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Potency of Silicon for Enhanced Rice Productivity: A Revelation for Global Food Security 硅对提高水稻产量的作用:全球粮食安全的启示
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-03 DOI: 10.1007/s12633-024-03102-9
G. Srivani, G. Senthil Kumar, M. Janaguiraman, P. Murali Arthanari, P. Malathi, R. Sathya Priya, N. Jagathjothi, M. Yuvaraj, P. Parasuraman

In the current era, a wide range of biotic and abiotic stresses are becoming more prevalent across the globe, which can limit the growth of plants, especially the prime crops. Silicon (Si) fertilizer is known as an ecologically compatible and biologically approachable technique for enhancing rice crop resilience to various stresses. This review comprehensively explores the standpoint of silica fertilizers focusing on their multifaceted roles in improving plant health, stress tolerance, optimizing rice productivity and sustainability. Silica, in the form silicic acid is actively absorbed by rice roots through transporters such as LSi1, LSi2, and LSi3 then transported within root cells via diffusion. This movement is essential for stress mitigation, as silicon deposition in various tissues forms a protective barrier against pest and diseases. In rice cultivation silica is crucial for enhancing structural integrity, disease resistance and stress tolerance, ultimately contributing to more robust plants and improved yield. Silica enriches enzyme activity, particularly antioxidant enzymes like superoxide dismutase (SOD), catalase anhydrase and IAA oxidase contributing to stress tolerance with improved productivity. Its deposition within plant tissues strengthens cell walls, fortifies defences against pathogens and enables better adaptation to environmental fluctuations, ensuring the resilience and productivity of these vital crops. Si effect on mitigating biotic stresses including rice stem borer, leaf folder, sheath blight and blast by triggering physical and biochemical defence mechanisms; abiotic stresses, frequent in rice crop like salinity, drought, and heavy metal toxicity by improving osmotic adjustment, safeguarding ion homeostasis, and reducing oxidative damage.

当今时代,各种生物和非生物胁迫在全球范围内变得越来越普遍,这可能会限制植物的生长,尤其是主要农作物。众所周知,硅(Si)肥是一种生态兼容、生物可及的技术,可增强水稻作物对各种胁迫的抗逆性。本综述从硅肥的角度进行了全面探讨,重点关注硅肥在改善植物健康、提高抗逆性、优化水稻生产力和可持续性方面的多方面作用。硅酸形式的二氧化硅通过 LSi1、LSi2 和 LSi3 等转运体被水稻根系积极吸收,然后通过扩散作用在根系细胞内进行运输。由于硅沉积在各种组织中,形成了抵御病虫害的保护屏障,因此这种移动对缓解压力至关重要。在水稻栽培中,二氧化硅对增强结构完整性、抗病性和抗逆性至关重要,最终可使植株更加健壮,提高产量。白炭黑能增强酶的活性,特别是超氧化物歧化酶(SOD)、过氧化氢酶和 IAA 氧化酶等抗氧化酶,有助于提高抗逆性和产量。它在植物组织中的沉积可强化细胞壁,增强对病原体的防御能力,并能更好地适应环境波动,确保这些重要作物的抗逆性和生产力。通过触发物理和生化防御机制,Si 可减轻生物胁迫,包括水稻螟虫、叶夹病、鞘枯病和稻瘟病;通过改善渗透调节、保障离子平衡和减少氧化损伤,可减轻非生物胁迫,如水稻作物中常见的盐度、干旱和重金属毒性。
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引用次数: 0
Optimization of Electrical and Optical Losses in Thin c-Si Bifacial PERC Solar Cells to Module Level Through Modeling 通过建模优化薄膜晶体硅双面 PERC 太阳能电池中的电损耗和光损耗,使其达到模块水平
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-08-02 DOI: 10.1007/s12633-024-03104-7
Khushi Muhammad Khan, Sofia Tahir, Waqas Ahmad, Rasmiah S. Almufarij, Elsammani Ali Shokralla, Salhah Hamed Alrefaee, Mohamed Abdelsabour Fahmy, Islam Ragab, Arslan Ashfaq, A. R. Abd-Elwahed

