Next Materials最新文献_第6页

Recent advances in CO2 adsorption using aerogel materials: A review 使用气凝胶材料吸附二氧化碳的最新进展：综述

Next Materials

Pub Date : 2024-10-05 DOI: 10.1016/j.nxmate.2024.100388

Salem A. Bahadi , Ahmed H. Hassan , Sagheer A. Onaizi

The rapidly increasing concentration of carbon dioxide (CO₂) in the atmosphere, primarily due to industrial processes and fossil fuel combustion, presents a serious environmental challenge. As a potent greenhouse gas, CO₂ contributes significantly to global warming and climate change, necessitating innovative solutions for its capture and sequestration. Numerous materials have been developed and employed for CO₂ capture. Among these materials, aerogels have emerged as a promising class of adsorbents for effective CO₂ capture. The synthesis of aerogels allows for tailored textural characteristics and surface chemistries, making them highly effective in capturing CO₂. Innovations in aerogel technology have focused on enhancing their CO₂ uptake capacity, selectivity, and stability under operational conditions. Although there are some existing reviews on CO₂ capture using various materials, comprehensive evaluations focusing on aerogels for CO₂ capture remain scarce in the literature. This highlights the novelty of this article and points out to the need for comprehensive reviews, as the one presented herein, to tackle recent progress, consolidate knowledge, and highlight gaps in this rapidly expanding field. Accordingly, this review article explores recent advances in the development and application of aerogel materials for CO₂ capture, highlighting their potential to address this global issue. This article also systematically examines the modifications and optimizations of aerogels for improved performance, from the incorporation of amine functionalities to the development of composite and hybrid aerogel structures. Additionally, various aspects (i.e., adsorption mechanism, reactor configuration, techno-economic and life cycle analyses, and regeneration) of CO₂ capture using aerogels are covered. Moreover, this review article identifies key areas for future research and development, emphasizing the need for continued innovation in material science to enhance the functionality and commercial viability of aerogels in CO₂ capture applications. Accordingly, this review article offers detailed insights into aerogels as a vital solution to mitigate the adverse effects of increased atmospheric CO₂.

大气中的二氧化碳（CO2）浓度迅速增加，主要是由于工业生产过程和化石燃料燃烧造成的，这给环境带来了严峻的挑战。作为一种强效温室气体，二氧化碳在很大程度上导致了全球变暖和气候变化，因此需要创新的二氧化碳捕集与封存解决方案。目前已经开发并使用了许多用于捕获二氧化碳的材料。在这些材料中，气凝胶已成为一类有望有效捕获二氧化碳的吸附剂。气凝胶的合成允许定制纹理特征和表面化学成分，使其在捕获二氧化碳方面非常有效。气凝胶技术的创新主要集中在提高其二氧化碳吸收能力、选择性以及在操作条件下的稳定性。虽然目前已有一些关于使用各种材料捕获二氧化碳的综述，但以气凝胶捕获二氧化碳为重点的全面评估在文献中仍然很少见。这凸显了本文的新颖性，并指出需要像本文这样的综合综述，以探讨最新进展、巩固知识并突出这一快速发展领域的差距。因此，这篇综述文章探讨了用于二氧化碳捕集的气凝胶材料在开发和应用方面的最新进展，强调了它们在解决这一全球性问题方面的潜力。本文还系统地探讨了为提高气凝胶性能而对其进行的改性和优化，包括胺功能的加入以及复合和混合气凝胶结构的开发。此外，文章还涵盖了利用气凝胶捕获二氧化碳的各个方面（即吸附机理、反应器配置、技术经济和生命周期分析以及再生）。此外，这篇综述文章还指出了未来研究和开发的关键领域，强调需要在材料科学方面不断创新，以增强气凝胶在二氧化碳捕集应用中的功能和商业可行性。因此，这篇综述文章详细介绍了气凝胶作为缓解大气中二氧化碳增加的不利影响的重要解决方案。

