Bond Breaking Research Articles

Thermal decomposition and shock response mechanism of DNTF: Deep potential molecular dynamics simulations

A neural network deep potential (DP) is developed for the shock response and thermal decomposition mechanisms of 3,4-Bis(3-nitrofurazan-4-yl)furoxan (DNTF). This DP potential, trained on ab initio datasets, achieves the accuracy of density functional theory (DFT) and higher computational efficiency. The simulation results show that DNTF is anisotropic under shock loading. And the critical shock decomposition temperatures along the [100], [010], and [001] directions are 463.64 K, 451.85 K, and 486.69 K, respectively. For the first time, the low-temperature (<750 K) decomposition of DNTF is successfully simulated using molecular dynamics combined with DP model. The decomposition of DNTF begins with the O-N bond opening of the furoxan ring, followed by the breaking of the C-NO2 bond and opening of the furazan rings, under thermal conditions. The critical thermal decomposition is between 458.3 K and 562.5 K at a heating rate of 13.5 K/ps. The final products are CO2, N2, and CO, and the main intermediates are NO2, NO, and N2O. The activation energy of decomposition is 142.4 kJ/mol obtained by Ozawa method. This study not only provides a powerful tool for investigating the performance of DNTF but also offers a feasible approach for other energetic materials, advancing the field significantly.

Characterization and Prebiotic Activity in Vitro of Hydrolyzed Glucomannan Extracted from Fresh Porang Tuber (Amorphophallus Oncophyllus)

The technology for direct extraction of porang glucomannan (PG) from fresh tubers offers a faster and simpler process, yielding high-purity glucomannan. However, PG’s high viscosity and low solubility limit its use in the food, pharmaceutical, and health industries. Enzymatic hydrolysis of PG has the potential to improve these characteristics and enhance its prebiotic activity. This study aimed to examine the characteristics and prebiotic activity of porang glucomannan hydrolysate (PGH) derived from glucomannan extracted directly from the fresh tubers. PG was hydrolyzed under optimal conditions at 37.6 °C for 3 h, pH of 6.8, and an E/S of 0.8 % (w/w). Analysis of PGH included the degree of polymerization (DP), molecular weight (MW), viscosity, and solubility. Changes in the morphology, molecular structure, and composition of PGH were assessed through scanning electron microscopy (SEM), Fourier-transform infrared spectroscopy (FTIR), and high-performance liquid chromatography (HPLC), respectively. Prebiotic activity analysis was conducted by determining the prebiotic activity score in vitro. The results revealed that PGH was composed of 58 % mannohexaose, 40 % mannotriose, and 2 % mannobiose. Notably, PGH exhibited reduced granule size and a porous surface. FTIR analysis indicated a structural change in the PGH molecule after hydrolysis. The DP of PG decreased by 1000 times, and the MW decreased by 60 times, leading to a 700-fold reduction in the viscosity of PGH. In contrast, the solubility of PGH increased threefold, attributed to the disruption of glycosidic and hydrogen bonds between and within glucomannan molecules during hydrolysis. These modifications in PGH characteristics make it more readily fermentable by several Lactobacilli and Bifidobacteria without stimulating the growth of E. coli, resulting in a positive prebiotic activity score. As a result, PGH shows promise as a source of prebiotics and can be utilized in beverage products to enrich their nutritional value, consequently producing functional food. HIGHLIGHTS The hydrolysis of porang glucomannan (PG) altered its molecular structure and resulted in the formation of porang glucomannan hydrolysate (PGH) containing 58 % mannohexaose, 40 % mannotriose, and 2 % mannobiose. The degree of polymerization and molecular weight of PG decreased significantly by 1000 times and 60 times, respectively, leading to reduced viscosity and improved solubility of PGH. The changes in PGH characteristics due to hydrolysis made it more readily fermentable by various strains of Lactobacilli and Bifidobacteria, resulting in a positive prebiotic activity score. GRAPHICAL ABSTRACT

Study on the uniaxial tensile mechanical behavior of two-dimensional single-crystal aluminum nitride

Abstract To investigate the tensile behavior and mechanical properties of single-crystal aluminum nitride (AlN) at the microscopic level, molecular dynamics simulations were used to study the effects of crystal orientation, strain rate, environmental temperature, and hole defect size on fracture strength, fracture mechanism, and potential energy during uniaxial tensile. The results show that the tensile strength of AlN in the [100] crystal direction is stronger. The anisotropic behavior characteristics of Al-N bonds fracture mechanism, crack growth rate, and cracking degree are significant when stretched along the [100], [010], and [110] crystal directions. Under high temperature condition, the lattice structure undergoes changes, causing grain boundaries to move and slip. This facilitates the breaking of bonds, leading to a decrease in tensile strength and a reduction in stored potential energy. Hole defects cause more lattice damage, reducing the energy required for Al-N bonds breakage and facilitating the propagation of microcracks. Additionally, it was found that the strain rate affects the stress–strain behavior of the model. An increase in strain rate leads to an increase in breaking stress, and the rapid deformation of AlN results in more energy being stored in the lattice in the form of potential energy. Therefore, the tensile strength and potential energy are improved.