The cost of bifacial monocrystalline silicon passivated emitter and rear contact solar cells at the module level can be decreased by optimizing the wafer size. This research work has studied electrical and optical loss analysis for 180–90 µm wafer sizes. The solution of thinned 90 µm PERC solar cells to the module level, its performance, and comparison to the reference (180 µm) and undesigned (90 µm) PERC cells have been addressed through SunSolve simulations. A 72-cell bifacial c-Si PERC solar module was simulated with an optimized wafer thickness of 90 µm. The cell performance at a longer wavelength was improved by depositing Al2O3/SiNx/SiOx films on the rear of PERC solar cells. SiOx, SiNx, SiNy, and SiO2 films were deposited on the front side of the PERC solar cell to improve light absorption at shorter wavelengths. The present simulation design with optimized performance led to an average increase of open circuit voltage of 24.7 mV from 699.3 mV to 724 mV, an average increase of fill factor of 0.89% from 79.06% to 79.95%, and an average increase of packing conversion efficiency of 0.96% from 21.78% to 22.74%, as compared to the designed (90 µm) and reference (180 µm) cells. The simulation results showed that the designed cell absolute efficiency has improved compared to the reference cell. The optimized PERC solar cell and its parameters simulated a 72-cell bifacial solar module. The module showed average values of 51.75 V, 9.181 A, 384.3 W, 80.9% and 19.72% for Voc, Isc, Pmp, FF and efficiency. The bifaciality factor of the present module was 78.4% under standard test conditions (STC).

通过优化硅片尺寸,可以降低模块级双面单晶硅钝化发射极和后触点太阳能电池的成本。这项研究工作研究了 180-90 µm 硅片尺寸的电气和光学损耗分析。通过 SunSolve 仿真,研究了模块级薄化 90 微米 PERC 太阳能电池的解决方案、其性能以及与参考(180 微米)和未设计(90 微米)PERC 电池的比较。模拟了一个 72 个电池的双面晶体硅 PERC 太阳能模块,优化后的晶片厚度为 90 微米。通过在 PERC 太阳能电池背面沉积 Al2O3/SiNx/SiOx 薄膜,提高了电池在更长波长下的性能。在 PERC 太阳能电池的正面沉积了 SiOx、SiNx、SiNy 和 SiO2 薄膜,以改善较短波长的光吸收。与设计(90 微米)和参考(180 微米)电池相比,本仿真设计的优化性能使开路电压从 699.3 mV 到 724 mV 平均提高了 24.7 mV,填充因子从 79.06% 到 79.95% 平均提高了 0.89%,包装转换效率从 21.78% 到 22.74% 平均提高了 0.96%。模拟结果表明,与参考电池相比,设计电池的绝对效率有所提高。经过优化的 PERC 太阳能电池及其参数模拟了 72 个电池的双面太阳能模块。该模块的 Voc、Isc、Pmp、FF 和效率的平均值分别为 51.75 V、9.181 A、384.3 W、80.9% 和 19.72%。在标准测试条件(STC)下,该组件的双面系数为 78.4%。
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引用次数: 0
Inverted Pyramidal Porous Silicon by Chemical Etching and PECVD Rebuilding for Selective Gas Sensing 通过化学蚀刻和 PECVD 重建技术实现用于选择性气体传感的倒金字塔多孔硅
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-31 DOI: 10.1007/s12633-024-03100-x
Sonia Ben Slama, Faycel Saadallah, Tomas Fiorido, Mouna Grich, Fehri Krout, Marc Bendahan, Wissem Dimassi, Mongi Bouaicha

Nanostructured silicon is a promising material for many recent applications. In this work, inverted pyramidal porous silicon is synthesized by two stages metal assisted etching followed by PECVD rebuilding. At first, nanowires are obtained by conventional Ag assisted chemical etching at the surface of monocrystalline silicon wafer. Then, Inverted pyramidal (IP) macroporous structure is obtained by dipping the sample in HNO3: Ni solution after nanowire harvesting. Finally, PECVD is used to build deep holes on the porous surface template. The depth of the pyramidal holes can be tuned by deposition time and silane pressure. The macroporous structure characteristics are investigated by many techniques such as XRD, SEM, FTIR, reflectivity and impedance. Sensing tests of IP layers for different gases show their selectivity for NO2.

