Potential Energy Research Articles

Enabling high throughput deep reinforcement learning with first principles to investigate catalytic reaction mechanisms

Exploring catalytic reaction mechanisms is crucial for understanding chemical processes, optimizing reaction conditions, and developing more effective catalysts. We present a reaction-agnostic framework based on high-throughput deep reinforcement learning with first principles (HDRL-FP) that offers excellent generalizability for investigating catalytic reactions. HDRL-FP introduces a generalizable reinforcement learning representation of catalytic reactions constructed solely from atomic positions, which are subsequently mapped to first-principles-derived potential energy landscapes. By leveraging thousands of simultaneous simulations on a single GPU, HDRL-FP enables rapid convergence to the optimal reaction path at a low cost. Its effectiveness is demonstrated through the studies of hydrogen and nitrogen migration in Haber-Bosch ammonia synthesis on the Fe(111) surface. Our findings reveal that the Langmuir-Hinshelwood mechanism shares the same transition state as the Eley-Rideal mechanism for H migration to NH2, forming ammonia. Furthermore, the reaction path identified herein exhibits a lower energy barrier compared to that through nudged elastic band calculation.

High-Energy Reaction Dynamics of N3.

The atom-exchange and atomization dissociation dynamics for the N(4S) + N2(1Σg+) reaction are studied using a reproducing kernel Hilbert space (RKHS)-based, global potential energy surface (PES) at the MRCI-F12/aug-cc-pVTZ-F12 level of theory (MRCI, multireference configuration interaction). For the atom exchange reaction (NANB + NC → NANC + NB), computed thermal rates and their temperature dependence from quasi-classical trajectory (QCT) simulations agree to within error bars with the available experiments. Companion QCT simulations using a recently published CASPT2-based PES confirm these findings. For the atomization reaction, leading to three N(4S) atoms, the computed rates from the RKHS-PES overestimate the experimentally reported rates by 1 order of magnitude, whereas those from the permutationally invariant polynomial (PIP)-PES agree favorably, and the T dependence of both computations is consistent with the experiment. These differences can be traced back to the different methods and basis sets used. The lifetime of the metastable N3 molecule is estimated to be ∼200 fs depending on the initial state of the reactants. Finally, neural-network-based exhaustive state-to-distribution models are presented using both PESs for the atom exchange reaction. These models will be instrumental for a broader exploration of the reaction dynamics of air.

Excited-State Intramolecular Proton Transfer toward Conical Intersections in Indigo, Epindolidione, and Indirubin.

Indigo exhibits a high degree of photostability, experimentally supported by observations such as quenching of fluorescence and an exceptionally short excited-state lifetime. Epindolidione, a structural isomer of indigo, is highly fluorescent in contrast to indigo, while indirubin, another structural isomer, exhibits weak fluorescence similar to that of indigo. To elucidate the origin of the difference in photophysical and photochemical behavior, potential energy profiles of the excited-state intramolecular proton transfer in indigo, epindolidione, and indirubin are computationally studied by quantum chemical calculations using the TDDFT and extended MS-CASPT2 (XMS-CASPT2) methods. As a result, it is found that indigo and indirubin exhibit little energy barrier for the single proton transfer (SPT) in the S1(ππ*) state from the diketo to keto-enol form and low energy of the S1/S0 conical intersection (CI) in the latter form with a planar molecular structure. Epindolidione, on the other hand, exhibits much higher barriers for SPT and access to CI. These results suggest that the excited-state SPT and subsequent nonradiative deactivation via CI are more likely to occur in indigo and indirubin than in epindolidione, which is consistent with the experimental observations described above. For indigo and epindolidione, the deactivation channels via the second SPT from the keto-enol to dienol form are also compared.

Theoretical evaluation of C24 nanocage functionalization with protons for enhanced sulfacetamide drug delivery: A DFT study with non-covalent interaction analyses

