The accelerating demand for energy, coupled with the ongoing depletion of conventional energy resources and environmental problems, poses a critical challenge to the scientific community. Addressing this challenge requires the development of innovative materials capable of generating, converting, storing, and utilizing energy in ways that are both sustainable and environmentally benign. Understanding these complex systems—spanning diverse phenomena and interacting across multiple spatial (from atomic to macroscopic) and temporal (from femtoseconds to years) scales—demands an integrated scientific approach. While experimental research remains essential in uncovering the behavior of energy materials, especially under harsh environmental conditions, many microscopic-scale mechanisms remain poorly understood. This is where molecular-level computational simulations can play an important role. Advances in computer molecular sciences now offer powerful methods for probing the structure, dynamics, and reactivity of materials at the atomic and molecular levels, complementing experimental findings and offering predictive insights. In particular, molecular simulations—encompassing static modeling, molecular dynamics, and Monte Carlo methods—enable the exploration of energy materials under various conditions. These approaches can operate across quantum, classical, and coarse-grained frameworks, each providing valuable perspectives on intra- and intermolecular forces. Quantum mechanical methods reveal critical details of electronic structure, which underpin macroscopic properties and device performance, while atomistic and coarse-grained simulations offer scalable insights into larger systems and longer-time-scale processes. To fully capture the multiscale nature of energy materials, there is a growing need to integrate particle-based methods with continuum models through multiresolution and multiscale approaches. Such hybrid strategies promise to deepen our understanding of the fundamental phenomena governing the behavior of materials in real-world energy and environmental applications.This Special Issue aims to highlight recent advances in atomic-scale simulation methods and their application to energy materials science. Contributions demonstrate how computational tools provide crucial insights into the design, characterization, and optimization of materials for a sustainable energy future.
Coastal dune systems are dynamic and vulnerable landforms that provide key ecological, geomorphological and protective functions along the Bulgarian Black Sea coast. Despite their importance, their conservation status remains insufficiently quantified, particularly under the microtidal and fetch-limited conditions characteristic of the Black Sea. This study introduces the Eco-Geomorphological Dune Value Index (EGDVI), a multi-criteria assessment framework integrating 31 indicators across eight thematic categories, encompassing geomorphological, ecological, anthropogenic, legal and scientific dimensions. Unlike existing dune assessment approaches, the EGDVI combines these components within a single weighted and standardised scoring system, enabling a comprehensive and policy-relevant evaluation of dune systems. Indicator scores are derived from field surveys, high-resolution remote sensing data, GIS analysis and legislative sources and are weighted through structured expert elicitation. The EGDVI was applied to 16 dune systems along the Strandzha sector of the Bulgarian Black Sea coast. Total scores range from 154.0 to 364.5 (maximum 400), defining five classes of eco-geomorphological value. Four systems (25.0%) are classified as Very High Value (Class A), one (6.25%) as High Value (Class B), eight (50.0%) as Moderate Value (Class C), one (6.25%) as Low Value (Class D) and two (12.5%) as Degraded (Class E). At the regional scale, the mean EGDVI score (266.1) falls within the moderate-value class, indicating that transitional dune systems dominate along the Strandzha coast. The results demonstrate that the EGDVI provides a robust, transparent and reproducible framework for assessing both condition and conservation value. By explicitly incorporating governance and scientific dimensions alongside eco-geomorphological parameters, the index strengthens the science–policy interface and supports conservation prioritisation. The conceptual structure of the EGDVI is transferable to other microtidal and enclosed-sea coastal environments, provided that indicators are locally calibrated.
Read moreAbstract A modelling approach that combines a previously developed 2D continuum finite element model with machine learning to support the design and evaluation of corrosion-inhibiting coatings. The FEM simulates the leaching of corrosion inhibition pigments from an organic coating and the resulting protection of the metal surface. This is conducted for a system of aluminium alloy 2024-T3 with an active protective coating loaded with lithium carbonate particles. A generated dataset from FEM results was used to train ML models to predict inhibitor concentration and corrosion current density based on geometric and material input parameters. A feature importance analysis was conducted to identify the most influential input variables, providing insight into the factors controlling the achievement of corrosion inhibition. Furthermore, a blind test was performed using five unseen cases that were not involved in the training phase. Finally, the trained models were applied to explore their use in coating design.