纳米结构硅是一种应用前景广阔的材料。在这项工作中,通过两个阶段的金属辅助蚀刻和 PECVD 重建,合成了倒金字塔多孔硅。首先,在单晶硅片表面用传统的银辅助化学蚀刻法获得纳米线。然后,将样品浸泡在 HNO3:镍溶液中浸泡,获得倒金字塔形(IP)大孔结构。最后,使用 PECVD 在多孔表面模板上构建深孔。金字塔孔的深度可通过沉积时间和硅烷压力进行调节。通过 XRD、SEM、傅里叶变换红外光谱、反射率和阻抗等多种技术研究了大孔结构的特性。IP 层对不同气体的传感测试表明,它们对二氧化氮具有选择性。
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引用次数: 0
On the Stability of the Concentration of Silicon Ions in LiCl–KCl-CsCl-K2SiF6 Melts During Electrolysis 论电解过程中 LiCl-KCl-CsCl-K2SiF6 熔体中硅离子浓度的稳定性
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-31 DOI: 10.1007/s12633-024-03096-4
Yulia Parasotchenko, Andrey Suzdaltsev, Yuriy Zaikov

In this work, the interaction of K2SiF6 with LiCl–KCl-CsCl chloride melts was studied using cyclic voltammetry and atomic emission spectroscopy analysis, depending on their cationic composition in the temperature range from 550 to 665 °C. It has been determined that an increase in the CsCl/LiCl ratio leads to a decrease in the rate of decomposition of the K2SiF6 additive due to the formation of compounds with greater stability due to the replacement of the cation and the predominance of the corresponding reactions. Based on the results of ICP-AES, a decrease in the concentration of silicon ions in the melt during electrolysis was detected, and its final values in the melts at the end of the 12-h exposure were determined. During electrolysis, the silicon concentration also decreases, and in the case of a short electrolysis duration (up to 4 h), it is possible to maintain a sufficient concentration to be carried out without introducing additional K2SiF6 in the process. The optimal composition for electrodeposition was also determined, and it was found that a high LiCl content in the melt leads to the formation of lithium fluoride and its inclusion in the deposit.

在这项工作中,使用循环伏安法和原子发射光谱分析法研究了 K2SiF6 与 LiCl-KCl-CsCl 氯化物熔体的相互作用,这取决于它们在 550 至 665 °C 温度范围内的阳离子成分。结果表明,氯化铯/氯化锂比率的增加会导致 K2SiF6 添加剂的分解率降低,这是因为阳离子的置换作用和相应反应的主导作用形成了稳定性更强的化合物。根据 ICP-AES 的结果,检测到电解过程中熔体中硅离子浓度的下降,并确定了 12 小时暴露结束时熔体中硅离子浓度的最终值。在电解过程中,硅的浓度也会下降,在电解时间较短(最长 4 小时)的情况下,可以保持足够的浓度,在不引入额外 K2SiF6 的情况下进行电解。此外,还确定了电沉积的最佳成分,发现熔体中的高氯化锂含量会导致氟化锂的形成并将其纳入沉积物中。
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引用次数: 0
Synthesis of a Novel Platinum Catalyst and Its Application in the Photoactivated Hydrosilylation Reaction 新型铂催化剂的合成及其在光活化氢硅烷化反应中的应用
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-30 DOI: 10.1007/s12633-024-03103-8
Weifu Zhang, Guo Jiang, Kai Liao

