Potential Energy Research Articles

Enhancing energy efficiency in Bangladesh’s readymade garment sector: the untapped potential of LED lighting retrofits

Purpose Previous studies emphasized the substantial energy-saving potential of light emitting diode (LED) lighting systems, especially in the clothing industry. However, the specific quantification of energy conservation potential in industrial factories, particularly in Bangladesh’s readymade garment (RMG) sector, remains unexplored. The purpose of this study is to investigate the potential energy savings and efficiency improvements of lighting systems in Bangladesh’s RMG sector using LED technology. Design/methodology/approach Understanding and optimizing energy consumption is crucial in the RMG sector because this sector contributes significantly to the country’s export earnings. For this, an RMG factory was surveyed and possible lighting system retrofitting was estimated and compared. Findings The adoption of energy-efficient lighting options, particularly LED, could decrease the current lighting energy usage from 15% to 7.5% in Bangladesh. First, this study reveals, that the reduction of annual energy consumption was determined to be 18,220 kWh due to the retrofitting of the lighting system with LED tube. Second, it conducts real-time measurements to assess the suitability of in-building lighting systems, providing insights into the current scenario. Lastly, it evaluates the economic and environmental benefits of the proposed lighting system in the RMG industries. Due to the retrofitting of the lighting system, the reduction of equivalent CO2 gas emissions was found to be 119.896 tCO2. Originality/value For the first time, this study explored the potential for enhancing energy-efficient lighting system design through retrofitting in the RMG industry, with a focus on Bangladesh. By addressing these aspects, this study aims to contribute to the advancement of energy efficiency and conservation efforts in the RMG sector, ultimately fostering sustainable industrial development in Bangladesh and beyond.

Understanding melting behavior of aluminum clusters using machine learned deep neural network potential energy surfaces.

Deep neural network-based deep potentials (DP), developed by Tuo et al., have been used to compute the thermodynamic properties of free aluminum clusters with accuracy close to that of density functional theory. Although Jarrold and collaborators have reported extensive experimental measurements on the melting temperatures and heat capacities of free aluminum clusters, no reports exist for finite-temperature abinitio simulations on larger clusters (N > 55 atoms). We report the heat capacities and melting temperatures for 32 clusters in the size range of 48-342 atoms, computed using the multiple histogram technique. Extensive molecular dynamics (MD) simulations at twenty four temperatures have been performed for all the clusters. Our results are in very good agreement with the experimental melting temperatures for 19 clusters. Except for a few sizes, the interesting features in the heat capacities have been reproduced. To gain insight into the striking features reported in the experiments, we used structural and dynamical descriptors such as temperature-dependent mean squared displacements and the Lindemann index. Bimodal features observed in Al116 and the weak shoulder seen in Al52 are attributed to solid-solid structural transitions. In confirmation of the earlier reports, we observe that the behavior of the heat capacities is significantly influenced by the nature of the ground state geometries. Our findings show that the sharp drop in the melting temperature of the 56-atom cluster is a consequence of the change in the geometry of Al55. Mulliken population analysis of Al55 reveals that the charge-induced local electric field is responsible for the strong bonding between core and surface atoms, leading to the higher melting temperature. Our calculations do not support the lower melting temperature observed in experimental studies of Al69. Our results indicate that Al48 is in a liquid state above 600K and does not support the high melting temperature reported in the experiment. It turns out that the accuracy of the DP model by Tuo et al. is not reliable for MD simulations beyond 750K. We also report low-lying equilibrium geometries and thermodynamics of 11 larger clusters (N = 147-342) that have not been previously reported, and the melting temperatures of these clusters are in good agreement with the experimental ones.

Application of graph neural network in computational heterogeneous catalysis.

Heterogeneous catalysis, as a key technology in modern chemical industries, plays a vital role in social progress and economic development. However, its complex reaction process poses challenges to theoretical research. Graph neural networks (GNNs) are gradually becoming a key tool in this field as they can intrinsically learn atomic representation and consider connection relationship, making them naturally applicable to atomic and molecular systems. This article introduces the basic principles, current network architectures, and datasets of GNNs and reviews the application of GNN in heterogeneous catalysis from accelerating the materials screening and exploring the potential energy surface. In the end, we summarize the main challenges and potential application prospects of GNNs in future research endeavors.