This paper introduces the implementation of a few algorithms based on fuzzy logic to improve the performance of a "Fly-by-wire" (FBW) "Digital Flight Control System" (DCFS). These algorithms have been tested on a flight simulator type "FNPT II". This simulator was entirely developed at the Laboratory of Aerospace Engineering of the University of Bologna (Forlì site). The algorithms should be simple (reliable) and quick in order to avoid response delay. They should also bring a true advantage in the FBW system. The proposed solutions are on the active filtering of the inputs an adaptive tolerance implementation for the identification of faulty sensors and their deactivation. The field in which this study has demonstrated greater effectiveness is in SW filtering of input signals, where a simple and effective algorithm was implemented. Finally, extremely simple hardware techniques to reduce input noise are also described.
Read moreA method to perform the preliminary design of an impeller for an extremely high pressure ratio centrifugal compressor is introduced in this paper. The equations used are fully detailed and a design procedure is introduced. This design procedure required a GA (Genetic Algorithm) optimization to obtain an acceptable optimum result. It is demonstrated that a 8:1 compressor can be designed for a mass flow of 500 kg/h. This GA optimized initial design should be then be validated through CFD (Computational Fluid Dynamics) simulation and then tested on a test bench. However, the initial design phase is critical, since a CAD model of the impeller is needed to start the simulation process. In our case this initial phase couldn't be inspired by existing design, since none were found. Aircraft and Helicopter engines do not have the problem of turbo lag, since fan/propeller inertia eliminates this problem. On the contrary these engines necessitate of performance at altitudes (flight levels) much higher than automotive applications. Small turbochargers with high compressor ratio are not available on the market, so a special design is needed. © 2006-2015 Asian Research Publishing Network (ARPN).
Read moreAbstract Modern vehicle architectures increasingly rely on distributed electronic control units, advanced driver-assistance systems, and infotainment-driven design, creating unprecedented system-level interdependence. While these innovations improve comfort, connectivity, and nominal safety, their impact on long-term reliability and fleet-scale risk remains underexplored in current validation practices. This article presents a system-level, reliability-oriented reassessment of automotive design. Rather than focusing on subsystem optimization, it reframes safety as a lifecycle reliability challenge that extends beyond hardware and software correctness. A quantitative framework is proposed to evaluate reliability at national, continental, and global fleet scales, demonstrating that even very low failure probabilities become significant when deployed across large fleets. The study combines reliability modeling, fleet exposure estimation, and a comparison of automotive functional safety standards (ISO 26262 and ISO 21448) with aeronautical and railway certification practices. Results reveal gaps in failure budgeting, architectural segregation, and enforceable lifecycle reliability assurance. Based on these findings, a reliability-driven design framework is outlined, emphasizing architectural simplification, isolation of safety-critical domains, verified redundancy, and modular separation of nonessential systems. The framework aims to guide automotive innovation that balances advanced functionality with transparent, verifiable, and durable system reliability.
Read moreContinuous-variable quantum key distribution (CVQKD) using passive state preparation (PSP) offers low-cost, high-rate secure communication. However, the existing PSP-CVQKD scheme with a transmitted local oscillator has high photon leakage noise and poor stability, making it unsuitable for high-loss transmission. In this work, for the first time, we propose and implement a local local oscillator (LLO) CVQKD system using a self-referenced (SR) PSP scheme, and give a theoretical proof of the equivalence of the PSP and GMCS protocol using temporal-mode theory. By employing the novel self-referenced pilot scheme to achieve high-precision time-varying frequency and phase compensation algorithms, we significantly improve the system' s signal-to-noise ratio and stability. The system achieves a record-high asymptotic secret key rate of 10.34 Mbps over a free-space channel with up to 23.5 dB loss, while maintaining low excess noise and robust performance under turbulent conditions. This work establishes the feasibility of SR-LLO CVQKD, providing a practical pathway toward secure, high-rate quantum communication in realistic environments.
