Chemical Potential Research Articles

The solvatochromic effect and dipole moment characteristics of 4-(2-iodo-phenoxymethyl)-6-methoxy-chromen-2-one (PM6C) and 4-(2-iodo-phenoxymethyl)-7-methoxy-chromen-2-one (PM7C) were examined at room temperature using absorption and emission spectra in a series of solvents with increasing polarity. Stokes shift obtained from spectral data is found to be bathochromic in nature for both the molecules, indicating π-π* transitions. The ground state and excited state dipole moments of PM6C and PM7C were determined by the means of Lippert-Mataga, Bakhshiev, Kawaski-Chamma-Viallet, and Reichardt's solvent polarity functions. Excited state dipole moments were found to be larger than the ground state dipole moment due to significant redistribution of the π-electron density in more polar excited state. Computational examination using the density functional theory (DFT) method validates the results calculated through solvent polarity functions. The HOMO and LUMO energy bands obtained by DFT approach are found be in good agreement with cyclic voltammetry data. The energy gap, chemical hardness (ɳ), chemical softness (s), ionization potential (IP), electron affinity (EA), electronegativity (χ), electrophilicity (ω), and chemical potential (µ) of the molecules were estimated using the values of HOMO and LUMO energy bands. The electrical conductivity and charge transport characteristics of the synthesized molecules are studied through A.C Impedance behaviour. This study gives comprehensive understanding of the molecules involvement in an optoelectronic device.

Abstract The thermodynamic properties of an ideal bosonic system composed of particles and antiparticles at finite temperatures are examined within the framework of a scalar field model. It is assumed that particle–antiparticle pair creation occurs; however, the system is simultaneously subject to exact charge (isospin) conservation. To implement this constraint, we first consider the system within the Grand Canonical Ensemble and then transform to the Canonical Ensemble using a Legendre transformation. This procedure provides a formally consistent scheme for incorporating the chemical potential at the microscopic level into the Canonical Ensemble framework. To enforce exact conservation of charge (isospin, N I ), we further analyze the thermodynamic properties of the system within the extended Canonical Ensemble , in which the chemical potential becomes a thermodynamic function of the temperature and conserved charge. It is shown that as the temperature decreases, the system undergoes a second-order phase transition to a Bose–Einstein condensate at the critical temperature T c , but only when the conserved charge is finite, N I = const ≠ 0. In a particle–antiparticle system, the condensate forms exclusively in the component with the dominant particle number density, which determines the excess charge. We demonstrate that the symmetry breaking of the ground state at T = 0 results from a first-order phase transition associated with the formation of a Bose–Einstein condensate . Although the transition involves symmetry breaking, it is not spontaneous in the strict field-theoretic sense, but is instead induced by the external injection of particles. Potential experimental signals of Bose–Einstein condensation of pions produced in high-energy nuclear collisions are briefly discussed.

When two molecular species with mutual affinity are mixed together, various self-assembled phases can arise at low temperature, depending on the shape of like and unlike interactions. Among them, stripes-where layers of one type are regularly alternated with layers of another type-hold a prominent place in materials science, occurring, for example, in the structure of superconductive doped antiferromagnets. Stripe patterns are relevant for the design of functional materials, with applications in optoelectronics, sensing, and biomedicine. In a purely classical setting, an open question pertains to the features that spherically symmetric particle interactions must have to foster stripe order. Here, we address this challenge for a lattice-gas mixture of two particle species, whose equilibrium properties are exactly determined by Monte Carlo simulations with Wang-Landau sampling, in both planar and spherical geometry and for equal chemical potentials of the species. Somewhat surprisingly, stripes can emerge from largely different off-core interactions, featuring various combinations of repulsive-like interactions with a predominantly attractive unlike interaction. In addition to stripes, our survey also unveils crystals and crystal-like structures, cluster crystals, and networks, which considerably broaden the catalog of possible patterns. Overall, our study demonstrates that stripes are more widespread than generally thought, as they can be generated by several distinct mechanisms, thereby explaining why stripe patterns are observed in systems as diverse as cuprate materials, biomaterials, and nanoparticle films.

Approaching drug release performance from mesoporous silica formulations by modeling of chemical potentials.