Rapid Assessment Method of Buckling Stability of Bridge Pier–Cap–Pile System Under Scour Effect

A novel analytical method for evaluating the buckling stability of the pier–cap–pile system under scour effect is proposed, and furthermore, the concept of rapid assessment of bridge buckling stability based on natural frequency is innovatively introduced in this paper. First, the total potential energy function of the bridge pier–cap–pile system is established, and the closed-form solution of structural system critical buckling load under scouring is solved according to the principle of stationary potential energy. Second, the sensitivity analyses of pier height, pier width, bending stiffness reduction in pier, pile slenderness ratio, pile bending stiffness reduction, m-value of soil and structural gravity to the buckling load are carried out. On this basis, 60 sets of sensitive parameter sample combinations are extracted by the Latin Hypercube Sampling algorithm, and a proxy model relating the critical buckling load to scour depth and the sensitive parameters are then developed using the McQuarter global optimization algorithm. Finally, the regression relationship model between the critical buckling load and the natural frequency is formed by combining the proxy model and the existing relationship between the scour depth and the first-order natural frequency. The feasibility of the proposed assessment method is demonstrated by the finite element method using a bridge case study, which provides an insight and a new means of quantitatively evaluating the safety of bridges under scour effect.

Origin of the intermolecular forces that produce donor-acceptor stacks in π-conjugated charge-transfer complexes.

The attraction between π-conjugated planar electron donor and acceptor molecules that form many stable charge-transfer (CT) complexes has been explained by quantum chemical CT interactions, although the fundamental origin remains unclear. Here, we demonstrate the mechanism of CT complex formation by potential energy map analysis for TTF-CA and BTBT-TCNQ, using energy decomposition of intermolecular interaction by symmetry-adapted perturbation theory (SAPT) combined with coupled cluster calculation. We find that the source of attraction between donor and acceptor molecules is ascribed primarily to the dispersion force and also to the electrostatic force. In contrast, the contribution of CT interactions to the attractive forces is minimal. We demonstrate that the highly directional feature of the exchange repulsion force, coupled with the attractive dispersion and electrostatic forces, is crucial in determining the intermolecular arrangements of actual CT crystals. These findings are key for understanding the unique structural and electronic properties of π-conjugated CT complexes.

Synchronization of networked mechanical systems without velocity information

AbstractThis paper studies the synchronization problem in a network of interconnected mechanical systems where the velocity information of the interacting agents is unavailable. To achieve this, a distributed law related to the kinetic and potential energies of the considered system is proposed. Specifically, by introducing an auxiliary system and a distributed filter, it is shown that the proposed algorithm enables the synchronization of the considered system by merely using the local position measurements. Moreover, it is also shown that, compared with the existing literature, the derived synchronization conditions are irrelevant to the eigenvalues of Laplacian matrix, thus circumventing the global information of the underlying system. Moreover, on condition that the absolute position information is available, it is also shown that apart from the synchronization of agents, the discrepancy between the position variable of the original system and that of the auxiliary variable tends to zero eventually. Finally, a concrete example and some comparisons are conducted to support the formulated setup and the obtained theoretical results.

Two-Positron-bonded Dihalides: Ps2XY (X, Y=F, Cl, Br).

This study explores the energetic stability and physical properties of complexes formed by two halide anions (X-, Y-=F-, X-, Br-), and two positrons (Ps: positron-electron pair). We combine electronic coupled cluster (CCSD(T)) calculations with positronic multicomponent renormalized partial third-order propagator (MC-REN-PP3) calculations to effectively recover correlation energies. Analysis of potential energy curves confirms the energetic stability of these positronic molecules, with optimized structures identified as global minima. Further investigation of electron and positron densities reveals stabilization owing to the formation of two-positron bonds. The global stability of the complexes contrasts with the metastable two-positron-bonded (PsH)2, which energetically favors the emission of Ps2. Comparative analysis of one- and two-positron dihalides indicates that the addition of a positron to PsXY- generally results in shorter bond distances, higher force constants, and lower dissociation energies, with exceptions due to differences in positron affinities of PsXY- and Y-. We explore the analogy between two-positron-bonded dihalide systems and two-electron-bonded dialkali molecules AB, (A, B=Na, K, Rb). The bonding properties in two-positron dihalides and their electronic dialkali analogs are comparable, displaying identical periodic trends. However, compared to their isoelectronic AB counterparts, the positron bonds in have shorter bond lengths, higher force constants, and higher bond energies.