Read moreAbstract V6 engine architectures inherently suffer from geometric asymmetry and dynamic imbalance, particularly in 60-deg configurations with shared crankpins. Conventional solutions rely on split-pin crankshafts or auxiliary balance shafts, which increase mass, cost, and mechanical complexity. This paper investigates an alternative balancing strategy based on a flat-plane 0–180–0 crankshaft configuration combined with intentionally unequal reciprocating masses. An analytical formulation of the inertial force balance is developed to demonstrate how a tailored asymmetric mass distribution enables cancelation of first-order reciprocating forces and rocking moments, while significantly reducing second-order inertial effects. The analytical results are complemented by numerical investigations. Finite element analysis (FEA) is performed on a representative three-cylinder crankshaft model to evaluate stress distribution under low- and high-speed operating conditions, with von Mises stresses and fatigue safety margins assessed. In addition, a torsional vibration analysis based on an equivalent lumped-parameter model is conducted to evaluate the crankshaft dynamic response under harmonic excitation across the engine speed range. The combined results provide quantitative insight into the mechanical, dynamic, and noise, vibration, and harshness (NVH) behavior of a shared-crankpin 60-deg V6 engine employing unequal reciprocating masses. The proposed configuration achieves acceptable structural integrity and torsional vibration levels while preserving mechanical simplicity. However, due to the inherent uneven firing sequence of the 0–180–0 configuration, some NVH limitations persist, particularly in terms of torque pulsations and low-speed roughness.
Read moreHow land-use intensity (LUI) affects soil structure-dependent functions and organic matter (OM) quality in Patagonian wetland soils (Vegas) of southern Chile is an intriguing question. These wetland soils, which store large amounts OM and regulate water and nutrient fluxes, are increasingly exposed to intensification. While degradation of peatlands under drainage and conversion to agricultural activities is well documented, the long-term effects of contrasting LUI under intensification of livestock systems and peat extraction in southern Patagonia remain poorly understood. Research was conducted along a west–east climatic and aridity gradient in the Magallanes Region Chile. Four pairs of Vegas with contrasting LUI, low-and-high-intensity use of livestock and peat extraction sites were selected, spanning Histosols and Gleysols, including sedge meadows and Sphagnum peatlands. At each site, environmental conditions, vegetation inventory, and livestock management (stocking rate and density) were characterized. Soil structure-dependent functions were quantified from undisturbed cores collected at the surface horizon (5 cm) and the last horizon (~ 70 cm) before the appearance of glacial material or the water table. The water retention and shrinkage curves were measured, and from this, the bulk density (BD), air capacity (AC), plant available water (PAW), coefficient of linear extensibility (COLE), air permeability (Ka) were derived. The saturated hydraulic conductivity (ks), and anisotropy of air and water flows were quantified. The total and dissolved organic carbon and nitrogen (TC, TOC, IC, DOC, TN, TIN and TON), stable isotopes (¹³C, ¹⁵N), and ATR-FTIR spectroscopy. Most Vegas showed high OC (3,69-44%) with very high porosity (>80%), high shrinkage capacity, and strong deformation due to soil drying (COLE> 0.09), particularly in Histosols. and ks decrease with depth, especially in Sphagnum peatlands due to the OM decomposition and pore-size reduction. A soil structural shrinkage phase normally is presence, being often a residual and zero-shrinkage phases absent under low LIU. Anisotropy in fluid conduction was sporadic and more pronounced in the Gleysolic sites. OM quality varied strongly in the top and depth soils across sites. Sphagnum peatlands had the highest C:N ratios and high FTIR signatures of recalcitrant organic compounds, whereas sedge-dominated Vegas showed more similar spectral patterns. Depth profile declines in C:N and shifts in ¹³C and ¹⁵N abundances showing progressive OM decomposition and N enrichment. Unexpectedly, we found that high LUI did not deteriorate the structure-dependent functions. In several cases, more intensive but better managed systems displayed higher porosity, greater ks and Ka, and well-developed structural shrinkage phases. However, peat extraction in Sphagnum systems clearly damaged structural integrity. Results indicate that LUI effects are context dependent and that both low-intensity and over grazing for livestock production can be detrimental. A high LUI did not result in a marked deterioration of structure dependent soil functions, instead, it revealed a continuum of responses across the study sites. Recovery in structure-dependent soil functions were primarily associated with increased organic matter content, accompanied by a relative enhancement in organic matter quality. This implies that low land use intensity can be just as harmful without proper utilization and controlled use of natural resources.