In the realm of drug design, achieving precise and effective drug delivery poses a significant challenge. In this computational study, we explore the capacity of pristine C24 nanocages and those modified with 1H+ and 2H+ ions to serve as carriers for the sulfacetamide (SA) drug, employing density functional theory (DFT) calculations. Geometry optimizations of the SA&C24, SA&H+C24, and SA&2H+C24 complexes were conducted at the cam-B3LYP/6–31+G (d, p) level of theory. The optimized structures of all complexes exhibit local minima on the potential energy surface, indicated by the absence of imaginary frequencies, which confirms their thermodynamic stability. The negative values of adsorption energy (Eads) denote an exothermic and favorable adsorption process, with H+ ion functionalization enhancing the drug's binding affinity to the nanocages. Further analysis of the structural properties of the complexes was conducted through natural bond orbital (NBO) charge distribution, dipole moment calculations, and frontier molecular orbital analysis. Additionally, Atoms in Molecules (AIM), reduced density gradient (RDG), and electron localization function (ELF) analyses were employed to elucidate the nature of intermolecular interactions governing the drug-nanocage binding. UV-visible and nonlinear optical (NLO) response calculations reveal the potential of both pristine and functionalized C24 nanocages as optical sensors for SA drug detection. Our findings suggest that these nanocages hold promise for the development of sensitive drug delivery vehicles and targeted therapeutic agents.

Understanding Electrophoresis and Electroosmosis in Nanopore Sensing with the Help of the Nanopore Electro-Osmotic Trap.

Nanopore technology is widely used for sequencing DNA, RNA, and peptides with single-molecule resolution, for fingerprinting single proteins, and for detecting metabolites. However, the molecular driving forces controlling the analyte capture, its residence time, and its escape have remained incompletely understood. The recently developed Nanopore Electro-Osmotic trap (NEOtrap) is well fit to study these basic physical processes in nanopore sensing, as it reveals previously missed events. Here, we use the NEOtrap to quantitate the electro-osmotic and electrophoretic forces that act on proteins inside the nanopore. We establish a physical model to describe the capture and escape processes, including the trapping energy potential. We verified the model with experimental data on CRISPR dCas9-RNA-DNA complexes, where we systematically screened crucial modeling parameters such as the size and net charge of the complex. Tuning the balance between electrophoretic and electro-osmotic forces in this way, we compare the trends in the kinetic parameters with our theoretical models. The result is a comprehensive picture of the major physical processes in nanopore trapping, which helps to guide the experiment design and signal interpretation in nanopore experiments.

Decarbonization of Heating and Cooling Systems of Buildings Located Nearby Surface Water Sources: Case Study

The study was carried out to evaluate theoretically and in laboratory conditions the capacity of a hybrid heating and cooling system that sustainably uses thermal energy extracted from surface waters in order to decarbonize buildings located near water sources. The novelty of the research consists in the realization of two experimental systems, one for the rapid evaluation of the performance of the water–water heat pump heating system and one for the evaluation of the operating behavior of a cooling system with fan coil units. Starting with the heating and cooling demand, and the climatic and hydrological local characteristics, a hybrid system model for the heating and cooling of the analyzed building was established and implemented. The forecasted energy consumption and CO2 emissions for the operation of the new equipment were compared with the historical values of the old systems with which the building was equipped (thermal energy supply from the district heating and cooling system with an air conditioning unit). Also, the results were extrapolated for forecasting the energy potential of the surface waters. The study highlights a percentage reduction in annual energy consumption of 67.71% and CO2 emissions of 80.13% through the implementation of the hybrid system.

A systematic evaluation of high-cloud controlling factors

Abstract. Clouds strongly modulate the top-of-the-atmosphere energy budget and are a major source of uncertainty in climate projections. “Cloud controlling factor” (CCF) analysis derives relationships between large-scale meteorological drivers and cloud radiative anomalies, which can be used to constrain cloud feedback. However, the choice of meteorological CCFs is crucial for a meaningful constraint. While there is rich literature investigating ideal CCF setups for low-level clouds, there is a lack of analogous research explicitly targeting high clouds. Here, we use ridge regression to systematically evaluate the addition of five candidate CCFs to previously established core CCFs within large spatial domains to predict longwave high-cloud radiative anomalies: upper-tropospheric static stability (SUT), sub-cloud moist static energy, convective available potential energy, convective inhibition, and upper-tropospheric wind shear (ΔU300). We identify an optimal configuration for predicting high-cloud radiative anomalies that includes SUT and ΔU300 and show that spatial domain size is more important than the selection of CCFs for predictive skill. We also find an important discrepancy between the optimal domain sizes required for predicting locally and globally aggregated radiative anomalies. Finally, we scientifically interpret the ridge regression coefficients, where we show that SUT captures physical drivers of known high-cloud feedbacks and deduce that the inclusion of SUT into observational constraint frameworks may reduce uncertainty associated with changes in anvil cloud amount as a function of climate change. Therefore, we highlight SUT as an important CCF for high clouds and longwave cloud feedback.