Exploring Interatomic Electron Transfer and Metal-Ligand Binding Mechanism in Trimethylenemethane Iron Tricarbonyl: Insights from Potentials per Electron and Corresponding Force Density Fields.

This study employs an analysis of the per-electron potentials and the superposition of the electrostatic and kinetic force fields, Fes(r) and Fk(r), and the gradients of the potential energy and one-electron densities to investigate the binding mechanism in trimethylenemethane iron tricarbonyl complex (TMM)Fe(CO)3. Our approach permits the delineation of the "ligand-binding" force field generated by the metal nucleus but partially operating within the ligand atoms. A mechanical rationale for metal-ligand interactions is thus presented: In the corresponding area, the attractive force Fes(r) provides the backdrop against which the homotropic static force (r) and the heterotropic kinetic force Fk(r) exert attractive and repulsive influences, respectively, toward the metal nucleus on a portion of the electrons belonging to the ligand atoms. This area thus represents electron sharing, which emerges as a quantum chemical response against the metal-to-ligand electron transfer. It has been demonstrated that the response is facilitated by the decreased potential energy density in the vicinity of the interatomic surface. Our findings indicate that the polar coordination bonds in (TMM)Fe(CO)3 exhibit notable quantum chemical responses. However, the previously described nonbonded contact also features an unexpectedly pronounced response, despite the absence of a bond path. It can be proposed that the unforeseen response is a consequence of the formation of the 18-electron, closed valence shell, rather than an indication of the establishment of an organometallic chemical bond.

Study on the effect pattern of moisture on the oxidized combustion of ventilation air methane

AbstractVentilation air methane (VAM) is one of the main greenhouse gas sources. Owing to the characteristics of low concentration of ventilation air methane and high moisture content, we build an experimental platform and take the oxidative combustion temperature and methane conversion rate as the research indexes, and the systematic research finds that the inhibitory effect of moisture on the oxidative combustion of ultra‐low concentration of methane (<1%) is a nonlinear polynomial law. In the meantime, we constructed OH(H2O)n+CH4 and studied its reaction potential energy surface using quantum chemical calculations, which used the most significant primitive reaction of methane combustion, OH+CH4→H2O+CH3, as the theoretical basis. We found that as moisture content increased, so did its reaction energy barrier, making the reactants more stable, strengthening the three‐body collision effect, and reducing the number of free radicals, all of which hindered the methane chain reaction. The study aimed to validate the experimental finding that moisture inhibits the oxidative combustion of ventilation air methane by examining the internal mechanism of methane oxidation. © 2024 Society of Chemical Industry and John Wiley & Sons, Ltd.

Synthesis, Structural Analysis and Bright Emission Performance of a New Family of 3D Lanthanide Coordination Polymers Based on 1,3‐phenylenediacetic Acid

AbstractA novel series of isostructural lanthanide coordination polymers with the general formula [Ln2(PDA)3(DMF)2] (where Ln3+= La, Nd, Pr, Tb, Sm and Eu, DMF= N,N’‐dimethylformamide and PDA =1,3‐phenylenediacetate) were hydrothermally synthesized and further characterized by vibrational spectroscopy, thermal analysis, scanning electron microscopy (SEM), energy dispersive X‐ray (EDX) analysis, and powder and single‐crystal X‐ray diffraction techniques. In addition, from the crystallographic data, it was possible to determine the topology of the structure, finding that the network consists of 5‐connected nodes with topological type: nov; 5/4/o8 and point symbol (44.66). To study the luminescence properties regarding potential energy transfers among the building blocks, lanthanum‐based samples doped with Tb (III) and Eu (III) (1 %, 2 %, 5 % and 10 %) were analyzed in solid state. Upon ligand sensitization, 4 f transitions could be observed confirming an “antenna effect” of the PDA ligand. These new compounds are potential materials for the construction of photoluminiscent devices.