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引用次数: 0

How artificial intelligence shapes the future of biomaterials? 人工智能如何塑造生物材料的未来？

Next Materials

Pub Date : 2024-10-04 DOI: 10.1016/j.nxmate.2024.100381

Masoud Mozafari

Biomaterials are playing a transformative role in modern medicine, revolutionizing both diagnosis and treatment options. The advent of advanced artificial intelligence (AI) tools is poised to significantly impact the field of biomaterials. AI is expected to play a critical role not only in the design and development of biomaterials but also in establishing new standards and refining definitions within this domain. AI can provide invaluable assistance by offering sophisticated tools to organize and analyze vast amounts of data. By leveraging AI’s capabilities, researchers can efficiently sift through extensive datasets, interpret results, and verify the efficacy of new biomaterials across a wide range of applications. This data-driven approach facilitates a deeper understanding of biomaterial interactions and performance, ensuring that new innovations meet rigorous standards. In this era, refining definitions and establishing a universal understanding are crucial for evaluating biomaterials more efficiently. AI can help achieve this by identifying patterns and correlations that might be overlooked by traditional methods, leading to more precise and reliable criteria for biomaterial assessment. Looking ahead, the integration of comprehensive data and advanced AI tools is expected to significantly enhance the effectiveness and quality of biomaterials. This synergy will ensure that biomaterials can meet the diverse and evolving needs of modern medicine, driving forward innovations that improve patient outcomes and healthcare practices.

生物材料在现代医学中发挥着变革性的作用，彻底改变了诊断和治疗方案。先进人工智能（AI）工具的出现将对生物材料领域产生重大影响。预计人工智能不仅将在生物材料的设计和开发方面发挥关键作用，还将在该领域建立新标准和完善定义方面发挥重要作用。人工智能可以通过提供先进的工具来组织和分析海量数据，从而提供宝贵的帮助。利用人工智能的能力，研究人员可以高效地筛选大量数据集、解释结果并验证新型生物材料在广泛应用中的功效。这种数据驱动的方法有助于深入了解生物材料的相互作用和性能，确保新的创新成果符合严格的标准。在这个时代，完善定义和建立普遍理解对于更高效地评估生物材料至关重要。人工智能可以通过识别传统方法可能忽略的模式和相关性来帮助实现这一目标，从而为生物材料评估制定更精确、更可靠的标准。展望未来，综合数据与先进人工智能工具的整合有望显著提高生物材料的有效性和质量。这种协同作用将确保生物材料能够满足现代医学多样化和不断发展的需求，推动创新，改善患者的治疗效果和医疗实践。

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引用次数: 0

Construction of WO3 nanowires artificial solid electrolyte interphase on silicon nanoparticles with sea urchin like structure for improving silicon anode stability 在具有海胆状结构的硅纳米颗粒上构建 WO3 纳米线人工固体电解质相，以提高硅阳极的稳定性

Next Materials

Pub Date : 2024-10-04 DOI: 10.1016/j.nxmate.2024.100390

Qiao Wu , Xiaolai Luo , Lisha Zhou , Xiang Shen , Luhua Lu

Giant volumetric variation of silicon during repeat lithiation/delethiation process leads to structure failure of silicon-based anodes and thus their initial high capacitance is hard to be maintained under long-run cyclic charging/discharging. Construction porous structure silicon composites and formation of artificial solid electrolyte interphase (SEI) coating on silicon particles are two effective ways to improve stability of silicon-based anodes. In this work, above two strategies are combined to construct a composite of inorganic artificial SEI WO₃ nanowires/Si nanoparticles with sea urchin like porous structure via simple hydrothermal method. The silicon nanoparticles act as seeds for around 70 nm average diameter WO₃ nanowires formation in compared with that of WO₃ nano-rods around 500 nm diameter without Si nanoparticle seeds. The WO₃ nanowire artificial SEI coating is found to be effective in preventing SEI overgrowth and their network provides spaces for volumetric variation of silicon nanoparticles in the bulk anode matrix during cyclic test, leading to reversible charging/discharging of stable bulk anode in compared with pure silicon anode of fast capacitance decay. The gravimetric capacitance of optimized composite reaches 1410.6 mAh·g⁻¹ and its capacity remains 1039 mAh·g⁻¹ after 200 cycles.