Methods of wind energy harnessing: A state-of-the-art and bibliometric analysis

Wind energy is one of the most promising alternatives for obtaining a sustainable electricity generation model with low greenhouse gas emissions. The maturity of this technology, coupled with its low investment costs and good performance, makes it highly interesting for countries to develop projects within this field. However, its high operation intermittency caused by the natural behavior of wind requires preliminary research on the technical conditions (Installation, Capacity, Environmental, Legal, Administrative, Logistics) of the geographical area wherein the wind energy project is planned. This paper provides an overview of the state-of-the-art research studies on the potential of wind energy within a territory. This review describes current methodological alternatives for assessing wind energy generation projects and potential energy studies in different geographical areas globally. Therefore, a bibliometric analysis is included, examining the scientific research trends in the field of wind energy in addition to the different technologies and innovations that have contributed to the viability of a greater wind energy generation project. Finally, the study discusses the technical restriction criteria faced by any such project. This paper also seeks to become a point of reference for future reviews and decision-making in wind projects.

Investigating the Atmospheric Fate and Kinetics of OH Radical-Initiated Oxidation Reactions for Epoxybutane Isomers: Theoretical Insight.

Epoxides, which belong to the category of oxygenated volatile organic compounds (OVOCs), are emitted into the atmosphere by an array of sources and can impact both human and environmental well-being significantly. This study involves comprehensive computational analyses aimed at investigating the mechanism, thermodynamic aspects, and reaction kinetics associated with hydrogen abstraction reactions of cis-2,3-epoxybutane, trans-2,3-epoxybutane, and 1,2-epoxybutane by OH radicals. The potential energy diagrams involving all of the species for each specific pathway were constructed at the CCSD(T)/aug-cc-pVTZ//M06-2X/cc-pVTZ level of theory. The rate coefficients for all possible pathways were calculated using the Rice-Ramsperger-Kassel-Marcus master equation (RRKM-ME) corrected by Eckart tunneling within the 200-350 K temperature range and 1 atm pressure. The overall rate coefficients of the reaction of cis-2,3-epoxybutane, trans-2,3-epoxybutane, and 1,2-epoxybutane with OH radicals at 298.15 K were found to be 0.32 × 10-12, 0.33 × 10-12, and 0.66 × 10-12 cm3 molecule-1 s-1, respectively. We also studied the atmospheric lifetime and photochemical ozone creation potential (POCP) of all three compounds. In addition, we have provided extensive degradation pathways for the product radicals formed from the initial reaction with OH radicals in the presence of O2 and NO. The study showed that the product radicals can result in various harmful end products, including grade 1 and grade 2 carcinogens, as listed by the World Health Organization (WHO).

Rate coefficients for the O + H2 and O + D2 reactions: how well ring polymer molecular dynamics accounts for tunelling.

We present here extensive calculations of the O(3P) + H2 and O(3P) + D2 reaction dynamics spanning the temperature range from 200 K to 2500 K. The calculations have been carried out using fully converged time-independent quantum mechanics (TI QM), quasiclassical trajectories (QCT) and ring polymer molecular dynamics (RPMD) on the two lowest lying adiabatic potential energy surfaces (PESs), 13A' and 13A'', calculated by Zanchet et al. [J. Chem. Phys., 2019, 151, 094307]. TI QM rate coefficients were determined using the cumulative reaction probability formalism on each PES including all of the total angular momenta and the Coriolis coupling and can be considered to be essentially exact within the Born-Oppenheimer approximation. The agreement between the rate coefficients calculated by using QM and RPMD is excellent for the reaction with D2 in almost the whole temperature range. For the reaction with H2, although the agreement is very good above 500 K, the deviations are significant at lower temperatures. In contrast, the QCT calculations largely underestimate the rate coefficients for the two isotopic variants due to their inability to account for tunelling. The differences found in the disagreements between RPMD and QM rate coefficients for the reactions for both the isotopologues are indicative of the ability of the RPMD method to accurately describe systems where tunelling plays a relevant role. Considering that both reactions are dominated by tunelling below 500 K, the present results show that RPMD is a very powerful tool for determining rate coefficients. The present QM rate coefficients calculated on adiabatic PESs slightly underestimate the best global fits of the experimental measurements, which we attribute to the intersystem crossing with the singlet 11A' PES.

