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Two-state complex beyond Born–Oppenheimer theory for absorbing potential, radioactivity and spin–orbit coupling 超越玻恩-奥本海默理论的吸收势、放射性和自旋轨道耦合的二态络合物
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-10-24 DOI: 10.1007/s12039-026-02562-3
Akash Deep Das, P Ayushi Rao, Poonam Ahirwar, Amit Dubey, Soumya Mukherjee

In the last few decades, first principle based beyond Born–Oppenheimer (BBO) theory has been developed and widely applied for several molecular species of spectroscopic interest, triatomic reactive scattering processes as well as unit cells of solid crystals, where adiabatic potential energy surfaces (PESs) and non-adiabatic coupling terms (NACTs) appear as real-valued functions. On the other hand, in our recent work (J. Chem. Theory Comput., 2025, 21, 10166–10176), Complex BBO (CBBO) theory has been introduced to investigate the functional forms of complex mixing angles for Jahn–Teller (JT) distortion phenomenon vis-á-vis such theory has been employed on a benchmark molecular system of spectroscopic interest, benzene radical cation (C(_6)H(_6^+)). It is worth mentioning that, apart from the JT phenomenon, formulation of CBBO theory is indeed necessary for correct description of electron–nuclear couplings for two important phenomena/properties, namely, (a) complex absorbing potential and radioactivity, and (b) spin–orbit couplings. In order to construct diabatic Hamiltonian for such cases, earlier developed CBBO theory is extended in the present work. For case (a), adiabatic PESs are complex, but NACTs are real, whereas reverse situation originates for case (b) involving real adiabatic PESs and complex electron–nuclear couplings due to imaginary components of spin–orbit coupling terms.

The graphical abstract represents expressions of diabatic potential energy surfaces (PESs) and couplings for a system with two coupled electronic states for two different cases: complex adiabatic PESs matrix with real electron-nuclear couplings as well as real adiabatic PESs matrix with complex electron-nuclear (spin-orbit) couplings.

在过去的几十年里,基于Born-Oppenheimer (BBO)理论的第一原理已经发展并广泛应用于几种光谱感兴趣的分子物种,三原子反应散射过程以及固体晶体的单位细胞,其中绝热势能面(PESs)和非绝热耦合项(NACTs)表现为实值函数。另一方面,在我们最近的工作中(J. Chem。理论计算。(化学学报,2025,21,10166-10176),已引入络合BBO (CBBO)理论来研究Jahn-Teller (JT)畸变现象的络合混合角的功能形式vis-á-vis,该理论已用于光谱感兴趣的基准分子体系苯自由基阳离子(C (_6) H (_6^+))。值得一提的是,除了JT现象外,CBBO理论的表述对于正确描述电子-核耦合的两个重要现象/性质,即(a)复吸收势和放射性,(b)自旋轨道耦合,确实是必要的。为了构造这种情况下的非绝热哈密顿量,本文推广了先前发展的CBBO理论。对于情形(a),绝热PESs是复的,但NACTs是实的,而对于情形(b),由于自旋轨道耦合项的虚分量,涉及真实绝热PESs和复杂的电子-核耦合,则产生相反的情况。图解摘要给出了具有两个耦合电子态系统的绝热势能面及其耦合的表达式,分为两种情况:具有真实电子-核耦合的复合绝热势能面矩阵和具有复杂电子-核(自旋轨道)耦合的真实绝热势能面矩阵。
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引用次数: 0
Sustainable starch-derived thermoplastic elastomer (TPE) like graft copolymers with significant biodegradability 可持续淀粉衍生热塑性弹性体(TPE)类接枝共聚物具有显著的生物降解性
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-10-22 DOI: 10.1007/s12039-026-02587-8
Tashi Lamu Khrimey, Polash Pratim Dutta, Dhrubajyoti Haloi