Carbodicarbene‐Stibenium Ion‐Mediated Functionalization of C(sp3)−H and C(sp)−H Bonds

AbstractMain‐group element‐mediated C−H activation remains experimentally challenging and the development of clear concepts and design principles has been limited by the increased reactivity of relevant complexes, especially for the heavier elements. Herein, we report that the stibenium ion [(pyCDC)Sb][NTf2]3 (1) (pyCDC=bis‐pyridyl carbodicarbene; NTf2=bis(trifluoromethanesulfonyl)imide) reacts with acetonitrile in the presence of the base 2,6‐di‐tert‐butylpyridine to enable C(sp3)−H bond breaking to generate the stiba‐methylene nitrile complex [(pyCDC)Sb(CH2CN)][NTf2]2 (2). Kinetic analyses were performed to elucidate the rate dependence for all the substrates involved in the reaction. Computational studies suggest that C−H activation proceeds via a mechanism in which acetonitrile first coordinates to the Sb center through the nitrogen atom in a κ1 fashion, thereby weakening the C−H bond which can then be deprotonated by base in solution. Further, we show that 1 reacts with terminal alkynes in the presence of 2,6‐di‐tert‐butylpyridine to enable C(sp)−H bond breaking to form stiba‐alkynyl adducts of the type [(pyCDC)Sb(CCR)][NTf2]2 (3 a–f). Compound 1 shows excellent specificity for the activation of the terminal C(sp)−H bond even across alkynes with diverse functionality. The resulting stiba‐methylene nitrile and stiba‐alkynyl adducts react with elemental iodine (I2) to produce iodoacetonitrile and iodoalkynes, while regenerating an Sb trication.

Carbodicarbene-Stibenium Ion-Mediated Functionalization of C(sp3)-H and C(sp)-H Bonds.

Main-group element-mediated C-H activation remains experimentally challenging and the development of clear concepts and design principles has been limited by the increased reactivity of relevant complexes, especially for the heavier elements. Herein, we report that the stibenium ion [(pyCDC)Sb][NTf2]3 (1) (pyCDC=bis-pyridyl carbodicarbene; NTf2=bis(trifluoromethanesulfonyl)imide) reacts with acetonitrile in the presence of the base 2,6-di-tert-butylpyridine to enable C(sp3)-H bond breaking to generate the stiba-methylene nitrile complex [(pyCDC)Sb(CH2CN)][NTf2]2 (2). Kinetic analyses were performed to elucidate the rate dependence for all the substrates involved in the reaction. Computational studies suggest that C-H activation proceeds via a mechanism in which acetonitrile first coordinates to the Sb center through the nitrogen atom in a κ1 fashion, thereby weakening the C-H bond which can then be deprotonated by base in solution. Further, we show that 1 reacts with terminal alkynes in the presence of 2,6-di-tert-butylpyridine to enable C(sp)-H bond breaking to form stiba-alkynyl adducts of the type [(pyCDC)Sb(CCR)][NTf2]2 (3 a-f). Compound 1 shows excellent specificity for the activation of the terminal C(sp)-H bond even across alkynes with diverse functionality. The resulting stiba-methylene nitrile and stiba-alkynyl adducts react with elemental iodine (I2) to produce iodoacetonitrile and iodoalkynes, while regenerating an Sb trication.

Molecular Dynamics Investigation of the Influenza Hemagglutinin Conformational Changes in Acidic pH.