Photocatalyzed hydrosilication has the advantages of high reaction efficiency and environmental friendliness. However, the cost of photosensitive platinum catalysts is very high, hindering their applications. In this work, a novel and cost-effective photosensitive platinum catalyst is synthesized and can effectively catalyze the hydrosilylation reaction under ultraviolet light. It is found that Pt catalysts exhibit catalytic activity under ultraviolet light when the ratio of Platinum chloride bonding and cyclopentadienyl (Pt-Cl:Cp) is higher than 1:1.2. The cost is reduced by 50%. The structure of this platinum catalyst is characterized using FTIR and NMR techniques. Under ultraviolet light, the new photosensitive platinum catalyst’s catalytic efficiency increases from approximately 5% to 60%. The viscosity of prepared silicone rubber was measured. Results show that the prepared silicone rubber has a storing time of over 30 days in shaded environments, and can be completely cured within 2 min under ultraviolet light. The thermal decomposition residual mass of photocured silicone rubber products is as high as 70%, having good thermal stability. As the content of the platinum catalyst increases from 20 to 100 ppm, the reaction conversion rate of the hydrosilylation reaction increases from 43 to 60%. The hardness of the silicone rubber also increases from the initial 11 degrees to 20 degrees. This novel photosensitive platinum catalyst has potential applications in 3D printing and electronic packaging.

光催化水硅化具有反应效率高和环保的优点。然而,光敏铂催化剂的成本非常高,阻碍了其应用。本研究合成了一种新型、高性价比的光敏铂催化剂,并能在紫外光下有效催化加氢硅烷化反应。研究发现,当氯化铂键与环戊二烯键(Pt-Cl:Cp)的比例大于 1:1.2 时,铂催化剂在紫外光下表现出催化活性。成本降低了 50%。傅立叶变换红外光谱和核磁共振技术对这种铂催化剂的结构进行了表征。在紫外光下,新型光敏铂催化剂的催化效率从约 5%提高到 60%。测量了制备的硅橡胶的粘度。结果表明,制备的硅橡胶在遮光环境下的储存时间超过 30 天,并可在紫外线照射下 2 分钟内完全固化。光固化硅橡胶产品的热分解残余质量高达 70%,具有良好的热稳定性。当铂催化剂的含量从 20ppm 增加到 100ppm 时,加氢硅烷化反应的转化率从 43% 增加到 60%。硅橡胶的硬度也从最初的 11 度增加到 20 度。这种新型光敏铂催化剂有望应用于三维打印和电子包装领域。
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引用次数: 0
Tailoring Optical Bandpass Filters in Sodium Silicate Glass: Impact of CuO Incorporation 在硅酸钠玻璃中定制光学带通滤波器:掺入氧化铜的影响
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-30 DOI: 10.1007/s12633-024-03090-w
G. O. Rabie, Amr M. Abdelghany, Ahmed H. Hammad

The research aims to characterize a melt-quenched sodium silicate glass doped with different concentrations of copper oxide (CuO) as an optical filter material. Sodium oxide (Na2O) was fixed at 45 mol%, whereas CuO was introduced to the glass network at the expense of Na2O, from 0.2 to 0.8 mol%. The silicate network comprises Si–O–Si vibrations in symmetrical and assymmetrical modes, with the formation of non-bridging oxygens (NBOs) as a result of the presence of the modifiers NaO6 and distorted tetragonal CuO6 units. The optical transmittance was zero in the UV region and in the visible region starting from 600–900 nm, depending on the glass composition and the CuO ratio. The glass containing 0.6 mol% CuO had a maximum transmittance peak (T = 0.64) at 450 nm, whereas the glass containing 0.8 mol% CuO exhibited a low transmittance peak (T = 0.28) at 450 nm. The optical parameters were discussed in terms of the effect of CuO, in which the optical band gap varied from 3.168 eV to 2.819 eV as the CuO changed from 0 to 0.8 mol%. Other important parameters like Urbach energy, refractive index, and their related variables were determined and discussed. The glass density of sodium silicate glass is 2.478 g/cm3, which has been slightly increased to 2.491 g/cm3 due to the effect of the CuO dopant. Furthermore, as the CuO content increased, the optical basicity increased from 1.222 to 1.237, indicating that the glass was thermodynamically stable.