Growing environmental concerns have driven the development of the sustainable thermoplastic elastomers (TPEs) from renewable resources. In this study, pristine starch (PS) was vinyl-functionalized (VFS), enhancing the grafting sites and subsequently grafted with methyl methacrylate (MMA, hard monomer) and butyl acrylate (BA, soft monomer) via ‘grafting through’ free radical polymerization. Three graft copolymers (VSG1, VSG2 and VSG3) were prepared by varying the MMA/BA ratio, maintaining a starch-to-monomer ratio of 50:50 (w/w). The resulting films, prepared via solvent casting, were analysed for their thermal, mechanical, surface, and structural properties. FT-IR, PXRD, 1H-NMR, SEM, TGA, and DSC confirmed successful functionalization and graft copolymer formation. DSC results revealed a substantial decrease in the glass transition temperature, indicating increased chain mobility and TPE-like behaviour. Contact angle analysis indicated that VSG1 showed higher hydrophobicity (110.6°) than VSG2 and VSG3. Mechanical characterization revealed that VSG1 exhibits a tensile strength of 6.06 MPa and an elongation at break of 67%, with its stress-strain curve indicating a ductile, elastomeric nature. Biodegradation testing demonstrated over 50% weight loss within a few weeks, confirming significant environmental degradability. Overall, the synthesized graft copolymers, particularly VSG1, exhibit promising biodegradable and sustainable characteristics, making them suitable candidates for eco-friendly material applications.

Graphical abstract

Graphical representation of grafting copolymer of MMA and BA on VFS via Grafting through approach to develop biodegradable TPE like material.

日益增长的环境问题推动了可再生资源可持续热塑性弹性体(tpe)的发展。在本研究中,原始淀粉(PS)被乙烯基功能化(VFS),增强接枝位点,随后通过自由基聚合接枝与甲基丙烯酸甲酯(MMA,硬单体)和丙烯酸丁酯(BA,软单体)接枝。通过改变MMA/BA的比例,保持淀粉单体比为50:50 (w/w),制备了3种接枝共聚物VSG1、VSG2和VSG3。通过溶剂铸造制备的薄膜,对其热、机械、表面和结构性能进行了分析。FT-IR, PXRD, 1H-NMR, SEM, TGA和DSC证实了成功的功能化和接枝共聚物的形成。DSC结果显示玻璃化转变温度大幅降低,表明链迁移率和tpe样行为增加。接触角分析表明,VSG1的疏水性(110.6°)高于VSG2和VSG3。力学特性表明,VSG1的抗拉强度为6.06 MPa,断裂伸长率为67%,应力-应变曲线具有延性和弹性。生物降解测试表明,在几周内重量减轻50%以上,证实了显著的环境可降解性。总的来说,合成的接枝共聚物,特别是VSG1,具有良好的可生物降解和可持续特性,使其成为环保材料应用的合适人选。通过接枝法在VFS上接枝MMA和BA共聚物的图形表示,开发可生物降解的类TPE材料。
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引用次数: 0
Exploring the electrochemical performance of heteroatom-doped C60 fullerene for sodium-ion battery anodes 探讨杂原子掺杂C60富勒烯在钠离子电池阳极中的电化学性能
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-10-22 DOI: 10.1007/s12039-026-02590-z
Haoxin Zhang, Shuangli Du, Dawei Zhang, Changling Li, Huan Zhang

Constructing efficient sodium-ion batteries is of extremely important strategic significance for the green transformation of the global energy structure. In order to promote the innovative breakthroughs of high-performance anode materials for sodium-ion batteries, this study uses the calculation method of density functional theory (DFT) to systematically explore and analyze the spatial configurations, electronic energy band structures, and reversible sodium storage performances of pure C60 fullerenes, a series of C59X (where X represents B, N, P, Si elements) derivatives doped with heteroatoms, and the intercalation complexes with sodium ions (including two systems: Na@C59X and Na+@C59X). B and N doping cause minor structural changes, while P and Si induce significant cage distortion due to their larger atomic radii. Doping generally reduces the HOMO–LUMO gap, enhancing conductivity, with the N-doped system showing the smallest gap (1.89 eV). Sodium embedding further tunes the electronic structure. All dopants increase the binding-energy voltage in sodium-embedded systems, with boron having the strongest effect (binding energy, −66.15 kcal·mol–1; cell voltage, −1.13 V). These results reveal a synergistic mechanism between heteroatom doping and sodium intercalation, providing theoretical guidance for designing advanced anode materials.