The surface protein hemagglutinin (HA) of the influenza virus plays a pivotal role in facilitating viral infection by binding to sialic acid receptors on host cells. Its conformational state is pH-sensitive, impacting its receptor-binding ability and evasion of the host immune response. In this study, we conducted extensive equilibrium microsecond-level all-atom molecular dynamics (MD) simulations of the HA protein to explore the influence of low pH on its conformational dynamics. Specifically, we investigated the impact of protonation on conserved histidine residues (H1062) located in the hinge region of HA2. Our analysis encompassed comparisons between nonprotonated (NP), partially protonated (1P, 2P), and fully protonated (3P) conditions. Our findings reveal substantial pH-dependent conformational alterations in the HA protein, affecting its receptor-binding capability and immune evasion potential. Notably, the nonprotonated form exhibits greater stability compared to protonated states. Conformational shifts in the central helices of HA2 involve outward movement, counterclockwise rotation of protonated helices, and fusion peptide release in protonated systems. Disruption of hydrogen bonds between the fusion peptide and central helices of HA2 drives this release. Moreover, HA1 separation is more likely in the fully protonated system (3P) compared to nonprotonated systems (NP), underscoring the influence of protonation. These insights shed light on influenza virus infection mechanisms and may inform the development of novel antiviral drugs targeting HA protein and pH-responsive drug delivery systems for influenza.

The Role of Frustrated Lewis Pair in Catalytic Transfer Hydrogenation of Furfural using Nickel Single-Atom Catalysts: A Theoretical Study.

The burgeoning field of frustrated Lewis pair (FLP) heterogeneous catalysts has garnered significant interest in recent years, primarily due to their inherent ability to activate H-source molecules, thereby facilitating hydrogenation reactions. In this study, non-precious transition metal atoms were anchored onto several models of pyridinic nitrogen incorporated graphene sheet. Theoretical calculations substantiated energy barriers as low as 0.10 eV for isopropanol activation, thereby positioning these catalysts as highly promising candidates for catalytic transfer hydrogenation of furfural. Electronic structure analyses revealed that the H-O bond breakage in isopropanol molecules was significantly facilitated by the presence of FLP sites within the catalysts. Notably, both Ni-C2N and Ni-N6-C demonstrated exceptional potential as selective catalysts for the hydrogenation of furfural into furfuryl alcohol, exhibiting remarkably low barriers of only 0.65-0.72 eV for the rate-determining steps. The findings in this study are helpful to design FLP containing single atom catalysts for hydrogenation reactions.

Auricularia Auricula Polysaccharide-Mediated Green Synthesis of Highly Stable Au NPs

Polysaccharide-functionalized gold nanoparticles (Au NPs) exhibit a promising application in biomedical fields due to their excellent stability and functional properties. The Au NPs from Auricularia auricula polysaccharide (AAP) were successfully synthesized using a straightforward method. By controlling the mass fraction of AAP, pH, reaction temperature, reaction time, and concentration of gold precursor, the highly dispersed spherical AAP-functionalized Au NPs (AAP-Au NPs) were prepared. The Fourier transform infrared spectrometer (FT-IR) and X-ray photoelectron spectroscopy (XPS) indicated that the synthesis mechanism of AAP-Au NPs was as follows: the molecular chain of AAP undergoes a glycosidic bond breakage to expose the reduction terminus in the presence of gold precursor, which reduced Au(III) to Au(0), and itself was oxidized to carboxylate compounds for maintaining the stability of AAP-Au NPs. Additionally, based on the electrostatic interactions and steric forces, as-prepared AAP-Au NPs exhibit excellent stability at various pH (5–11), temperature (25–60 °C), 5 mmol/L glutathione, and 0.1 mol/L Na+ and K+ solutions. Furthermore, AAP-Au NPs retained the ability to scavenge DDPH and ABTS radicals, which is expected to expand the application of Au NPs in biomedical fields.

Acidic-basic-redox trifunctional Cu/P2W17V/{001}-TiO2 promotes photocatalytic lignin model conversion via tunable C-C/C-O cleavage

Developing multifunctional photocatalysts is promising for selective and tunable lignin conversion to valuable chemicals. Herein, recyclable TCP photocatalysts with acidic, basic, and redox sites were developed by integrating {001} facet-containing TiO2, Cu, and polyoxometalates P2W17V together. Lignin model compound with β-O-4 structure was effectively and adjustably transformed to aromatic aldehydes and phenol in photocatalysis, involving Cβ-centered radical-mediated Cα-Cβ bond cleavage and elimination-hydrolysis-induced Cβ-O bond cleavage. Cα-Cβ bond scission selectivity exceeded 90 % by prolonging reaction time, whereas Cβ-O bond breakage was pronounced at short reaction time. Cu interacted with reacting species, improved charge transfer, and promoted Cβ-O bond scission. P2W17V acted as acidic-basic-redox components, accelerated electron acceptance, and facilitated Cα-Cβ bond cleavage. Additionally, alkaline lignin could also be photocatalyzed to vanillin. This work presents the first instance of Cα-Cβ/Cβ-O bond breakage modulation by varying reaction time. The design of trifunctional photocatalyst provides a new way for deriving valuable products from lignin.