该研究旨在描述一种掺杂了不同浓度氧化铜(CuO)的熔淬硅酸钠玻璃作为光学滤光材料的特性。氧化钠(Na2O)的浓度固定为 45 摩尔%,而氧化铜则以 Na2O 为代价引入玻璃网络,浓度从 0.2 摩尔% 到 0.8 摩尔%不等。硅酸盐网络包括对称和不对称模式的 Si-O-Si 振动,由于改性剂 NaO6 和扭曲的四方 CuO6 单元的存在,形成了非桥接氧(NBO)。根据玻璃成分和 CuO 比例的不同,紫外区和 600-900 纳米可见光区的透光率均为零。含 0.6 mol% CuO 的玻璃在 450 纳米波长处有一个最大透射峰(T = 0.64),而含 0.8 mol% CuO 的玻璃在 450 纳米波长处有一个较低的透射峰(T = 0.28)。根据氧化铜的影响讨论了光学参数,其中当氧化铜含量从 0 摩尔%变为 0.8 摩尔%时,光带隙从 3.168 eV 变为 2.819 eV。还测定并讨论了其他重要参数,如乌尔巴赫能、折射率及其相关变量。硅酸钠玻璃的玻璃密度为 2.478 g/cm3,由于 CuO 掺杂剂的影响,玻璃密度略微增加到 2.491 g/cm3。此外,随着 CuO 含量的增加,光学碱度从 1.222 增加到 1.237,表明该玻璃具有热力学稳定性。
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引用次数: 0
Performers of Si3N4 Concentrations on Morphology and Electrical Behavior for New Quinary Fabrication PEO-CMC-PANI/GO@Si3N4 Nanocomposites for Electronic Devise and Gas Sensor Application 用于电子设备和气体传感器的新型二元制 PEO-CMC-PANI/GO@Si3N4 纳米复合材料的 Si3N4 浓度对形态和电学行为的影响
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-27 DOI: 10.1007/s12633-024-03092-8
Rawaa A. Abdul-Nabi, Ehssan Al-Bermany

Gas sensors are critical topics, attracting scientists and industries for their ability to work in different environments for safety and environmental monitoring applications. The impact of various concentrations of silicon nitride (Si3N4[Y%]) (Y = 0.2, 2.2, and 4.2%) compact with synthesis graphene oxide (GO[0.8%]) as (GO[0.8%]@Si3N4[Y%]) hybrid nanomaterials loaded into newly ternary blend polyethylene oxide, carboxymethyl cellulose, and nano polyaniline (PEO[60%]-CMC[30%] -PANI[x%]) to fabricated newly nanocomposites for nanochemical NO2 gas sensor. Sol–gel and ultrasonic mixing methods were used to make nanocomposites, which were then dried out on glass slides using thermal evaporation to characterize the sensors. Images from field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM) showed that the shape and porosity of the surface changed a lot. These changes, along with the attachment of nanomaterials, are key to how well it can sense gases. The Fourier-transform infrared spectroscopy (FTIR) spectra showed that the sample components had strong physical and network interactions. X-ray diffraction (XRD) indicated a semi-crystalline behavior in all samples. Dialectical constant and loss were reduced, whereas AC electrical conductivity improved with the increase in the content of Si3N4. The gas sensor ran at three temperatures (RT, 100 °C, and 200 °C). All of the nanofilm sensors behaved like p-type semiconductors, and when the oxidized gas NO2 was turned on, the electrical resistance went down. The best sensitivity to NO2 was (6.89%) at RT, with a response time of (16 s) and a recovery time of (19 s) for a loading ratio of 3 wt.% hybrid nanomaterials. The study provides an excellent nanochemical gas sensor for NO2 gas for manufacturing applications.