Read moreSoil organic carbon (SOC) persistence is central to climate mitigation yet often framed by the debated concept of mineral-associated organic carbon (MAOC) saturation. At the microscale (MAOC,
Read moreThe increasing prevalence of drug-resistant microorganisms has prompted research into novel antimicrobial compounds, with 2-thiophene carboxylic acid thiourea derivatives showing promise for future therapeutic applications. However, the poor water solubility of these compounds limits their practical use. This study investigates the formation and characterization of inclusion complexes between 2-hydroxypropyl-β-cyclodextrin (HPβCD) and 2-thiophene carboxylic acid-halogenated (chlorine-, bromine-, and iodine-) thiourea derivatives, seeking to improve their physicochemical properties. The dynamic light scattering (DLS) measurements and UV-Vis spectroscopy provided information related to thiourea–HPβCD aggregates and stoichiometry. Solid-state inclusion compounds and physical mixtures were prepared in two different molar ratios (thioureas:HPβCD = 1:1 and 1:2), and the morphology of the resulting powders was observed by scanning electron microscopy (SEM). Thermogravimetry (TG) and differential scanning calorimetry (DSC) (TG-DSC) coupled analysis were used to analyze thermal profiles in the temperature range of 25 °C to 600 °C, while the spectral data obtained by Fourier transform infrared spectroscopy (FTIR) provided the characteristic vibrational bands of the pure guest molecules and data corresponding to the structural and chemical changes in the host–guest systems. The structural and thermal analyses revealed significant interactions between the host and thioureas molecules, with evidence of possible interactions involving two cyclodextrin molecules. The results demonstrate the presence of intermediate stoichiometry in the inclusion compounds, with possible enhancement of the therapeutic potential of these thiourea derivatives.
Read moreThe accelerating demand for energy, coupled with the ongoing depletion of conventional energy resources and environmental problems, poses a critical challenge to the scientific community [...].
Read moreThe disposal of solid waste has become one of the critical issues facing governments due to its environmental impact due to the difficulty of its decomposition. Electric cable waste (ECW) is one of these wastes. Its production increased in Iraq over time due to the demolition and reconstruction of residential and commercial homes. Therefore, reusing it in other industries, such as concrete technology, is a promising solution. Limited studies have studied the utilization of these local wastes as a replacement for natural sand in the short and long term. Therefore, the aim of this study is to investigate the properties of mortar incorporating recycled ECW as a partial replacement for sand. The fine aggregate (natural sand) was replaced by weight with ECW ranging from 0 to 25 % in the step of 5 %. Flow rate, as well as mechanical properties (compressive strength, flexural strengths, and density), were executed at 7, 28, and 360 days. It was found that the best performance was obtained at a replacement ratio of 5 % of ECW with mechanical strengths close to or slightly less than the reference sample and a 17 % reduction in density. However, regarding sustainability, it is possible to produce a lightweight structural mortar with a density lower than 1700 kg/m3 and a compressive strength of 36 MPa at 360 days when replacing the natural sand with 25 % ECW.
Read moreIn this paper we solve the elasticity problem of two elastic half spaces that are joined together over a region that does not differ much from a circle, i.e., the problem of an external planar crack leaving a nearly circular uncracked connection. The method we use is based on the perturbation technique developed by Rice (1985) for solving the elastic field of a crack whose front deviates slightly from some reference geometry. Quantities such as crack opening displacement and stress intensity factor are derived in detail to the first order of accuracy in the deviation of the shape of the connection from a circle. In addition, some results such as the crack face weight functions and Green's functions for a perfectly circular connection are also discussed under various boundary conditions at infinity. The formulae derived are used to study the configurational stability problem for quasistatic growth of an external circular crack. The results, derived when the crack front is perturbed from circular in a harmonic waveform and is subjected to axisymmetric loading, suggest that a perturbation of wavenumber higher than one is configurationally stable under all boundary conditions at infinity. The perturbation with wavenumber equal to one, which corresponds to a translational shift of the geometric center of the circular connection, turns out to be configurationally stable if any rotation in the remote field is suppressed and configurationally unstable if there is no such restraint.
Read more