Sibling presence during fostering ameliorates endocrine stress profile changes in a social rodent species (Octodon degus) in a sex-specific manner

During early life, disruption of the parent-offspring bond can substantially impact development of offspring physiology and behavior. In rodents, it has been well-documented that parental separation, reduction in parental care, and cross-fostering can affect development of the endocrine stress response. For social species, however, several social factors may mitigate the stress of cross-fostering, such as remaining with other known adult caregivers or siblings. In this study, we cross-fostered a social rodent species (Octodon degus) with or without their siblings at postnatal day (PND) 8 and measured their endocrine stress response immediately after fostering (PND9) and at weaning (PND28). We found that female singly-fostered offspring displayed elevated baseline cortisol levels and reduced weight gain immediately after fostering. At weaning, female singly-fostered offspring continued to display elevated baseline cortisol levels compared to non-fostered female offspring, while singly-fostered males demonstrated weaker cortisol negative feedback strength compared to male offspring that were not fostered or were fostered with their siblings. These results suggest that sibling presence may help mitigate the stress of fostering, and that future studies should further examine other social conditions that may help reduce developmental consequences of long-term parental bond disruption.

Study on the damage characteristics of high-temperature superconducting cable insulation under air gap discharge

This study explores the impact of small air gaps in high-temperature superconducting cables on the insulating material polypropylene-laminated paper (PPLP), and the aging rules and mechanisms of the insulating material during practical uses. An air gap discharge test platform was built to simulate air gap fault defects of superconducting cables in the real operating environment. Hierarchical clustering method was used to divide the gap discharge process of defect model into four stages. Insulation damage assessment was conducted on the intermediate layer PP of the superconducting insulation material PPLP at different discharge stages, revealing surface changes and periodic alterations in dielectric properties. The morphological features, roughness, infrared spectra, dielectric loss, surface resistivity, and other phase characteristics of the superconducting insulation layer material were analyzed at different stages of air gap defects. Molecular group cracking in PP was attributed to the bond breakage on the main chain. These findings provide insights into high-temperature superconducting cable insulation under air gap discharge and provide a guideline for practical applications in semi-conductive industries.

Significance analysis of the attenuation coefficient of vibrations in a boron nitride–carbon nanotube under buckling and fracture: A molecular dynamics study

Boron nitride–carbon nanotubes (BN–CNTs), serving as nanomass sensors, exhibit fatigue characteristics, such as buckling or bond breakage, under impact from measured particles. However, the impact of such damage on the functionality of BN–CNTs remains unclear. Here, we use molecular dynamics simulations to investigate the performance of BN–CNTs mass sensors under impact by C60 particles, focusing on three critical states: buckling, bond breakage, and coexisting buckling and bond breakage. An analysis of the impact stress and mass responsivity shows that damaged beams have a lower mass detection capability than undamaged beams. The results of a paired t-test and an analysis of the decay coefficients and vibration frequencies of damaged nanobeams show that damaged nanobeams have a significantly lower quality factor than undamaged nanobeams. We use an energy equation to analyze the impact process of nanobeams for the first time, revealing that the change in the potential energy of the beam is a crucial influence factor of the beam critical state. This study provides insights into the damage to nanoscale mass sensors caused by impact.

Synthesis and Bioactivity Assessment of N-Aryl-Azasesamins

Sesamin, a tetrahydrofuran lignan, has gained significant attention over the past few decades due to its versatile medicinal activities. However, until now, the research on sesamin analogues has not been explored extensively. In this study, a series of new N-aryl-azasesamins were synthesized for the first time using sesamin as a raw material. The mechanism of the key breakage of the ethereal bond of the tetrahydrofuran ring in sesamin has been studied. The configuration of C6 in N-aryl-azasesamins was confirmed through NMR and X-ray single crystal refraction analyses. The results showed that the configuration of N-aryl-azasesamins was opposite to sesamin in C6. Subsequently, the N-aryl-azasesamins were evaluated for their antifungal and antitumor activities via micro-broth dilution and MTT assays. It was observed that none of the N-aryl-azasesamins exhibited inhibitory activity against the growth of C. albicans and C. neoformans at a concentration of 100 μg/mL. Most analogues showed no activity against HepG2 cells. However, 21c and 21k demonstrated antitumor activity after 24 h of incubation with IC50 values of 6.49 μM and 4.73 μM, respectively. These results suggest that some N-aryl-azasesamins exhibit significantly enhanced antitumor activity compared with sesamin.

