaticum leaf extract: Characterization and applications as a biocontrol agent for multidrug resistant pathogens

The current study looks into the physical, chemical, and antimicrobial potential of the biogenic Silver Nanoparticles(AgNPs) using Syzygium aromaticum leaf extract.Synthesis parameters were altered to figure out optimum synthesis conditions. Optimum synthesis was observed with 9 mL of 1 mM silver nitrate and 1 mL leaf extract at 55 °C and pH 9 with 24 h incubation.Characterization was performed using UV–vis spectroscopy, X-ray diffraction, Transmission Electron Microscopy, Scanning Electron Microscopy, Fourier Transform Infrared, and Zeta Potential. Average particle size was found to be 37.5 nm. Nanoparticles synthesized exhibited strong antibacterial activity against tested multidrug-resistant pathogens(MDR) pathogens affirming their therapeutic potential.

Phenolic Constituents, Photoprotective Effect, and Antioxidant Capacities of Achillea ligustica All.

The present investigation was performed to figure out the chemical constituents and biological potential of polar extracts (AcOEt and BuOH) from Achillea ligustica, a medicinal species of the Asteraceae family. Liquid chromatography quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS) was utilized to conduct a preliminary analysis of the phytochemical profiles of the AcOEt and BuOH extracts. The analysis revealed the existence of twenty compounds in the AcOEt extract and twenty-two in the BuOH extract, classified into various types of secondary metabolites. Subsequently, the exudate from the plant yielded five flavonoids, including two 6-methoxyflavonols identified for the first time in this genus. The isolation of compounds from AcOEt and BuOH extracts was achieved through the combined use of column chromatography (silica gel and Sephadex LH-20) and preparative TLC chromatography. The structures have been elucidated using 1D and 2D NMR spectroscopy, alongside comparisons with research data. Our study measured the total phenolic and flavonoid contents and carried out a comprehensive range of antioxidant tests using DPPH, GOR, CUPRAC, reducing power, and O-phenanthroline assays. Both extracts exhibited considerable antioxidant potential and contained high levels of phenolic and flavonoid compounds. The photoprotective effect of the AcOEt and BuOH extracts was evaluated in vitro by measuring the sun protection factor. Both extracts exhibited a high capacity for UV radiation absorption. Consequently, this plant presents an intriguing prospect for future research focused on incorporating it into photoprotective cosmetic products and pharmaceutical formulations.

A tunable graphene dual mode absorber for efficient terahertz radiation absorption and sensing applications

This paper presents a novel plasmonic graphene absorber designed for the terahertz frequency range, utilizing a dual mode optical filter configuration. The absorber consists of a layered periodic array comprising gold, SiO₂ and graphene. Key components include a graphene disk and four strategically positioned graphene stripes on a SiO₂ substrate. An underlying gold layer enhances the absorption efficiency by serving as a reflector. The structure is numerically simulated using the 3D finite difference time domain (FDTD) method. A comprehensive parametric study has been conducted to optimize the absorber's performance. The simulation results demonstrate near perfect absorption at 4.16 THz and 5.88 THz. This innovative design enables efficient absorption of terahertz radiation due to the plasmonic resonance effects of the graphene components. Additionally, the absorption frequency can be dynamically adjusted by altering the chemical potential of graphene through applying an external bias voltage. The tailored geometry and material composition result in a compact absorber with high absorption values and tunability. Detailed performance analysis through numerical simulations demonstrates the absorber's potential for applications in sensing, imaging, and communication systems operating in the terahertz frequency range.