气体传感器是一个重要课题,因其能够在不同环境下工作,用于安全和环境监测应用而吸引着科学家和工业界。不同浓度的氮化硅(Si3N4[Y%])(Y = 0.2、2.2 和 4.2%)与合成氧化石墨烯(GO[0.8%])作为(GO[0.8%]@Si3N4[Y%])杂化纳米材料负载到新的三元共混物聚氧化乙烯、羧甲基纤维素和纳米聚苯胺(PEO[60%]-CMC[30%]-PANI[x%])中,制成新的纳米复合材料,用于纳米化学二氧化氮气体传感器。采用溶胶凝胶法和超声波混合法制备纳米复合材料,然后在玻璃载玻片上用热蒸发法干燥,以表征传感器的特性。场发射扫描电子显微镜(FESEM)和透射电子显微镜(TEM)的图像显示,表面的形状和孔隙率发生了很大变化。这些变化以及纳米材料的附着是决定传感器能否很好地感知气体的关键。傅立叶变换红外光谱(FTIR)显示,样品成分具有很强的物理和网络相互作用。X 射线衍射 (XRD) 显示,所有样品都呈半晶体状。随着 Si3N4 含量的增加,辩证常数和损耗都有所降低,而交流导电性则有所提高。气体传感器在三个温度下(RT、100 °C 和 200 °C)运行。所有纳米薄膜传感器都表现得像 p 型半导体,当氧化气体 NO2 接通时,电阻下降。当混合纳米材料的负载率为 3 wt.% 时,在 RT 温度下对 NO2 的最佳灵敏度为(6.89%),响应时间为(16 秒),恢复时间为(19 秒)。这项研究为生产应用提供了一种出色的二氧化氮气体纳米化学传感器。
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引用次数: 0
Multidimensional Role of Silicon to Mitigate Biotic and Abiotic Stresses in Plants: A Comprehensive Review 硅在减轻植物生物和非生物压力方面的多维作用:全面综述
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-26 DOI: 10.1007/s12633-024-03094-6
Muhammad Saad Ullah, Athar Mahmood, Muaz Ameen, Airish Nayab, Atif Ayub

Numerous abiotic and biotic stresses threaten sustainable agriculture under limited resources. Agriculture productivity is disrupted by these unpredictable environmental fluctuations, posing a serious threat to food security. As a beneficial nutrient, silicon (Si) application enhances biological functions, crop development and productivity. Silicon application has garnered attention for its ability to mitigate various stresses and has shown a highly significant response under conditions such as water scarcity, salinity, metal toxicity, thermal stress and nutrients deprivation. Additionally, it enhances defense mechanisms against fungal, bacterial and pest attacks. High crops production can be achieved by incorporating Si into the agricultural system to replace synthetic fertilizers. This approach can help overcome limitations in crop production posed by limited resources and unpredictable environmental conditions. The environmentally friendly Si application is replacement of synthetic toxic chemicals for sustainable agriculture to get maximum yield under limited resources and unpredictable environmental conditions, as well regulate the genes expression to mitigate the biotic and abiotic stresses. The keys genes involved in different metabolic pathways under Si application have discussed in this study, which will be more beneficial to develop stress resilient crops through CRISPR/CAS technology to overcome the food threat and agriculture sustainability.

Graphical Abstract

众多非生物和生物压力威胁着资源有限的可持续农业。这些不可预测的环境波动破坏了农业生产率,对粮食安全构成了严重威胁。作为一种有益的养分,硅(Si)的施用能增强生物功能、促进作物生长和提高生产力。硅的应用因其缓解各种压力的能力而备受关注,在缺水、盐碱化、金属中毒、热应力和养分匮乏等条件下,硅的反应非常显著。此外,它还能增强防御机制,抵御真菌、细菌和害虫的侵袭。将 Si 纳入农业系统以取代合成肥料,可以提高作物产量。这种方法有助于克服有限的资源和不可预测的环境条件对作物生产造成的限制。在有限的资源和不可预测的环境条件下,环境友好型 Si 的应用可替代合成有毒化学品,实现可持续农业,获得最高产量,并调节基因表达,减轻生物和非生物压力。本研究讨论了硅应用下不同代谢途径中的关键基因,这将更有利于通过CRISPR/CAS技术开发抗逆作物,从而克服粮食威胁,实现农业的可持续发展。
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引用次数: 0
Study of Diffusion in Sodium Silicate Glass Using Molecular Dynamics Simulation 利用分子动力学模拟研究硅酸钠玻璃中的扩散问题
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-26 DOI: 10.1007/s12633-024-03095-5
N. T. Nhan, P. T. Lien, P. H. Kien, L. T. San, P. K. Hung