Tailored Regulation of Graphite Microcrystals via Tandem Catalytic Carbonization for Enhanced Electrochemical Performance of Hard Carbon in the Low‐Voltage Plateau

AbstractThe sodium storage behavior in the plateau region is crucial for determining the capacity and rate capability of hard carbon (HC) anodes in sodium‐ion batteries (SIBs). Key structural features for achieving excellent plateau performance include extended graphite domains and increased interlayer spacing. However, synchronously optimizing these two structures is challenging due to their inherent trade‐off. Herein, a tandem catalytic carbonization strategy is developed to construct HC with long graphite domains (La = 5.31 nm) and large interlayer spacing (d002 = 0.389 nm) simultaneously. Comprehensive in situ and ex situ tests unravel the catalytic selective bond breaking and aromatization effects of ZnCl2, the catalytic graphitic layers enlargement and occupied effects of formed ZnO and Zn in different temperature stages, leading to the formation of the unique structure. The optimal HCZ‐0.1 exhibits a high reversible capacity of 346.9 mAh g−1 with a plateau capacity of 249.4 mAh g−1, and high‐rate performance (114.0 mAh g−1 at 5 A g−1). In addition, the sodium storage mechanism and origin of enhanced Na+ kinetics of HCZ‐0.1 are also revealed. This work offers a precise method to engineer the graphite microcrystal structure in HC for superior sodium storage in the plateau region.

Strain induced phase transitions and hysteresis in aluminium nitride: a density functional theory study

Computer atomistic simulations based on density functional theory were carried out to investigate strain induced phase transitions in aluminium nitride (AlN). The wurtzite to graphitic and graphitic to wurtzite transformations were investigated at the atomic level and their physical origins were identified. Both phase transitions were found to be of the first order. The wurtzite to graphitic phase transition takes place in the tensile regime at a strain value of +7%. The driving force for this transformation was identified to be an elastic instability induced by tensile strain. A hysteresis was demonstrated where the graphitic structure is separated from the wurtzite by a kinetic energy barrier. The origin of the observed hysteresis is due to the asymmetry of bond formation and bond breaking associated with the wurtzite to graphitic and graphitic to wurtzite transitions, respectively. A dynamic instability taking place at +3%, along the graphitic path, prevents the hysteresis to fully occur. The possible occurrence of the hysteresis has then to be taken into account when growing the graphitic phase by heteroepitaxy. Otherwise, maintaining the graphitic structure at low strain, through the hysteresis, offers new possibilities in the development of novel future applications.

Ultrastable cobalt-based chainmail catalyst for degradation of emerging contaminants in water

Developing stable and efficient cobalt-based catalysts for degradation of emerging contaminants (ECs) in water is deemed as a practical strategy to avoid secondary pollution in advanced oxidation processes (AOPs). Herein, we developed a ultrastable cobalt-based chainmail catalysts (Co-NC900) using 2, 2’-bipyridine-assistant pyrolysis method. More than 96.6 % of imidacloprid (IMD) in water could be degraded within 5 min in the presence of Co-NC900 and peroxymonosulfate (PMS). Amazingly, Co-NC900 still give 95 % degradation efficacy for IMD after15 runs. And only 0.083 μg L−1 of Co could be detected in the reaction mixture after continuous using 7 d. Density Functional Theory (DFT) calculations demonstrated that Co-NC900 can efficiently activate PMS through unique ping-pong mechanism (C-N bond breaking and re-forming process), and further degrade ECs. This study presents a novel approach for the development of efficient and stable metal-based catalysts for the removal of ECs from water.

Retrosynthetic Pathways of Decahydrofluorene-Alkaloid Microascones B

Microascones B is a compound that can be a candidate for antibacterial material and is discovered and obtained from marine-derived fungus with complex 12- or 13- membered ring structures. Since no one has provided the forward synthesis and retrosynthesis pathway, we have introduced a possible retro-synthesis pathway in this work. The retrosynthesis of this complicated compound can be done in several steps into starting materials. Some of the core retrosynthesis strategies contain the analysis of di-oxygenation patterns to break bonds retro-synthetically by applying aldol reactions and Grignard as well as anion addition. Moreover, the Diels-Alder reaction is also one of the core reactions to break those multiple rings in this retrosynthesis pathway

A static quantum embedding scheme based on coupled cluster theory.