Preparation of adaptive bifunctional reconfigurable polymers and their sand carrying and drag reduction behaviour

AbstractIn order to solve the problem of drag reduction at the front end of shale fractures and sand carrying at the tail end with increased viscosity, the molecular dynamics simulation (MD) method was used to design polymer molecules and simulate the steric resistance, interaction potential energy, mean square displacement, and radial distribution function of the polymer. The polymer AM‐AMPS‐LMA‐DiC12AM (ASLC12) with better solubility, diffusion, and resistance reduction potential was obtained and synthesized. By scanning electron microscope (SEM) and viscoelastic analysis, ASLC12 has a stable mesh structure, good viscoelasticity, and shear resistance, and the mesh structure formed by it is in a dynamic equilibrium state of fracture‐reorganization under shear. We then analyzed the drag reduction, sand carrying, and salt resistance of ASLC12. When the concentration of ASLC12 is 0.09%, the sand‐carrying requirement is satisfied. When the concentration is 0.05%, the drag reduction rate can reach 74.1%, and the resistance reduction rate of ASLC12 in salt ion solution can still reach more than 62%. This shows that the polymer ASLC12 has better sand carrying, drag reduction, and salt resistance.

A kinetic and mechanistic study of the self-reaction between two propargyl radicals.

The propargyl radical plays a critical role in various chemical processes, including hydrocarbon combustion, flame synthesis, and interstellar chemistry. Its unique stability arises from the delocalization of π-electrons, allowing it to participate in a wide range of reactions despite being a radical. The self-reaction of propargyl radicals is a fundamental step in synthesizing polycyclic aromatic hydrocarbons. In this work, therefore, a computational study into the C3H3 + C3H3 potential energy surface has been carefully characterized. The calculated results indicate that the reaction can occur by H-abstraction or addition of two propargyl radicals together. The H-abstraction mechanism can create the products P3 (H2CCC + H3CCCH) and P4 (H2CCCH2 + HCCCH) but the energy barriers of the two H-abstraction channels are very high (from 12 to 22kcal/mol). In contrast, the addition mechanism of two propargyl radicals forming the intermediates (I1, I5, I12) and the bimolecular products (P1, P2, P7, P11, P12) are dominant. Among the bimolecular products, the P11 (C6H4 + H2) product is the most energetically favorable, and the channel leading to this product is also the most preferred path compared to all other paths throughout the PES. The calculated enthalpy changes of various reaction paths in this study are in good agreement with the available literature data, indicating that the CCSD(T) method is suitable for the title reaction. The overall rate constant of the reaction depends on both temperature and pressure, reducing with temperature but rising with pressure. The calculated results agree closely with the available experimental values ​​and previous calculated data. Thus, it can be affirmed that in addition to the CASPT2 method as applied in the study of Georgievskii et al. (Phys. Chem. Chem. Phys., 2007, 9, 4259-4268), the CCSD(T) method is also very good for the self-reaction of two propargyl radicals. The M06-2X and CCSD(T) methods with the aug-cc-pVTZ basis set were used to optimize and calculate single-point energies for all species of the reaction. The bimolecular rate constants of the dominant reaction paths were predicted in the temperature and pressure ranges of 300-1800K and 0 - 76,000Torr, respectively, using the VTST and RRKM models with Eckart tunneling correction for the H-shift steps.

Aromaticity and Antiaromaticity Reversals between the Electronic Ground State and the Two Lowest Triplet States of Thiophene.

It is shown, by examining the variations in off-nucleus isotropic magnetic shielding around a molecule, that thiophene which is aromatic in its electronic ground state (S0) becomes antiaromatic in its lowest triplet state (T1) and then reverts to being aromatic in T2. Geometry relaxation has an opposite effect on the aromaticities of the ππ* vertical T1 and T2: The antiaromaticity of T1 is reduced whereas the aromaticity of T2 is enhanced. The shielding picture around T2 is found to closely resemble those around certain second singlet ππ* excited states (S2), for example, those of benzene and cyclooctatetraene, thought to be "strongly aromatic" because of their very negative nucleus-independent chemical shift (NICS) values. It is argued that while NICS values correctly follow the changes in aromaticity along the potential energy surface of a single electronic state, the use of NICS values for the purpose of quantitative comparisons between the aromaticities of different electronic states cannot be justified theoretically and should be avoided. "Strongly aromatic" S2 and T2 states should be referred to simply as "aromatic" because detailed comparisons between the properties of these states and those of the corresponding S0 states do not suggest higher levels of aromaticity.