Effect of monovacancy defects on anisotropic mechanical behavior of monolayer graphene: A molecular dynamics study

The mechanical properties of monolayer graphene were studied using molecular dynamics (MD) simulation. The simulation results show that the tensile stress in the [010] crystal direction is greater than that in the [110] and [100] directions under uniaxial tensile. This confirms that graphene exhibits anisotropic behavior when subjected to external loading, resulting in changes in the Young's modulus in different directions. The calculated Young's modulus were 764.68 GPa, 532.50 GPa and 697.83 GPa for the [010], [110] and [100] directions, respectively. On this basis, the effect of defects on the mechanical properties was also considered. When there are vacancy defects, the stress concentration is linearly distributed along the Zigzag direction on both sides of the atomic vacancy defects. The effect of crack defects on the mechanical properties of graphene [010] crystal direction is the most significant. With the increase of crack size, the difference in fracture strength and fracture toughness calculated by MD simulation and the Griffith model decreases gradually. The potential energy of the non-defect model was found to be the highest, with the potential energy decreasing as the defect size increases. In addition, it was found that the strain rate also affects the stress-strain behavior of the monolayer graphene. However, when the crack size is large, the difference in the effect of strain rate on the anisotropic tensile fracture stress can be ignored.

An investigation into transition states of cyclic tetra-atomic silicon and germanium interstellar dust compounds: SixC4-x, GexC4-x, and GexSi4-x (x ∈ {1,2,3}).

Presented in this work is a thorough determination of the transition states between the different isomers of cyclic tetra-atomic silicon carbide, germanium carbide, and germanium silicide clusters. Through use of density functional theory (B3LYP-D3BJ, M06-2X, ωB97X-D4, and B2GP-PLYP) in conjunction with the aug-cc-pVTZ basis set, transition state structures and their barrier heights are determined for the interconversions between the various isomers for the family of tetra-atomic SiC, GeC, and GeSi compounds. SiC dust grains are known to be prevalent in interstellar dust, and among this group, so far only diamond-shaped (d-)SiC3 has been detected in the interstellar medium (ISM). Determining which other structures might be detectable not only depends on their intrinsic spectroscopic features, but whether or not they are likely to exist as isomers in interstellar environments. By examining the energy barrier heights for transitions between isomers, we determined that many of these structures are unlikely to exhibit interconversion in the ISM, outside of hotter circumstellar environments. Although Boltzmann population ratios at approximate circumstellar temperatures suggest the presence of higher energy minima, it is likely that once interconversion happens, as molecules travel away from a star and cool, they will get kinetically trapped in the potential energy well they inhabit, making how the ratios freeze out dependent on the time and pathways the molecules take to cool down. As such, many of these higher energy minima may still be good candidates for detection including (rhomboidal) r-SiC3, r-GeC3, r-GeSi3, (trapezoidal) t-Si2C2, r-Ge2C2, and d-Si3C.

Energy potential of plant and animal biomass using in relation to its thermal processing

Relevance. The need for effective utilization of biomass waste generated in significant quantities. Pyrolysis, accompanied by exothermic reactions, is a promising way of biomass processing. Aim. Assessment of the possibility of covering the thermal costs of plant and animal biomass pyrolysis due to heat release during decomposition. Methods. Proximate and ultimate analysis of biomass are determined according to certified methods. Thermal analysis of the studied raw materials was carried out on a Netzsch STA 449 F5 Jupiter synchronous thermal analyzer with an integrated gas analyzer QMS 403 Aeolos; quantitative yield of pyrolysis products was determined according to GOST 3168-93, gas composition was established using the gas analyzer TEST-1 (БОНЭР, Russia). Results and conclusions. According to the results of thermal analysis, it was found that pyrolysis of plant (pine nut shells) and animal (cattle manure) biomass is accompanied by exothermic reactions associated with the organic part decomposition in the temperature range 240–700°C. The value of heat release of exothermic reactions during pine nut shell destruction is 1.39 MJ/kg, a similar value during manure decomposition is 0.31 MJ/kg. This amount of heat allows you to fully cover the thermal costs of pine nut shell pyrolytic processing, the share of covering the thermal costs of manure pyrolysis is ∼30%. An additional source of heat is pyrolysis gaseous products with energy potential equal to 3.28 and 1.58 MJ of thermal energy per 1 kg of processed pine nut shells and manure, respectively.