We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment problem using a high-level CC method and address the environment problem with a lower-level Møller-Plesset (MP) perturbative method. This embedding approach inherits many conceptual developments from the hybrid second-order Møller-Plesset (MP2) and CC works by Nooijen [J. Chem. Phys. 111, 10815 (1999)] and Bochevarov and Sherrill [J. Chem. Phys. 122, 234110 (2005)]. We go beyond those works here by primarily targeting a specific localized fragment of a molecule and also introducing an alternative mechanism to relax the environment within this framework. We will call this approach MP-CC. We demonstrate the effectiveness of MP-CC on several potential energy curves and a set of thermochemical reaction energies, using CC with singles and doubles as the fragment solver, and MP2-like treatments of the environment. The results are substantially improved by the inclusion of orbital relaxation in the environment. Using localized bonds as the active fragment, we also report results for N=N bond breaking in azomethane and for the central C-C bond torsion in butadiene. We find that when the fragment Hilbert space size remains fixed (e.g., when determined by an intrinsic atomic orbital approach), the method achieves comparable accuracy with both a small and a large basis set. Additionally, our results indicate that increasing the fragment Hilbert space size systematically enhances the accuracy of observables, approaching the precision of the full CC solver.

Nitrogen‐Nitrogen Bond Breaking in Irradiation Products of Hexanitrohexaazaisowurtzitane (CL‐20)

AbstractWhile the primary result of an interaction of ionizing radiation with an organic material is the ejection of electrons from molecular orbitals producing cations, the free electrons can further interact, yielding excited states; and, potentially, anions. In this work, we computed reaction barriers and energies for N−N bond breaking in the CL‐20 cation, anion, and excited state to investigate if CL‐20 degradation is accelerated after radiation exposure. We focused on N−N bond dissociation because it is the rate‐determining step in the thermal degradation of CL‐20. We found that N−N cleavage rapidly takes place in the CL‐20 cation and anion with greatly reduced reaction energies as compared to CL‐20. We also outlined a potential path for photodissociation of the N−N bond. While CL‐20 is kinetically stable, initial degradation occurs readily in its irradiation products. This is of importance for the performance of the explosive after high‐dose exposure and influences aging if CL‐20 is irradiated at a low dose over extended periods of time.

Mechanism of microwave-assisted coal desulfurization with urea peroxide

To effectively remove organic sulfur from coal for higher resource efficiency, an innovative microwave-assisted urea peroxide for desulfurization system was designed. The experimental group with different microwave frequencies and the conventional pyrolysis control group were set up to prove the desulfurization effect of microwave in coordination with urea peroxide. The experimental results showed that under 1000 W microwave irradiation and the promotion of urea peroxide, the desulfurization efficiency can reach 67.29 %, with an increase of 38.32 % while the conventional pyrolysis is only 28.97 %. According to the Fourier transform infrared (FTIR) analysis, the effectiveness of microwave coordination with urea peroxide for desulfurization is explained from macroscopic point of view. Benzylidene thiol, dibenzyl sulfide, and dibenzyl disulfide were selected as model compounds for the quantum chemical calculation. The simulation results demonstrated that the changes in the pathway energy barriers for desulfurization align with the experimental material transformations, confirming the accuracy of the simulation. The sulfur-containing bonds of mercaptans will be destroyed to form hydrogen sulfide, and the undestroyed bonds will remain in the organic matter. After being oxidized, the sulfur-containing bond will break to form a water-soluble sulfonic acid free radical. The unoxidized sulfur bonds of thioethers will be destroyed to generate unstable phenyl free radicals and free sulfur radicals. To achieve stability, phenyl free radicals can pair to form diphenylethane or combine with other radicals (such as •H). In contrast, sulfur free radicals can only react with hydrogen radicals to form hydrogen sulfide. However, the limited availability of hydrogen radicals in the system restricts the desulfurization efficiency. After oxidation by urea peroxide, the thioethers will form sulfones. The sulfur-containing bonds will be fractured and directly generate phenyl and sulfur dioxide, which reduces the dependence on hydrogen free radicals. The three-dimensional desulfurization path of microwave collaboration with urea peroxide experiment was simulated and converted to the analytical bond breaking and formation mechanism. This study proved that microwave synergizes with urea peroxide can intensify the desulfurization process. It provides a high-efficiency method for the clean and green utilization of coal, which is conducive to supporting environmentally sustainable development.