硅在重复锂化/脱硫过程中的巨大体积变化会导致硅基阳极的结构失效，因此其初始高电容很难在长期循环充放电过程中保持不变。构建多孔结构硅复合材料和在硅颗粒上形成人工固体电解质相（SEI）涂层是提高硅基阳极稳定性的两种有效方法。在这项研究中，通过简单的水热法，将上述两种策略结合起来，构建了一种具有海胆状多孔结构的无机人工 SEI WO3 纳米线/硅纳米颗粒复合材料。硅纳米粒子是形成平均直径约 70 nm WO3 纳米线的种子，而没有硅纳米粒子种子的 WO3 纳米棒直径约为 500 nm。与电容快速衰减的纯硅阳极相比，WO3 纳米线人工 SEI 涂层可有效防止 SEI 过度生长，其网络可在循环测试期间为硅纳米颗粒在块状阳极基体中的体积变化提供空间，从而实现稳定块状阳极的可逆充放电。优化后的复合材料的重力电容达到 1410.6 mAh-g-1，循环 200 次后，其电容仍为 1039 mAh-g-1。

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引用次数: 0

Enhancing Venetian traditional marmorino with TiO2 and ZnO for antimicrobial protection – A case study 用二氧化钛和氧化锌增强威尼斯传统马尔默里诺酒的抗菌保护--案例研究

Next Materials

Pub Date : 2024-09-30 DOI: 10.1016/j.nxmate.2024.100384

Andrea Campostrini , Sabrina Manente , Elena Ghedini , Alessandro Di Michele , Federica Menegazzo

Venetian marmorino is a traditional plaster that has been used since the 15th century, in several palaces in Venice and ancient villas throughout the Veneto region. While this material has considerable durability, it remains susceptible to various surface degradation processes. An effective means to mitigate such events is through the application of photocatalytic coatings. These coatings employ just oxygen from the atmosphere and light as energy source to degrade both organic and inorganic environmental pollutants, confer self-cleaning properties, and reduce bacterial attacks or fungal growth.

In this work titania (TiO₂) and zinc oxide (ZnO) were incorporated into the marmorino, both as top coating and within the mortar itself. The biocidal efficacy of these additives was assessed through optical microscopic observations of fungal colonies grown on the marmorino mock-ups with differing compositions or finish layers. Two Fungi Penicillium italicum and Cladosporium spherospermum were selected as reference microorganisms attacking wall materials in Venice. Hence, a more detailed analysis utilizing electron microscopy (SEM) was conducted to confirm the biocidal properties.

The experimental results demonstrate that the development of a high-tech multifunctional marmorino capable not only of reducing environmental pollutants but of preventing surface degradation and inhibiting fungal growth. This inhibition leads to a reduction in biodegradation, resulting in a diminished ability to take root and lack of spore development.

威尼斯 marmorino 是一种传统灰泥，自 15 世纪以来一直用于威尼斯的几座宫殿和整个威尼托地区的古老别墅。虽然这种材料具有相当的耐久性，但仍然容易受到各种表面降解过程的影响。光催化涂层是缓解此类问题的有效方法。在这项工作中，二氧化钛（TiO2）和氧化锌（ZnO）作为表层涂料和砂浆本身都被添加到了马尔默里诺中。这些添加剂的杀菌效果是通过光学显微镜观察真菌菌落在不同成分或饰面层的 marmorino 模型上的生长情况来评估的。两种真菌意大利青霉（Penicillium italicum）和球孢壳霉（Cladosporium spherospermum）被选为侵蚀威尼斯墙体材料的参考微生物。实验结果表明，开发出的高科技多功能马尔默里诺不仅能减少环境污染物，还能防止表面降解和抑制真菌生长。这种抑制作用会导致生物降解能力降低，从而导致生根能力减弱和孢子发育不良。