The Material and Energy Conversion Potential from Municipal Waste in Padang City: Business Chance and Future Prospective

Padang City, the capital city of West Sumatra Province, is expected to grow and reach a population of 1 million by 2035. However, this growth also means an increase in municipal solid waste, projected to be about 256,000 tons annually. At the same time, there is potential for waste-to-energy conversion in Padang City due to the demand for renewable energy and business opportunities. This study is based on existing literature and data, which were analyzed using a statistical approach and municipal solid waste management calculations. The study conducted scenarios that show potential energy conversions. The first scenario involves converting solid waste to gas and using it directly as biogas. The second scenario involves converting biogas from solid waste to electricity and distributing it for household use. The last scenario consists of using small and medium-sized biodigesters to convert gas into electricity, which will then be used as a charging station for electric vehicles (EVs). The first scenario can generate the most significant profit, while the third scenario suits small and medium businesses. However, each scenario has its pros and cons. Still, it's crucial to consider regulation issues, government support, and public awareness of the environmental problems to implement these waste-to-energy conversion practices on-site successfully.

Autobiography: A 50-Year Quest for Understanding in Geoscience

Readers will be led down a random path from continental dynamics to paleoclimate. A key to understanding continental dynamics is recognizing that differences in gravitational potential energy per unit area between high and low terrain govern much of large-scale continental deformation. Removal of mantle lithosphere, not just crustal thickening, plays a crucial, but difficult-to-test, role in changes in surface elevation. Although measuring past surface heights remains a challenge, indications of such processes suggest that surface uplift associated with such removal can affect relative plate motion. Climate change, from a warmer to cooler climate, and associated changes in erosion and sedimentation introduce further complications to determining past elevations. The phenomena that led to such cooling include a number of possibilities, but I favor the emergence of islands in the Maritime continent, which transformed the Pacific Ocean from one with a warm eastern tropical Pacific, as during El Niño events, to the present-day La Niña–like background state. Teleconnections from the eastern tropical Pacific to Canada affect the duration of summers and the potential of high-latitude ice to accumulate. ▪Lateral gradients in gravitational potential energy per unit area (GPE), a force per unit length, govern large-scale continental dynamics.▪Removal of mantle lithosphere and thickening of crust raise GPE; knowledge of mean surface elevations provides a test of these processes.▪Climate change from a warmer to cooler climate and from one with less to more erosion can give the false impression of elevation change.▪Emergence of Indonesian islands, more rain over them, a stronger Walker Circulation, and cooler eastern Pacific may have led to ice ages.

Soybean molasses can be used as a substitute for corn in grazing beef cattle supplements during the rainy season.

Soybean molasses (SBMO) is a byproduct derived from the production of soy protein concentrate, obtained through solubilization in water and alcohol. The utilization of SBMO as an animal feed ingredient shows promising potential, primarily due to its low cost and as a potential energy concentrate. This study aimed to assess the intake, digestibility, ruminal parameters (pH and ruminal ammonia - NH3), nitrogen retention (NR) and microbial protein synthesis in grazing beef cattle supplemented with SBMO as a substitute for corn during the rainy season. Five Nellore (10-month-old) bulls with an average initial weight of 246 ± 11.2kg were utilized in a 5 × 5 Latin square design. The animals were housed in five paddocks, each consisting of 0.34ha of Marandu grass (Urochloa brizantha). Five isonitrogenous protein-energy supplements (300g crude protein [CP]/kg supplement) were formulated, with SBMO replacing corn at varying levels (0, 0.25, 0.50, 0.75, or 1.00g-1g). The supplements were provided daily at a quantity of 2.0kg-1 animal. The inclusion of SBMO at any level of corn substitution did not significantly affect the intake of pasture dry matter or total dry matter (P > 0.10). Likewise, the intake of CP and, consequently, the ruminal concentration of NH3 did not differ among the SBMO levels. Increasing the inclusion of SBMO did not have a significant impact on NR (P > 0.10), indicating that animals receiving supplements containing 100% SBMO as a substitute for corn may perform similarly to animals receiving supplements with 100% corn (0% SBMO). Soybean molasses represents a viable alternative energy source for grazing beef cattle during the rainy season and can entirely replace corn without adversely affecting animal nutritional performance.