Using molecular dynamics simulation on sodium silicate glass we have investigated the sodium motion through Voronoi Si and O polyhedrons. The result shows that Na atoms are almost not present in Si polyhedrons, and sodium number density in non-bridging oxygen and free oxygen polyhedrons is larger by 2.5 – 10.5 times than in bridging oxygen polyhedrons. The volume of space occupied by non-bridging oxygen and free oxygen polyhedrons varies from 25 to 66% of total volume of system. The simulation reveals that Na atoms move frequently along non-bridging oxygen and free oxygen polyhedrons and rarely along bridging oxygen polyhedrons. Moreover, they often leave and comeback to starting polyhedron. Such movement is responsible for decreasing the correlation factor F. The system contains unconnected sodium mobile regions which consists of polyhedrons connected with each other by preferential moving paths. With decreasing SiO2 content the system possesses long diffusion pathways. We have established the expression for sodium diffusion constant D via the rate of hops ξ, average square distance per visiting polyhedron ({d}^{2}) and factor F. We find that as the temperature or SiO2 content changes, the variation of F is significantly larger either than ξ or ({d}^{2}). Moreover, the dependence of D on F is found linear.

通过对硅酸钠玻璃进行分子动力学模拟,我们研究了钠在 Voronoi Si 和 O 多面体中的运动。结果表明,硅多面体中几乎不存在钠原子,非桥接氧和游离氧多面体中的钠数量密度比桥接氧多面体中的钠数量密度大 2.5 - 10.5 倍。非桥接氧和自由氧多面体占据的空间体积占体系总体积的 25% 到 66% 不等。模拟结果表明,Na 原子经常沿着非桥接氧和自由氧多面体移动,而很少沿着桥接氧多面体移动。此外,Na 原子还经常离开并返回起始多面体。这种移动导致了相关系数 F 的降低。该体系包含未连接的钠移动区域,这些区域由通过优先移动路径相互连接的多面体组成。随着二氧化硅含量的减少,该系统具有较长的扩散路径。我们发现,随着温度或 SiO2 含量的变化,F 的变化明显大于 ξ 或 ({d}^{2})。此外,我们还发现 D 与 F 呈线性关系。
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引用次数: 0
Adsorption of Dacarbazine as Anticancer Drug on Si60, C60, B30N30, Sc-Si60, Sc-C60, Sc-B30N30 Nanocages 抗癌药物达卡巴嗪在 Si60、C60、B30N30、Sc-Si60、Sc-C60、Sc-B30N30 纳米笼上的吸附作用
IF 2.8 3区 材料科学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2024-07-25 DOI: 10.1007/s12633-024-03099-1
Junjuan Zhang, Xiangtao Yu, Jing Wang, Xiangwen Yao

In this work, the capacities of Si60, C60, B30N30, Sc-Si60, Sc-C60, Sc-B30N30 to deliver the Dacarbazine are examined. The Eadoption of Sc-Si60, Sc-C60 and Sc-B30N30 are -4.45, -4.57 and -4.70 eV. The Ecohesive of Si60, C60 and B30N30 nanocages are -6.23, -6.51 and -6.86 eV, respectively and so the Si60, C60 and B30N30 nanocages are stable nanostructures. Results shown than the Sc-B30N30 has acceptable potential to adsorb and deliver the Dacarbazine. Results shown that the Sc-Si60, Sc-C60 and Sc-B30N30 nanocages have higher capacitates and abilities to deliver and transfer of the Dacarbazine as anticancer drug than other nanostructures in previous works. The adsorption of Dacarbazine on Si60, C60, B30N30, Sc-Si60, Sc-C60, Sc-B30N30 nanocages have the τ values ca 48.8, 51.1, 54.2, 54.9, 57.5 and 62.1 s, respectively. Finally, the Sc-B30N30 is proposed to adsorb and deliver the Dacarbazine.