Based on the principle of corresponding states and using modern physical databases, the dependences of the isobaric coefficient of volumetric expansion on temperature, pressure, and chemical potential for water and argon were compared. These comparisons were made along the gas–liquid and liquid–solid state coexistence curves. It has been shown that there is a region of thermodynamic similarity for water and argon. However, there is also a region of thermodynamic parameters in which water has a number of thermodynamic anomalies. In particular, a loop of temperature dependencies of the isobaric coefficient of volumetric expansion gas–liquid and liquid–ice is observed. An anticorrelation of volume–entropy fluctuations on the line of phase transitions liquid–ice 1 h and two maxima on the line of phase transitions liquid–ice 1 h and liquid–ice V are also observed.

Unveiling the chlorinated aliphatic hydrocarbon contaminants sensing properties of the biphenylene network through DFT calculations.

Context: Demographic forecasts suggest that new cancer cases may reach 35 million by 2050, underscoring the need for innovative, regionally tailored control strategies. Mangroves have yielded multiple potential anticancer compounds in recent years; however, no bibliometric investigation of their role has been conducted. Aims: To provide a bibliometric overview of research on anticancer activity from mangroves. Methods: Keywords related to anticancer activity and mangroves to search the Scopus database were used. VOSviewer and Biblioshiny were used for further analysis. Results: Eighty-seven studies on cancer-associated mangroves were identified, with an annual growth rate of 9.89%. Publications have increased since 2005, reaching a peak in 2020. The top five countries and organizations in productivity were China, India, Indonesia, Malaysia, and Thailand. The top five affiliations were Guangdong Medical University, Shanghai Jiao Tong University, Sun Yat-Sen University, Wuhan University, and Guangdong University of Technology. Wu X, Liu J, Basyuni M, and Tang X were the most prolific authors. Five primary study themes emerged: antineoplastic activity, mangroves, apoptosis, cell proliferation, and protein expression. Conclusions: Recent results indicate a growing interest in the anticancer potential of mangrove bioactive chemicals, which regulate multiple protein expression signaling pathways. This increase in study emphasizes the significance of mangrove bioactive compounds in cancer research.

Chemical characterizations, antioxidant potential and antibacterial efficacy of propolis and postbiotic metabolites against gastrointestinal bacterial pathogens.

Induced long-term potentiation improves synaptic stability and restores network function in ALS motor neurons.

Chemical characterization, nutritional profile, and cytotoxicity potential of Amazonian Theobroma sylvestre Mart. fruits

New artificial neural network models for risk assessment of skin sensitization using amino acid derivative assay, KeratinoSens™, human cell line activation test and in silico structural alert parameter.

In vitro test battery for testing molecular initiating events in chemical-induced cholestasis.

The one-dimensional (1D) Hubbard model at zero magnetic field, h=0, and zero chemical potential, μ=0, and, thus, at the h=μ=0[SO(4)×U(1)]/Z2-symmetry point, is the paradigmatic quantum system for low-dimensional strongly correlated electron 1D Mott-Hubbard insulators. Studies relying on hydrodynamic theory and Kardar-Parisi-Zhang (KPZ) scaling have found that for the 1D Hubbard model at the h=μ=0 point, both spin and charge transports are for all temperatures T>0 that are anomalous superdiffusive. In this paper, we review recent results that correct the hydrodynamic theory and KPZ scaling prediction concerning the finite-temperature charge transport, as it is normal diffusive for all finite temperatures T>0. This failure of the hydrodynamic theory and KPZ scaling stems from the misleading assumption that the h=μ=0[SO(4)×U(1)]/Z2-symmetry point rather is a h=μ=0SO(4)-symmetry point. Such an assumption has ignored the quantum effects associated with the τ-translational U(1) symmetry beyond SO(4).

Natural peptides derived from plants have been an important source of medical substances for several decades. Due to their mechanism of action, chemical potential, and favourable side effect profile, these peptides represent a safer alternative to synthetic pharmaceutical treatments. In this study, we report the discovery of a natural peptide derived from the Brassica napus (Canola) proteome that exhibits high functional similarity to an artificial intelligence (AI)-generated peptide that is designed to bind to the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike 1 (S1) protein receptor-binding domain (RBD) region. The results of a series of experiments including molecular docking simulations, as well as binding and inhibition assays suggest that the natural peptide exhibits functions similar to those of the AI-generated peptide in binding to the RBD region and disrupting its interaction with the human host receptor angiotensin-converting enzyme 2 (ACE2). This study demonstrates the potential of AI-designed peptides to facilitate the identification of natural peptides with similar functional properties.