synopsis How can we make sodium-ion batteries more powerful? Boron doping of buckyballs (C60) is shown to create aneffi cient trap for sodium ions, leading to a signifi cant enhancement in battery voltage and stability. This molecular-scale design strategy presents a promising avenue for the development of sustainable, high-performance energystorage materials

构建高效钠离子电池对于全球能源结构的绿色转型具有极其重要的战略意义。为了推动钠离子电池高性能负极材料的创新突破,本研究采用密度函式理论(DFT)的计算方法,系统探索和分析了纯C60富勒烯系列掺杂杂原子的C59X(其中X代表B、N、P、Si元素)衍生物的空间构型、电子能带结构和可逆储钠性能。钠离子插层配合物(包括Na@C59X和Na+@C59X两种体系)。B和N掺杂引起的结构变化较小,而P和Si掺杂由于原子半径较大而引起明显的笼形畸变。掺杂通常会减小HOMO-LUMO隙,提高电导率,其中n掺杂体系的隙最小(1.89 eV)。钠的嵌入进一步调整了电子结构。所有的掺杂剂都增加了钠嵌入体系的结合能电压,其中硼的作用最强(结合能为- 66.15 kcal·mol-1,电池电压为- 1.13 V)。这些结果揭示了杂原子掺杂与钠嵌入之间的协同作用机制,为设计先进的阳极材料提供了理论指导。我们怎样才能使钠离子电池更强大呢?巴基球(C60)的硼掺杂被证明可以创建一个有效的钠离子陷阱,导致电池电压和稳定性的显着增强。这种分子尺度的设计策略为开发可持续的高性能储能材料提供了一条有前途的途径
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引用次数: 0
Cryogenic cooling of radioactive molecules for quantum sensing and metrology 用于量子传感和计量的放射性分子的低温冷却
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-10-22 DOI: 10.1007/s12039-026-02605-9
Krishnamoni Bora, Mridusmita Baruah, Kaushik Talukdar

By freezing a class of heavy, deformed molecules to the brink of absolute zero, scientists are developing promising systems for precision measurements that hold great significance in quantum sensing and metrology, providing a powerful tool for exploring their use in fundamental physics. Hutzler and co-workers recently demonstrated the production and cryogenic cooling of radioactive molecules, namely RaF, RaOH and RaOD, using a compact tabletop apparatus (Conn C J et al. 2026 Science 393 319–323). This achievement opens new avenues for combining high-fidelity metrology and quantum probing protocols for short-lived radioactive molecules, offering new opportunities to track down fundamental physics beyond the Standard Model.

Graphical abstract

Cryogenic cooling of short-lived radioactive molecules containing pear-shaped radium nuclei opens new opportunities for quantum sensing and metrology.

通过将一类重的、变形的分子冻结到绝对零度的边缘,科学家们正在开发有前途的精密测量系统,这在量子传感和计量学中具有重要意义,为探索它们在基础物理学中的应用提供了有力的工具。Hutzler和他的同事最近演示了放射性分子的生产和低温冷却,即RaF, RaOH和RaOD,使用一个紧凑的桌面设备(Conn C J et al. 2026 Science 393 319-323)。这一成就为结合高保真计量学和短寿命放射性分子的量子探测协议开辟了新的途径,为追踪超越标准模型的基础物理提供了新的机会。含有梨形镭核的短寿命放射性分子的低温冷却为量子传感和计量学开辟了新的机会。
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引用次数: 0
Anticancer nickel(II) aroylhydrazone complexes: From crystal structures to computational reactivity 抗癌镍(II)芳基腙配合物:从晶体结构到计算反应性
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-10-09 DOI: 10.1007/s12039-026-02578-9
Neema Ani Mangalam, Nithya Mohan, M R Prathapachandra Kurup, Savaş Kaya, Sultan Erkan, M Sithambaresan

Substituted aroylhydrazone based novel nickel(II) complexes (1–4) were synthesized and well characterized using different spectroscopic studies, magnetic susceptibility and conductivity measurements. The SCXRD studies revealed that the complex 3a is bis-ligated and exhibits distorted octahedral geometry with both ligands in enolate forms. Magnetic susceptibility measurements suggest an octahedral geometry around Ni(II) center for complexes 1–3 whereas 4 adopts a tetrahedral structure. The molecular structures of the complexes are optimized in the gas phase at B3LYP/SDD/6-31+G(d,p) level of theory and quantum chemical descriptors were calculated via computational method. Furthermore, molecular docking studies were conducted to evaluate the in silico anticancer activity of the complexes with breast (6CZ2) and lung cancer cell lines (1X2J). These results underscore their versatility as candidates for supramolecular chemistry and potential pharmacological applications.