A Spatial Decision-Support System for Wind Farm Site Selection in Djibouti

The escalating energy demand in Djibouti requires the investigation of renewable energy sources, with wind energy emerging as a promising solution. To ensure the long-term efficiency and sustainability of wind energy projects, it is imperative to determine suitable sites for wind farm construction. When selecting a suitable site for a wind farm, there are multiple criteria to consider, such as wind velocity, ground slope, and distance to urban areas. Nevertheless, the current body of the literature reveals that no previous research has been conducted to explore an approach which involves multiple criteria to determine suitable sites for wind farms in Djibouti, as opposed to solely considering wind energy potential. This study proposes a spatial decision-support system to address the research gap in the selection of wind farm sites. Seven criteria are simultaneously evaluated in this system, including wind velocity, changes in wind direction, ground slope, distance to urban areas, distance to road network, distance to energy transmission networks, and land use. The CRITIC (Criteria Importance Through Intercriteria Correlation) method is used to objectively calculate the weights of the criteria. According to the results of performing the CRITIC method, wind velocity and distance to energy transmission networks were determined to be the most important criteria, while ground slope and land use were determined to be the least important criteria in comparison to others. A final suitability map showing the possible locations of wind farms in Djibouti was generated by considering the said criteria and their respective weights. The final suitability map reveals that the most suitable sites for the development of wind farms in Djibouti are located in the northeastern area between Obock and Khor-Angor, the southeastern area encompassing Lakes Ghoubet and Bara, and the southwestern area stretching from Lake Abbe to the Hanlé region. Using the proposed spatial decision-support system, decision makers would be empowered to make strategic and well-informed decisions when selecting the most suitable site for a wind farm in Djibouti.

Mathematical Modeling of Biogas Production in Sanitary Landfills

Objective: The objective of this study is to evaluate the biogas production potential in sanitary landfills using the Verhulst mathematical model, which is employed to represent natural phenomena constrained by a saturation point. Theoretical Framework: It was based on references on energy use from waste, possible conversion routes, in addition to mathematical models that estimate the energy potential for biogas generation. Method: The methodology adopted for this research involves the use of data collected in an experimental cell, subsequently applying the De Verhulst model through a regression with minimization of errors using the Least Squares Method (LSM). Results and Discussion: The results indicated that the developed model correlates well with the observed data, demonstrating its suitability as a predictive model for biogas production. Research Implications: The research contributes to the construction of a theoretical framework for the adaptation, elaboration and use of mathematical models to predict the energy potential in the generation of biogas in landfills. Originality/Value: This study contributes to the literature by using a population growth model (Verhulst) to predict landfill biogas production.

Ab Initio Structure and Dynamics of Beryllium Monofluoride and Its Anion.

The accurate potential energy functions of beryllium monofluoride, BeF, and its anion, BeF-, have been determined from ab initio calculations using the coupled-cluster approach, up to the CCSDTQP level of approximation, in conjunction with the augmented correlation-consistent core-valence basis sets, aug-cc-pCVnZ, up to septuple-zeta quality. The vibration-rotation energy levels of the two species were predicted to near the "spectroscopic" accuracy. Changes in the electron density distribution upon formation of the Be-F chemical bond are discussed.