Honey is a natural product of high nutritional and therapeutic value, whose biological properties are closely linked to its botanical origin and chemical composition. This study aimed to characterize avocado honey in terms of botanical origin, physicochemical parameters, phenolic content, antioxidant activity, chemical profile by LC-MS/MS, and antibacterial potential. Melissopalynological analysis revealed 86.21% avocado pollen, allowing classification as monofloral honey. The sample presented amber color and a high total phenolic content (269.79 ± 1.10 mg GAE 100 g−1), values higher than those commonly reported for Brazilian and international honeys. Antioxidant activity, assessed by the DPPH method, confirmed the strong radical-scavenging capacity, consistent with the phenolic profile identified (EC50 10.250 ± 0.003 mg mL−1). LC-MS/MS analysis allowed the annotation of nine compounds, including caffeine, scopoletin, abscisic acid, and vomifoliol, compounds associated with antioxidant, anti-inflammatory, and metabolic regulatory activities. Although no antibacterial effect was detected against the tested oral bacterial strains, the results highlight the chemical diversity and functional potential of avocado honey. Overall, the findings reinforce the bioactive potential of avocado honey, particularly due to its strong antioxidant capacity and diversity of metabolites, supporting its value as a natural resource of nutritional and therapeutic interest.

Understanding nanoparticle phase behavior under reactive conditions is critical for rational catalyst design in sustainable energy technologies. Yet, the phase transformations of multielement catalytic solids remain poorly understood, particularly when accompanied by compositional changes in reactive environments. Using iron carbide (FexCy) as a model system, we investigate size-dependent phase stability and transformation kinetics across various chemical environments relevant to Fischer-Tropsch synthesis. By integrating nanoscale thermodynamics and kinetics into a unified theoretical framework, we construct comprehensive phase diagrams that explain the anomalous predominance of the χ-Fe5C2 phase and the rarity of the Fe7C3 phase─a longstanding puzzle in heterogeneous catalysis. Located at the intersection of all other phase stability regions across a broad range of carbon chemical potentials and particle sizes, χ-Fe5C2 functions as a central hub, facilitating transitions among various iron carbide phases, and has relatively low formation kinetic barriers from neighboring phases. In contrast, Fe7C3 is thermodynamically stable and kinetically favorable only within a very narrow range (approximately 0.03 eV) of carbon chemical potential at relatively large particle sizes. Our theoretical predictions, rigorously validated through precisely designed phase transformation experiments, reveal how nanoscale effects fundamentally govern phase selectivity and transformation pathways in iron carbides. This integrated approach provides mechanistic insights into the in situ formation and interconversion of catalytically active phases and establishes a general framework for predicting and manipulating phase behavior in complex multielement nanocatalysts for carbon-neutral fuel production and environmental applications.

The rapid advancement of micro/nano-electromechanical systems (MEMS/NEMS) and precision manufacturing has fundamentally challenged traditional friction theories at the nanoscale. Classical continuum models fail to capture energy dissipation mechanisms at the atomic level, which are influenced by interfacial phenomena such as electron transfer, charge redistribution, and energy level realignment. Density functional theory (DFT), renowned for its accurate description of ground-state properties in many-electron systems, has emerged as a key tool for uncovering quantized friction mechanisms. By quantifying potential energy surface (PES) fluctuations, the evolution of interfacial charge density, and dynamic electronic band structures, DFT establishes a universal correlation between frictional dissipation and electronic behavior, transcending the limitations of conventional models in explaining stick–slip motion, superlubricity, and non-Amonton effects. Research breakthroughs in the application of DFT include characterizing frictional chemical potentials, designing heterojunction-based superlubricity, elucidating strain/load modulation mechanisms, and resolving electronic energy dissipation pathways. However, these advances remain scattered across interdisciplinary studies. This article systematically summarizes methodological innovations and cutting-edge applications of DFT in computational tribology, with the aim of constructing a unified framework for carrying out the “electronic structure–energy dissipation–frictional response” predictions. It provides a state of the art of using DFT to help design high-performance lubricants and actively control interfacial friction.