Graphical Abstract

合成了基于取代芳基腙的新型镍(II)配合物(1-4),并通过不同的光谱研究、磁化率和电导率测量对其进行了表征。SCXRD研究表明,该配合物3a为双连接结构,两种配体均呈烯醇酯形式,呈畸变八面体结构。磁化率测量表明配合物1-3在Ni(II)中心周围呈八面体结构,而配合物4则呈四面体结构。在B3LYP/SDD/6-31+G(d,p)理论水平下对配合物的分子结构进行了优化,并通过计算方法计算了量子化学描述符。此外,通过分子对接研究,评价了复合物与乳腺癌(6CZ2)和肺癌细胞系(1X2J)的硅基抗癌活性。这些结果强调了它们作为超分子化学和潜在药理应用候选者的多功能性。图形抽象
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引用次数: 0
SBA-15-supported CoCr2O4 nanoparticle as an efficient catalyst for the green oxidation of arylboronic acids to phenols sba -15负载的CoCr2O4纳米颗粒作为芳基硼酸绿色氧化制酚的高效催化剂
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-10-09 DOI: 10.1007/s12039-026-02582-z
Xingxian Xu, Xuejun Xu, Rongrong Zhang, Saiyue Zhang, Shiyi Ye, Yuqian Ning, Shengxian Zhao, Yuanyuan Pang, Kun Wang

A mesoporous SBA-15-supported spinel-type CoCr2O4 nanoparticle catalyst is reported for the mild and rapid oxidation of arylboronic acids to phenols. ICP-MS, SEM-EDS, TEM, XRD, XPS and BET characterizations confirmed the catalyst featured well-ordered mesoporous structure, large specific surface area, uniform pore size and homogeneous immobilization of CoCr2O4 nanoparticles. Under ambient conditions, the catalyst enabled smooth oxidation of various boronic acids in bio-derived 2-methyltetrahydrofuran using aqueous H2O2 as the green oxidant. Efficient conversion was achieved within several minutes. For sensitive substrates, side reactions were significantly suppressed when the reaction was carried out under cooled conditions. The catalyst exhibited excellent stability and reusability, maintaining excellent yield even after multiple recycling in the oxidation of 3-chlorophenylboronic acid. With its high efficiency, mild and environmentally benign conditions, and exceptional recyclability, this catalyst presents strong potential for the industrial synthesis of phenolic compounds.

Graphical abstract

报道了一种介孔sba -15负载尖晶石型CoCr2O4纳米颗粒催化剂,用于芳基硼酸的温和快速氧化成酚类。ICP-MS、SEM-EDS、TEM、XRD、XPS和BET表征证实该催化剂具有介孔结构有序、比表面积大、孔径均匀、固载CoCr2O4纳米颗粒均匀等特点。在环境条件下,该催化剂能够以H2O2水溶液作为绿色氧化剂,在生物衍生的2-甲基四氢呋喃中顺利氧化各种硼酸。在几分钟内就实现了有效的转换。对于敏感底物,当反应在冷却条件下进行时,副反应被明显抑制。该催化剂具有良好的稳定性和可重复使用性,在3-氯苯硼酸氧化过程中多次循环使用仍能保持良好的收率。该催化剂具有高效、温和、环保、可循环利用等特点,在工业合成酚类化合物方面具有很强的潜力。图形抽象
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引用次数: 0
Ruthenium catalyzed, solvent controlled site selective mono- and di-alkylation of indene using alcohols 钌催化,溶剂控制的位置选择性单烷基化和二烷基化用醇
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-10-09 DOI: 10.1007/s12039-026-02575-y
Devendra Tiwari, Raman Vijaya Sankar, Chidambaram Gunanathan