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引用次数: 0

Numerical simulation of temperature field and stress field of laser cladding Stellite6 激光熔覆 Stellite6 的温度场和应力场数值模拟

Next Materials

Pub Date : 2024-09-30 DOI: 10.1016/j.nxmate.2024.100385

Qing Chai , Danyang Zhang , Hang Zhang , Yan Xing , Shuo Yin

To comprehensively investigate the evolution of the stress field, a three-dimensional thermodynamic model of laser cladding was developed in this paper. By analyzing the physical process and constructing a mathematical model, the temperature transfer and stress distribution were calculated. The simulation examined the evolution and distribution of stress at various scanning speeds, discussing the interplay between the temperature field and the stress field during rapid heating and cooling. Residual stress was measured through X-ray diffraction in experiments, and the crack distribution within the cladding layer was observed. The findings indicated that the stress values calculated from the simulation model aligned well with the experimental results. By combining experimental data, we conducted a qualitative analysis of the distribution of residual stresses and the trends of crack initiation, leading to the proposal of an optimized processing scheme that significantly enhances the quality and reliability of the cladding layer.

为了全面研究应力场的演变，本文建立了激光熔覆的三维热力学模型。通过分析物理过程和构建数学模型，计算了温度传递和应力分布。模拟研究了不同扫描速度下应力的演变和分布，讨论了快速加热和冷却过程中温度场和应力场之间的相互作用。实验中通过 X 射线衍射测量了残余应力，并观察了包层内的裂纹分布。研究结果表明，模拟模型计算出的应力值与实验结果十分吻合。结合实验数据，我们对残余应力的分布和裂纹产生的趋势进行了定性分析，从而提出了一种优化的加工方案，该方案可显著提高包覆层的质量和可靠性。

引用次数: 0

Optimising the fused filament fabrication process employing the experimental design approach: An expository paradigm under cold weather conditions and lightweight specimens 采用实验设计方法优化熔融长丝制造工艺：寒冷气候条件和轻质试样下的说明性范例

Next Materials

Pub Date : 2024-09-28 DOI: 10.1016/j.nxmate.2024.100387

Praveen Kumar , Rajneesh Patel , Indraj Singh , Sanat Agrawal , John D. Kechagias

Among all 3D printing technologies, open chamber filament material extrusion (ME) is a rapidly growing technique to many extents. Despite the benefits, various topics concerning the robustness and quality of the 3D−printed parts remain vague, especially when operating in cold weather conditions. An engineering polymer, acrylonitrile−butadiene−styrene (ABS), has been utilised due to its immense applicability in automotive industries and its low cost. However, different process parameters, their correlation, and various environmental factors affect the enactment of filament ME components. In the current research, the effect of ME 3D printing process parameters such as layer thickness, extrusion temperature, and raster angle were selected after preliminary testing and optimised for surface roughness and tensile strength for ABS under cold weather conditions for 60 % infill rate lightweight specimens by using response surface methodology (RSM). It has been observed that mean surface roughness decreases as layer thickness and raster angle decrease and extrusion temperature increases (close to 4.24 µm). Maximum tensile strength is also reported at minimum layer thickness and higher extrusion temperature. Furthermore, the tensile fractured surface morphology has revealed the close packing of layers at 0º/90º raster angle, 240 ºC extrusion temperature, and 0.1 mm layer thickness (about 31 MPa). The study outcomes can assist industries operating in cold weather conditions in their pursuit of achieving high mechanical performance and superior surface finish. Beyond optimizing print quality, the study highlights the need for developing more resilient printing methodologies that can adapt to environmental fluctuations. Furthermore, this research offers a valuable contribution to sustainability efforts, as achieving high performance with lightweight materials can reduce material waste and energy consumption.