这项研究考察了 Si60、C60、B30N30、Sc-Si60、Sc-C60、Sc-B30N30 释放达卡巴嗪的能力。Sc-Si60、Sc-C60 和 Sc-B30N30 的生态吸附力分别为 -4.45、-4.57 和 -4.70eV。Si60、C60 和 B30N30 纳米笼的生态粘性分别为-6.23、-6.51 和 -6.86 eV,因此 Si60、C60 和 B30N30 纳米笼是稳定的纳米结构。结果表明,Sc-B30N30 具有可接受的吸附和递送达卡巴嗪的潜力。结果表明,与之前的其他纳米结构相比,Sc-Si60、Sc-C60 和 Sc-B30N30 纳米笼具有更高的输送和转移达卡巴嗪抗癌药物的能力。达卡巴嗪在 Si60、C60、B30N30、Sc-Si60、Sc-C60、Sc-B30N30 纳米笼上的吸附τ 值分别为 48.8、51.1、54.2、54.9、57.5 和 62.1 s。最后,建议使用 Sc-B30N30 吸附和递送达卡巴嗪。
{"title":"Adsorption of Dacarbazine as Anticancer Drug on Si60, C60, B30N30, Sc-Si60, Sc-C60, Sc-B30N30 Nanocages","authors":"Junjuan Zhang,&nbsp;Xiangtao Yu,&nbsp;Jing Wang,&nbsp;Xiangwen Yao","doi":"10.1007/s12633-024-03099-1","DOIUrl":"10.1007/s12633-024-03099-1","url":null,"abstract":"<div><p>In this work, the capacities of Si<sub>60</sub>, C<sub>60</sub>, B<sub>30</sub>N<sub>30</sub>, Sc-Si<sub>60</sub>, Sc-C<sub>60</sub>, Sc-B<sub>30</sub>N<sub>30</sub> to deliver the Dacarbazine are examined. The E<sub>adoption</sub> of Sc-Si<sub>60</sub>, Sc-C<sub>60</sub> and Sc-B<sub>30</sub>N<sub>30</sub> are -4.45, -4.57 and -4.70 eV. The E<sub>cohesive</sub> of Si<sub>60</sub>, C<sub>60</sub> and B<sub>30</sub>N<sub>30</sub> nanocages are -6.23, -6.51 and -6.86 eV, respectively and so the Si<sub>60</sub>, C<sub>60</sub> and B<sub>30</sub>N<sub>30</sub> nanocages are stable nanostructures. Results shown than the Sc-B<sub>30</sub>N<sub>30</sub> has acceptable potential to adsorb and deliver the Dacarbazine. Results shown that the Sc-Si<sub>60</sub>, Sc-C<sub>60</sub> and Sc-B<sub>30</sub>N<sub>30</sub> nanocages have higher capacitates and abilities to deliver and transfer of the Dacarbazine as anticancer drug than other nanostructures in previous works. The adsorption of Dacarbazine on Si<sub>60</sub>, C<sub>60</sub>, B<sub>30</sub>N<sub>30</sub>, Sc-Si<sub>60</sub>, Sc-C<sub>60</sub>, Sc-B<sub>30</sub>N<sub>30</sub> nanocages have the τ values ca 48.8, 51.1, 54.2, 54.9, 57.5 and 62.1 s, respectively. Finally, the Sc-B<sub>30</sub>N<sub>30</sub> is proposed to adsorb and deliver the Dacarbazine.</p></div>","PeriodicalId":776,"journal":{"name":"Silicon","volume":"16 15","pages":"5563 - 5570"},"PeriodicalIF":2.8,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141781672","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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