Herein, a simple, site-selective, and solvent-controllable mono and di-alkylation of indene with alcohols is demonstrated. An assortment of unactivated aliphatic and benzylic alcohols underwent alkylation, providing the desired mono or dialkylated products. Catalytic reactions carried out in toluene provided selective mono-C3 alkylation of indene using alcohols. Remarkably, reactions performed in hexane resulted in dialkylation of indene at the C1 and C3 positions. Both primary and secondary alcohols provided successful mono- and di-alkylation reactions. Water molecule is the only by-product obtained in this catalytic process. Mechanistic studies suggest the involvement of an aldehyde intermediate, hydrogenation and isomerization of the unsaturated intermediate by the ruthenium dihydride species. Kinetic isotopic effect studies indicate the oxidation of alcohol as the rate determining step.

Graphical abstract

Solvent-controlled and site-selective alkylation of indene with alcohols is developed. Employing toluene and hexane provided the selective C3 monoalkylation and C1/C3 dialkylation, respectively. Primary and secondary alcohols are compatible, producing water as the only by-product. Involvement of an aldehyde intermediate, hydrogenation-isomerization of the unsaturated intermediate by Ru-H2species is proposed.

在这里,一个简单的,位置选择性的,溶剂可控的茚与醇的单烷基化和二烷基化被证明。各种未活化的脂肪族和苯基醇进行烷基化,提供所需的单烷基化或二烷基化产物。在甲苯中进行的催化反应提供了用醇选择性的单c3烷基化。值得注意的是,在己烷中进行的反应导致了茚在C1和C3位置的双化。伯醇和仲醇都进行了成功的单烷基化和二烷基化反应。水分子是该催化过程中唯一的副产物。机理研究表明,二氢化钌参与了醛中间体、不饱和中间体的氢化和异构化。动力学同位素效应研究表明,醇的氧化是反应速率的决定步骤。图示:研究了吲哚与醇的溶剂控制和位置选择性烷基化反应。甲苯和己烷分别进行了选择性的C3单烷基化和C1/C3双烷基化。伯醇和仲醇是相容的,唯一的副产物是水。在醛中间体的参与下,不饱和中间体被Ru-H2species加氢异构化。
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引用次数: 0
Copper-catalyzed dehydrogenative C–O coupling by direct α-C–H bond activation of 1,4-dioxane: Synthesis of (E)-1-(2-((1,4-dioxan-2-yl)oxy)phenyl)-2-phenyldiazene 铜催化α-C-H键直接活化1,4-二恶烷脱氢C-O偶联:(E)-1-(2-(1,4-二恶烷-2-基)氧)苯基)-2-苯二氮杂烯的合成
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-10-09 DOI: 10.1007/s12039-026-02571-2
Jia-Sheng Song, Wen-Qiang Xia, Shu-Qi Miao, Ming Wei, Dong-Sheng Chen

We reported the synthesis of (E)-1-(2-((1,4-dioxan-2-yl)oxy)phenyl)-2-phenyldiazene by copper-catalyzed dehydrogenative C–O coupling reaction, which proceeded through the direct activation of the sp³ C–H bond of 1,4-dioxane. Under the optimized conditions, using 10 mol% Cu(OAc)2 as the catalyst and 3 equivalents of TBHP as the oxidant in 1,4-dioxane at 100 °C for 3 hours, the desired product was obtained in good yield. This reaction proceeded under mild conditions with high yield and excellent atom economy.

Graphical abstract

A copper-catalyzed dehydrogenative C-O coupling was developed to synthesize (E)-1-(2-((1,4-dioxan-2-yl)oxy)phenyl)-2-phenyldiazene. Utilizing 10 mol% Cu(OAc)2 and 3 equivalents of TBHP in 1,4-dioxane at 100 °C, the protocol achieves direct sp2 C-H bond activation, affording the desired product with high yield and excellent atom economy.