在所有三维打印技术中，开腔长丝材料挤压（ME）技术在许多方面都得到了快速发展。尽管好处多多，但有关三维打印部件的坚固性和质量的各种话题仍然模糊不清，尤其是在寒冷天气条件下操作时。丙烯腈-丁二烯-苯乙烯（ABS）是一种工程聚合物，因其在汽车行业的广泛应用和低廉的成本而被广泛使用。然而，不同的工艺参数、它们之间的相关性以及各种环境因素都会影响长丝 ME 组件的成型。在当前的研究中，经过初步测试，选择了层厚、挤出温度和光栅角度等 ME 3D 打印工艺参数的影响，并使用响应面方法（RSM）对 ABS 在寒冷气候条件下填充率为 60% 的轻质试样的表面粗糙度和拉伸强度进行了优化。据观察，平均表面粗糙度随着层厚度和光栅角的减小以及挤压温度的升高而减小（接近 4.24 µm）。在最小层厚和较高挤压温度下，拉伸强度也达到最大。此外，拉伸断裂表面形态显示，在 0º/90º 光栅角、240 ºC 挤压温度和 0.1 mm 层厚（约 31 兆帕）条件下，层间紧密堆积。研究成果有助于在寒冷气候条件下运营的行业实现高机械性能和卓越的表面光洁度。除了优化印刷质量，这项研究还强调了开发适应环境波动的弹性印刷方法的必要性。此外，这项研究还为可持续发展做出了宝贵贡献，因为利用轻质材料实现高性能可以减少材料浪费和能源消耗。

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引用次数: 0

Density Functional Theory (DFT) perspectives of thermoelectric transportation in Sr-doped LaCoO3 掺锶 LaCoO3 热电传输的密度泛函理论 (DFT) 前景

Next Materials

Pub Date : 2024-09-28 DOI: 10.1016/j.nxmate.2024.100383

Zoha Afzal , Sajid Butt , Muhammad Rizwan , Sajid Ur Rehman , Saeeda Sajjad , Zahid Usman , Ghulam M. Murtaza

The density functional theory (DFT) approach has been widely used to inquire thermoelectric properties of several classes of materials before their practical deployment. In the present work, a series of Sr-doped LaCoO₃ has been modeled to simulate their temperature dependent thermoelectric properties. The calculated band structure reveals metallic nature of all the compositions. The synergetic effects of partial doping of Sr at La-site along with the structural transition of LaCoO₃ from cubic to rhombohedral, results in a simultaneous increase in the electrical conductivity and Seebeck coefficient. Furthermore, electrons were the majority charge carriers as evidenced by the negative Seebeck coefficient values. The optimized Sr-doping contents has resulted in the highest power factor (PF) value of 1422 µW/mK² at 600 K which is about 200 % larger than that of the pure LaCoO₃. The highest value for dimensionless figure-of-merit (ZT) is 0.069 which is slightly overestimated because the lattice thermal part of the total thermal conductivity was ignored. These findings paved a valuable path to understand the intriguing doping effects over structural and thermal transportation mechanism in LaCoO₃.

密度泛函理论（DFT）方法已被广泛用于研究几类材料在实际应用前的热电性能。本研究建立了一系列掺杂锶的 LaCoO3 模型，以模拟它们随温度变化的热电性能。计算得出的带状结构显示了所有成分的金属性质。在 La 位上部分掺入 Sr 以及 LaCoO3 的结构从立方体转变为斜方体的协同效应导致导电率和塞贝克系数同时增加。此外，电子是主要的电荷载流子，塞贝克系数为负值就是证明。经过优化的掺锶含量使 600 K 时的功率因数 (PF) 达到最高值 1422 µW/mK2，比纯 LaCoO3 高出约 200%。无量纲功率因数 (ZT) 的最高值为 0.069，由于忽略了总热导率中的晶格热量部分，该值被略微高估。这些发现为了解掺杂对 LaCoO3 结构和热传输机制的影响铺平了一条宝贵的道路。