Bougainvillea spectabilis Willd. (B. spectabilis), A vibrant ornamental plant native to South America has recently garnered scientific interest due to its diverse phytochemical composition and potential biomedical applications. This study aimed to evaluate the chemical constituents, antioxidant properties, and in vitro cytotoxic effects of ethanolic and aqueous extracts derived from the flowers of B. spectabilis cultivated in Northern Cyprus. Extracts were prepared using Soxhlet extraction, followed by characterization through Fourier transform infrared spectroscopy (FTIR), gas chromatography–mass spectrometry (GC–MS), and nuclear magnetic resonance (NMR) spectroscopies, revealing the presence of various flavonoids, phenolics, and other bioactive compounds. Antioxidant activity was confirmed via 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging assays, correlating positively with total phenolic and flavonoid contents. Cytotoxicity was assessed using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assays on human umbilical vein endothelial cells (HUVECs) at 24, 48, and 72-h intervals. Both extracts exhibited no cytotoxic effects at tested concentrations, maintaining cell viability above 75%. Notably, a pronounced proliferative response was observed, particularly at 48 and 72 h, with ethanolic extract achieving a peak viability of 153%, to reflect metabolic activity more cautiously. These findings suggest that B. spectabilis flower extracts are not only biocompatible but may also possess pro-proliferative properties, underscoring their promise in regenerative medicine and endothelial cell research.Supplementary InformationThe online version contains supplementary material available at 10.1038/s41598-025-21892-9.

Abstract This paper introduces a 1-bit terahertz identification (THID) tag with a three-layer composite structure, comprising a hexagonal graphene loop, a Topas dielectric substrate, and a gold ground plane, designed for THz frequency applications. The graphene loop enables binary encoding logic (1) or (0) by modulating its chemical potential (0.8 or 0.0 eV) via DC bias. A distinct absorption peak occurs at 3.75 THz with near-100% absorption for logic (1) and 5% for logic (0). Simulations reveal a sharp reflection coefficient dip (0.1 for logic (1) against 0.99 for logic (0)) and a 225° phase difference, ensuring robust distinguishability. The tag’s polarization-insensitive response, validated for TE and TM waves, maintaining absorption stability under varying incidence angles (70% at θ inc = 70°). Parametric studies show that varying the graphene loop’s side length and width shifts resonance frequencies (2.36–5.1 THz) and optimizes absorption (82–100%). Multi-bit encoding (2-bit and 3-bit) is achieved by cascading tags with independent control of resonance frequencies via chemical potential adjustments. Multi-bit encoding is achieved by integrating multiple graphene loops on the same cell, each independently controlling distinct resonance frequencies (e.g., 2.33 THz and 5.1 THz for 2-bit; 1.9 THz, 3.1 THz, and 5.3 THz for 3-bit), enabling up to eight unique encoding states. Equivalent circuit models, optimized via particle swarm optimization, accurately replicate absorption responses with minimal error (0.18% for 1-bit, 0.6% for 2-bit, and 0.5% for 3-bit). The proposed THID tags demonstrate high absorption, tunable resonance, and scalability for advanced identification systems, offering significant potential for high-capacity, polarization-insensitive tagging applications in sensing and communication systems.

ABSTRACT Half‐cells have been employed to investigate the intrinsic electrochemical behavior of the cathode material, as the chemical potential of the alkali metal reference electrode remains relatively constant during discharge. However, in full cells, the discharge mechanism is anode‐dependent. Herein, a rechargeable nonaqueous sodium ion battery (SIB) is fabricated using tungsten trioxide (WO 3 ) nanopowder on a graphite substrate as the anode and a nickel‐hexacyanoferrate Prussian blue (PB) cathode to understand the dominant discharge mechanism. The battery cells are evaluated for reversibility and durability and exhibit reversible charge–discharge plateaus, confirming sodium‐ion intercalation/deintercalation in both electrodes. The sodium‐ion diffusion coefficient of 5.3 × 10 −13 cm 2 .s −1 calculated using electrochemical impedance spectroscopy (EIS) is consistent with a planar finite space diffusion mechanism. Cyclic voltammetry (CV) shows a broad reversible redox peak on the WO 3 anode, owing to its multiple valence states, also observed in potential versus differential capacitance (dQ/dV) and simulated density of states (DOS). The full cell demonstrates an open‐circuit voltage (OCV) of 2.2 V (charged), a discharge capacity of 79 mAh.g −1 at 0.1C rate, and retains 69% of its capacity after 500 cycles, indicating promising durability and reversibility for sodium‐ion storage. The charge carrier concentration (ccc), DOS, electrical and thermal conductivities, and chemical potential simulations for the charged and discharged phases, in both electrodes, reveal that the anode determines the shape of the discharge curve and the cathode the capacity of the cell. This study paves the way to predicting the behavior of a full cell, including cycling curve shape, process, dependencies, and thermal runaway.