本文报道了铜催化脱氢C-O偶联反应,通过直接激活1,4-二恶烷的sp³C-H键,合成了(E)-1-(2-(1,4-二恶烷-2-基)氧苯基)-2-苯二氮杂烯。在优化条件下,以10 mol%的Cu(OAc)2为催化剂,3等量的TBHP为氧化剂,在1,4-二氧六烷中,在100℃下反应3小时,得到了收率较高的理想产物。该反应在温和的条件下进行,收率高,原子经济性好。建立了铜催化脱氢C-O偶联反应合成(E)-1-(2-(1,4-二恶烷-2-基)氧)苯基)-2-苯二氮烯。在100℃的条件下,利用10 mol%的Cu(OAc)2和3等价物在1,4-二氧六烷中实现sp2 C- h键的直接活化,获得了高收率和优异的原子经济性所需的产物。
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引用次数: 0
Ni0.5Co0.5Fe2O4@SiO2-PTA magnetic nanocomposite: An efficient catalyst for benzimidazole synthesis with antibacterial potential Ni0.5Co0.5Fe2O4@SiO2-PTA磁性纳米复合材料:一种具有抗菌潜力的苯并咪唑合成催化剂
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-10-09 DOI: 10.1007/s12039-026-02566-z
Asmita A Ingale, Raju P Kagne, Rohit R Topkar, Prasad M Swami, Ankush M Sargar

This study produced and characterized a new phosphotungstic acid-functionalized hybrid nanomaterial, Ni0.5Co0.5Fe2O4@SiO2-PTA, using XRD, FTIR, SEM, EDS and TGA-DTA analysis. The Ni0.5Co0.5Fe2O4@SiO2-PTA has been used as an effective catalyst for the synthesis of benzimidazole derivatives via condensation of aromatic aldehydes with o-phenylenediamine in water at ambient temperature. Furthermore, this methodology offers several advantages, such as high yield of product, shorter reaction time, use of green solvent and a magnetically recoverable nanocomposite that could be reused at least five times without substantial loss of efficiency. An additional synthesized catalyst was evaluated for antibacterial activity on Gram-positive Bacillus subtilis and Gram-negative Escherichia coli using the well diffusion method.

Graphical abstract

采用XRD、FTIR、SEM、EDS、TGA-DTA等分析手段,制备了一种新型磷钨酸功能化杂化纳米材料Ni0.5Co0.5Fe2O4@SiO2-PTA。Ni0.5Co0.5Fe2O4@SiO2-PTA作为一种有效的催化剂,用于芳香醛与邻苯二胺在常温下在水中缩合合成苯并咪唑衍生物。此外,该方法具有收率高、反应时间短、使用绿色溶剂和磁性可回收的纳米复合材料等优点,可以重复使用至少五次而不会造成效率的重大损失。采用孔扩散法考察了合成的催化剂对革兰氏阳性枯草芽孢杆菌和革兰氏阴性大肠杆菌的抑菌活性。图形抽象
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引用次数: 0
Fluctuations and irreversibility: Historical and modern perspectives 波动和不可逆性:历史和现代的观点
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-10-01 DOI: 10.1007/s12039-026-02568-x
Sounak Bandyopadhyay, Arnab Ghosh

This article traces the development of fluctuation theory and its deep connection to irreversibility, from equilibrium to near-equilibrium, and finally to far-from-equilibrium systems. Classical fluctuation theorems, which capture the statistical behaviour of thermodynamic systems far from equilibrium, are now well established. Their quantum counterparts, however, remain an active area of research. This review, highlights recent advances by linking quantum fluctuation theorems with linear response theory, offering new insights into the nature of quantum fluctuations and irreversibility in the near-equilibrium regime. Particular emphasis is placed on dissipated work in quantum systems as a pathway to observing non-classical effects in quantum thermodynamics. Understanding quantum fluctuations is not only essential for clarifying the foundations of irreversibility but also crucial for the development of novel quantum technologies, including quantum computers, sensors and metrological devices.

本文追溯了涨落理论的发展及其与不可逆性的深刻联系,从平衡到近平衡,最后到远平衡系统。经典涨落定理捕捉了远离平衡的热力学系统的统计行为,现在已经很好地建立起来。然而,它们的量子对应物仍然是一个活跃的研究领域。本综述强调了将量子涨落定理与线性响应理论联系起来的最新进展,为近平衡状态下量子涨落和不可逆性的本质提供了新的见解。特别强调的是在量子系统中的耗散工作,作为观察量子热力学中的非经典效应的途径。理解量子涨落不仅对澄清不可逆性的基础至关重要,而且对新型量子技术的发展也至关重要,包括量子计算机、传感器和计量设备。
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引用次数: 0
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