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引用次数: 0

Novel compositionally disordered (Pb,Sr)WO4 single-crystalline scintillation material for X- and gamma-ray scanners 用于 X 射线和伽马射线扫描仪的新型成分无序 (Pb,Sr)WO4 单晶闪烁材料

Next Materials

Pub Date : 2024-09-27 DOI: 10.1016/j.nxmate.2024.100386

M. Korzhik , A. Amelina , A. Fedorov , A. Bondarau , P. Karpyuk , I. Komendo , Yu Borovlev , V. Mechinsky , A. Postupaeva , V. Shlegel , I. Shpinkov , A. Vasil’ev

Heavy, bright, and fast single-crystalline scintillation material (Pb,Sr)WO₄ was produced and characterized for the first time. Incongruently melted material was obtained by the solution-melt method under the conditions of spontaneous crystallization. It has a density of 7.3 g/cm³ and an effective charge of Z_eff = 71. The scintillation kinetics are characterized by a decay constant of 490 ns, while the light yield of scintillation is measured to be 13 500 ph/MeV, both at room temperature. A fabrication of the new low-temperature melting single crystalline tungstate family’s material opens the door for better and cheaper scintillators for X-ray and γ-ray detectors, in particular for radiographic scanners and medical imaging devices.

首次生产出重型、明亮、快速的单晶闪烁材料 (Pb,Sr)WO4，并对其进行了表征。在自发结晶条件下，通过溶液熔融法获得了不协调熔融材料。它的密度为 7.3 g/cm3，有效电荷为 Zeff = 71。闪烁动力学的衰变常数为 490 ns，闪烁光产率为 13 500 ph/MeV，均在室温下测量。这种新型低温熔融单晶钨酸盐族材料的制造为更好、更便宜的 X 射线和 γ 射线探测器闪烁体，特别是射线扫描仪和医疗成像设备闪烁体的制造打开了大门。

引用次数: 0

Enhancing the supercapacitive performance of soot material induced with manganese cobaltite (MnCo2O4) for supercapacitor application 提高锰钴酸盐（MnCo2O4）诱导的烟尘材料在超级电容器应用中的超级电容性能

Next Materials

Pub Date : 2024-09-24 DOI: 10.1016/j.nxmate.2024.100382

Stephen A. Darko , Shambach T. Puplampu , Daniel Yeboah , K. Mensah-Darkwa

Processing waste carbonaceous materials into useful products presents a sustainable alternative to its recovery. An effective and environmentally benign way of reusing such waste is to convert them into electrodes capable of supporting energy conversion reactions. This study introduces a cost-effective synthesis of a composite electrode for supercapacitor application using a waste carbonaceous soot obtained from Tema Steels Limited, a local steel manufacturing company in Ghana, having it subjected through thermal treatment at 500 °C and synergizing with annealed MnCo₂O₄ to augment the soot’s supercapacitive capabilities. The fabricated composite electrode comprises treated (thermally activated) soot combined with annealed MnCo₂O₄ material in 1:1 mass ratio, using a facile hydrothermal synthesis technique. Halogen like chlorine negatively affect the supercapacitive performance of soot, the as-received soot was subjected to a 500°C, 2-hour thermal treatment to optimize its performance, effectively reducing chlorine content from 4.1 to 2.1 at. weight percent and notably augmenting its specific surface area (SSA). SSA increased from 183.3 m²g⁻¹ to 253.3 m²g⁻¹, a 27.6 % increment after thermal treatment. The electrode’s supercapacitive performance was utilized using a 3 M KOH electrolyte solution employed in a three-electrode system. Attaining a current density of 3Ag⁻¹, the composite electrode achieved a specific capacitance of 2818 Fg⁻¹. The fabricated composite electrode demonstrated a stable charge/discharge capability by retaining around 87 % of its capacity after 10,000 cycles, establishing its practicality for applications in electrochemical storage.