Multidecadal variability from ocean to atmosphere in the North Atlantic: Perturbation potential energy as the bridge

Abstract The North Atlantic Ocean forcings are considered an important origin of the North Atlantic atmospheric multidecadal variability. Here we reveal the energetics mechanisms of the phenomenon using the perturbation potential energy (PPE) theory. Supporting the previous model studies, a cyclic pattern involving the Atlantic multidecadal oscillation (AMO) and North Atlantic tripole (NAT) is observed: positive AMO phase (AMO+, similarly hereafter) →NAT−→AMO−→NAT+, with a phase lag of approximately 15~20 years. An atmospheric mode characterized by basin-scale sea level pressure anomaly in the North Atlantic is associated with the AMO, which is termed the North Atlantic uniformity (NAU). The AMO+ induces positive uniform PPE anomalies over the ocean through precipitation heating, leading to decreased energy conversion to perturbation kinetic energy (PKE) and a large-scale anomalous cyclone. For the NAT+, tripolar precipitation anomalies result in tripolar PPE anomalies. Anomalous energy conversions occur where the PPE anomaly gradient is large, explained by an energy balance derived from thermal wind relationship. The PKE around 15°N and 50°N (25°N and 75°N) increases (decreases), forming the anomalous anticyclone and cyclone at subtropical and subpolar region, respectively, known as the North Atlantic Oscillation (NAO). The reverse holds for the NAT− and AMO−. As the phases of the ocean modes alternate, the energetics induce the NAU−, NAO−, NAU+, and NAO+ sequentially. In the multidecadal cycle, the accumulated energetics process is related to delayed effect, and the difference in variance explanation between the NAU and NAO is attributed to the feedback mechanisms.

Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin

AbstractThe present work focuses on the light‐induced behavior of citrinin derivatives in relation to atomic electronegativity. A detailed theoretical study on the photophysical properties and excited‐state behavior of fluorescent compounds of citrinin (Cit‐O, Cit‐S, and Cit‐Se, with different atomic electronegativity) has been conducted, and the effect of electronegativity on the proton transfer in this system has been explained. First, the relevant hydrogen bond parameters and infrared vibrational spectra of the optimized geometrical configurations have been insightfully investigated. It is elucidated that the hydrogen bond is strengthened after photoexcitation, and it provides a driving force for excited‐state intramolecular proton transfer (ESIPT). In addition, the frontier molecular orbitals were analyzed, and the intramolecular charge transfer process in all Cit systems, the phenomenon of charge redistribution, facilitates the ESIPT reaction. By constructing potential energy surfaces for different transfer paths, the atomic electronegativity impact on the ESIPT dynamical behavior of the Cit system was determined. This work clarifies the mechanism of the intramolecular proton transfer process in the excited state of citrinin molecules and complements the theoretical study of the atomic electronegativity‐regulated citrinin system, which provides a corresponding theoretical basis for the design and synthesis of new luminescence‐adjustable citrinin systems.

Theoretical investigation of the electronic structure of the Rhodium Halides molecules RhF and RhCl with dipole moment calculation

The current study involves an ab initio exploration of the ground and low-lying excited electronic states of the rhodium halide molecules RhF and RhCl using the complete active space self-consistent field (CASSCF) with multireference configuration interaction (MRCI+Q) method including single and double excitations and with Davidson corrections. We investigated the potential energy curves, the transition and permanent electric dipole moments, the electronic energy relative to the ground state Te, the harmonic frequency ωe, the internuclear distance Re, and the rotational constant Be corresponding to each of the bounded states. Our findings demonstrate good agreement with the available experimental data. Notably, this work represents the inaugural theoretical investigation of the excited states of RhF and RhCl molecules, identifying the ground state of both to be X3Π, as observed in the sole two experimental investigations.

Fire Risk Reduction and Recover Energy Potential: A Disruptive Theoretical Optimization Model to the Residual Biomass Supply Chain

Rural fires have been a constant concern, with most being associated with land abandonment. However, some fires occur due to negligent attitudes towards fire, which is often used to remove agroforestry leftovers. In addition to the fire risk, this burning also represents a waste of the energy present in this residual biomass. Both rural fires and energy waste affect the three dimensions of sustainability. The ideal solution seems to be to use this biomass, avoiding the need for burning and recovering the energy potential. However, this process is strongly affected by logistical costs, making this recovery unfeasible. In this context, this study aims to propose an optimization model for this chain, focusing on the three dimensions of sustainability. The results of the present study comprise a summary of the current state of the art in supply-chain optimization, as well as a disruptive mathematical model to optimize the residual biomass supply chain. To achieve this objective, a literature review was carried out in the first phase, incorporating the specificities of the context under study to arrive at the final model. To conclude, this study provides a review covering several metaheuristics, including ant colony optimization, genetic algorithms, particle swarm optimization, and simulated annealing, which can be used in this context, adding another valuable input to the final discussion.