More children, more “efficacy”: the relationship between fertility and self-efficacy among the post-80 s and post-90 s generations

Fertility punishment is a powerful interpretation of the low birth rate in contemporary China, but it is not consistent with the fact that the proportion of second children has been increasing year by year for some time. From the perspective of Bandura’s “Self-efficacy”, based on the post-80 s and post-90 s youth samples in the Psychology and Behavior Investigation of Chinese Residents 2021, this paper explores the quantitative relationship between the number of children and individual self-efficacy. The data indicates that: (1) Fertility is closely linked to self-efficacy, with young people who have two children exhibiting higher self-efficacy; (2) The quantitative relationship between the number of children and self-efficacy varies based on parental roles—men/fathers show almost no change in self-efficacy when moving from having no children to one child, but demonstrate a significant increase in self-efficacy when they have two children. In contrast, women/mothers experience the lowest self-efficacy when having one child, which only shows a significant improvement when they have two children. These findings provide a new perspective for theoretically explaining the current fertility situation and expand the application of self-efficacy. In terms of policy efforts, it is necessary to provide support for women’s one-child fertility, and to increase the publicity of the view of more children and more efficacy to resist the potential energy of low fertility that arises from the view of more children and more burdens.

The Way Forward in the Energy Transition; Good Practices and Challenges at Wageningen University & Research

Reducing greenhouse gas (GHG) emissions due to changes in energy used in buildings is the most successful part of Wageningen University & Research’s (WUR) climate policy. In this article the authors evaluate sustainable energy measures and identify key success factors, based on internal documents, discussions with stakeholders, and relevant literature. The role of government and stakeholders has been important, as were the technical possibilities to take a major step with constructing the heat and cold storage on campus. Geopolitical factors also played a role, in particular the war in Ukraine, which increased energy prices, acutely reinforcing the need for energy savings. In addition to saving energy, WUR aims to contribute to the energy transition by generating green electricity with wind turbines and solar panels. Furthermore, electricity used from the grid is offset with wind energy through Dutch guarantees of origin (GVOs), allowing us to offset GHG emissions for electricity at zero. Yet, there are other reasons to save as much as possible on electricity use. In addition to environmental considerations, congestion of the electricity grid plays a role, which is largely associated with the energy transition. Looking ahead, we describe further potential energy reduction opportunities and related challenges. As described in the Rough Outline of WUR Energy Transition 2050 [1], WUR provides clear targets and possible sets of measures to achieve these targets. Challenges include the uncertainty surrounding technological solutions and the availability of funding. We recently expanded our carbon footprint to include Scope 3 emissions of purchased goods and services. An additional challenge is the reduction of implicit energy use through the purchasing chain.

Excited state relaxation mechanisms of paracetamol and acetanilide.

The photochemical pathways of acetanilide and paracetamol were investigated using the XMS-CASPT2 quantum chemical method and the cc-pVDZ (correlation consistent polarized valence double- ) basis set. In both compounds, the bright state is the second excited state, designated as a La) state. Through a detailed exploration of the potential energy profile and the conical intersection structure between the La) and ground states, we gained a better understanding of how cleavage might occur in both molecules upon photoexcitation. Other potential relaxation mechanisms, including crossings with the dark and La) states, are also discussed in detail.

Phase transitions of ice VIII-VII-X: A potential energy landscape perspective

Water ice, an archetypal molecular system, exhibits a complex phase diagram characterized by numerous phase transitions under varying pressure-temperature conditions. However, it remains a significant challenge to theoretical modeling of these transitions owing to the high dimensionality in representing the potential energy landscapes (PEL) of ice crystalline phases. In an attempt to deeply understand the mechanisms of phase transitions between ice VII, VIII, and X, a graph-based stationary-point network was employed to simplify the representation of the PEL and locally constructed the PEL of ice at different pressures by our developed high-index saddle dynamic scheme. The stationary-point networks at 40 and 80 GPa indicate a pronounced flattened PEL of ice over a wide range of pressure (up to at least 80 GPa), where multiple structures (i.e., local minima) are energetically degenerate with phase VIII and separated by low-energy barriers (∼10 meV/atom at 40 GPa). These features indicate the disordered VII phase is more favorable at finite temperatures, in agreement with previous experimental observations. Additionally, we demonstrated that the PEL topology undergoes a fundamental alteration at higher pressures, with a single funnel emerging at 120 GPa, facilitating the crystallization of phase X. This work serves as a proof of concept for using the stationary-point network to explicitly represent the PEL, highlighting their potential in elucidating complex phase transitions. Published by the American Physical Society 2024