将含碳废料加工成有用的产品是一种可持续的废料回收替代方法。将这些废料转化为能够支持能量转换反应的电极，是重新利用这些废料的一种有效且对环境无害的方法。本研究介绍了一种用于超级电容器的复合电极的成本效益合成方法，该方法利用从加纳当地一家钢铁制造公司特马钢铁有限公司获得的废弃碳质烟尘，将其在 500 °C 下进行热处理，并与退火钴酸锰协同作用，以增强烟尘的超级电容器能力。利用简便的水热合成技术，制造出的复合电极由经过处理（热激活）的烟尘与退火钴酸锰材料按 1:1 的质量比组合而成。氯等卤素会对烟尘的超级电容器性能产生负面影响，为了优化烟尘的性能，对收到的烟尘进行了 500°C 的 2 小时热处理，有效地将氯含量从 4.1 重量百分比降至 2.1 重量百分比，并显著提高了其比表面积（SSA）。热处理后，比表面积从 183.3 m2g-1 增加到 253.3 m2g-1，增幅达 27.6%。在三电极系统中使用 3 M KOH 电解质溶液时，电极的超级电容性能得到了充分发挥。复合电极的电流密度为 3Ag-1，比电容为 2818 Fg-1。制造出的复合电极具有稳定的充放电能力，在 10,000 次循环后仍能保持约 87% 的电容量，从而确立了其在电化学存储应用中的实用性。

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引用次数: 0

Co-crystals of thiobarbituric acid and N-heterocyclic compounds: Synthesis, structural, solubility, computational, and antilymphoma activity 硫代巴比妥酸和 N-杂环化合物的共晶体：合成、结构、溶解性、计算和抗淋巴瘤活性

Next Materials

Pub Date : 2024-09-23 DOI: 10.1016/j.nxmate.2024.100375

Nidhi Goel , Hem Lata , Dhananjay S. Raghubanshi , Shiv Govind Rawat , Ajay Kumar , Naresh Kumar

Two new co-crystals (1–2) were prepared by the reaction of 2-thiobarbituric acid with N-heterocyclic compounds, and successfully characterized. X-ray analysis shows that 1 and 2 have zig-zag and ladder like supramolecular frameworks, respectively. HOMO-LUMO analysis of optimized geometries confirmed the lesser band gap of 1 and 2. Co-crystals 1–2 have solubility values of 19.737 and 25.652 mg/ml, respectively, and they may have good bioactivity. The cytotoxic activity of 1–2 indicated the tumor growth inhibitory ability of 1 and 2 against T cell lymphoma. Interestingly, apoptosis evaluation by Wright-Giemsa and DAPI staining suggested that 1 and 2 mediated tumor cell death through apoptosis induction. In addition, the estimation of glucose, pH, and NO also indicated the possible role of inhibited glucose uptake and augmented NO production in the cell death mediated by 1 and 2.

通过 2-硫代巴比妥酸与 N-杂环化合物的反应，制备了两种新的共晶体（1-2），并成功对其进行了表征。X 射线分析表明，1 和 2 分别具有之字形和梯形超分子框架。对优化几何结构进行的 HOMO-LUMO 分析证实，1 和 2 的带隙较小。共晶体 1-2 的溶解度分别为 19.737 毫克/毫升和 25.652 毫克/毫升，可能具有良好的生物活性。1-2 的细胞毒性活性表明 1 和 2 对 T 细胞淋巴瘤具有抑制肿瘤生长的能力。有趣的是，通过 Wright-Giemsa 和 DAPI 染色进行的凋亡评估表明，1 和 2 通过诱导凋亡介导肿瘤细胞死亡。此外，对葡萄糖、pH 值和 NO 的评估也表明，1 号和 2 号药物可能抑制了葡萄糖的摄取，增加了 NO 的产生，从而介导了细胞死亡。

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引用次数: 0