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Subsurface Characterization of the Al-Hassa National Park, Eastern Saudi Arabia, Using Multi-Geophysical Methods 利用多种地球物理方法确定沙特阿拉伯东部哈萨国家公园的地下特征
IF 2.6 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-12 DOI: 10.1007/s13369-024-09584-4
Abid Khogali, Konstantinos Chavanidis, Panagiotis Kirmizakis, Alexandros Stampolidis, Abdul Latif Ashadi, Tilman Hanstein, Emin Candansayar, Pantelis Soupios

Al-Hassa, located in eastern Saudi Arabia, hosts the world’s largest oasis and naturally irrigated land. Historically, 280 natural springs irrigated farms, with varying water quality suggesting a complex subsurface regime. To explore this, a multi-geophysical approach was applied in a remote part of the Al-Hassa National Park, where minimum cultural noise from agricultural and industrial activities is present. Five geophysical methods—210 gravity stations, a 3.6 km magnetic profile, 46 magnetotelluric (MT), six audio-magnetotelluric (AMT), and 35 transient electromagnetic (TEM) stations—were acquired to reconstruct a 3D subsurface model. Processing and integration of gravity and electromagnetic data revealed a complex underground structure with lateral resistivity (pr) discontinuities, a possible salt dome structure, and fracture zones affecting groundwater flow. Key findings include low-resistivity anomalies indicating potential basins filled with low-density (pd) sediments and high-resistivity zones suggesting basement rocks. The MT model reaches 4.5 km depth (z), while the 2D gravity model extends to 1.8 km. Low-resistivity zones in the MT data correlate with high-potential aquifers. The comparison of the gravity, TEM, and MT data showed good agreement, confirming the subsurface features. These results indicate significant hydrogeological complexity, impacting groundwater management and resource exploration. This comprehensive modeling approach provides insights into the qualitative hydrogeological characteristics and deeper subsurface conditions, potentially impacting the world’s largest conventional oilfield, Ghawar, located in the vicinity of the study area (A).

位于沙特阿拉伯东部的哈萨拥有世界上最大的绿洲和天然灌溉地。历史上,有 280 处天然泉水灌溉过农场,不同的水质表明地下水系统十分复杂。为了探究这一问题,我们在哈萨国家公园的一个偏远地区采用了多种地球物理方法,这里的农业和工业活动所产生的文化噪音最小。采用五种地球物理方法--210 个重力站、3.6 千米磁剖面、46 个磁测(MT)站、6 个音频-磁测(AMT)站和 35 个瞬态电磁(TEM)站--重建三维地下模型。对重力和电磁数据的处理和整合揭示了一个复杂的地下结构,其中包括横向电阻率(pr)不连续性、可能的盐穹顶结构以及影响地下水流的断裂带。主要发现包括显示潜在盆地的低电阻率异常和显示基底岩石的高电阻率区。MT 模型的深度(z)达 4.5 千米,而二维重力模型的深度(z)达 1.8 千米。MT 数据中的低电阻率区与高电位含水层相关。重力、TEM 和 MT 数据的对比显示出良好的一致性,证实了地下特征。这些结果表明了水文地质的复杂性,对地下水管理和资源勘探产生了影响。这种综合建模方法有助于深入了解定性水文地质特征和更深层次的地下条件,可能会对位于研究区(A)附近的世界最大常规油田 Ghawar 产生影响。
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引用次数: 0
Theoretical Analysis, Simulation and Optimization of Electric Field on the Three-Phase Electrodynamic Screen 三相电动屏上电场的理论分析、模拟和优化
IF 2.6 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-12 DOI: 10.1007/s13369-024-09535-z
Saeed A. Baqraf, Mohammed A. Gondal, Mohamed. A. Dastageer, Saleem Rao, Abdulaziz Al-Aswad

In order to harness the abundant solar radiation, huge extent of solar panels have been installed in inhospitable desert terrains in many parts of the world. However, the inevitable accumulation of dust on solar panel naturally deteriorates the photovoltaic performance, by significantly reducing the light transmittance to the device. There are many practical difficulties in employing conventional methods of dust mitigation, as it necessitates huge equipment, a large quantity of water, electricity and manpower to be made available in hostile and remote deserts. In order to circumvent this problem, different variants of self-powered, unmanned, automatic electrodynamic dust repulsion system have been developed and used in the solar panels. The effectiveness of such electrodynamic dust repulsion systems depends on the optimum distribution of electric field on and in between the interdigitated electrodes of the electrodynamic dust repulsion shield (EDS). This work presents the theoretical model to optimize the electric field and electric field distribution in the three-phase AC source-driven EDS system. This model is based on the solution of Laplace equation for the spatially periodic potential present in the electrode system, and it is simulated using COMSOL Multiphysics® software and the Wolfram Mathematica® program for different combinations of electrode voltage in one cycle. Moreover, the parametric dependence of the average electric field on EDS as a function of electrode geometry, dielectric constant, and the thickness of the dielectric coating was also theoretically investigated.

为了利用丰富的太阳辐射,世界上许多地方都在荒凉的沙漠地带安装了大量太阳能电池板。然而,太阳能电池板上不可避免地会积累灰尘,从而大大降低设备的透光率,自然会降低光电性能。采用传统方法减少灰尘有许多实际困难,因为这需要在恶劣和偏远的沙漠中提供庞大的设备、大量的水、电和人力。为了规避这一问题,人们开发了不同类型的自供电、无人值守、自动电动驱尘系统,并将其用于太阳能电池板。这种电动粉尘斥逐系统的有效性取决于电动粉尘斥逐屏蔽(EDS)的交错电极上和电极之间的最佳电场分布。本研究提出了优化三相交流源驱动 EDS 系统中电场和电场分布的理论模型。该模型基于拉普拉斯方程对电极系统中存在的空间周期性电势的求解,并使用 COMSOL Multiphysics® 软件和 Wolfram Mathematica® 程序对一个周期中不同的电极电压组合进行了模拟。此外,还从理论上研究了平均电场对 EDS 的参数依赖性,它是电极几何形状、介电常数和介电涂层厚度的函数。
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引用次数: 0
Multi-omics-based Machine Learning for the Subtype Classification of Breast Cancer 基于多组学的机器学习用于乳腺癌亚型分类
IF 2.6 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-09-10 DOI: 10.1007/s13369-024-09341-7
Asmaa M. Hassan, Safaa M. Naeem, Mohamed A. A. Eldosoky, Mai S. Mabrouk

Cancer is a complicated disease that produces deregulatory changes in cellular activities (such as proteins). Data from these levels must be integrated into multi-omics analyses to better understand cancer and its progression. Deep learning approaches have recently helped with multi-omics analysis of cancer data. Breast cancer is a prevalent form of cancer among women, resulting from a multitude of clinical, lifestyle, social, and economic factors. The goal of this study was to predict breast cancer using several machine learning methods. We applied the architecture for mono-omics data analysis of the Cancer Genome Atlas Breast Cancer datasets in our analytical investigation. The following classifiers were used: random forest, partial least squares, Naive Bayes, decision trees, neural networks, and Lasso regularization. They were used and evaluated using the area under the curve metric. The random forest classifier and the Lasso regularization classifier achieved the highest area under the curve values of 0.99 each. These areas under the curve values were obtained using the mono-omics data employed in this investigation. The random forest and Lasso regularization classifiers achieved the maximum prediction accuracy, showing that they are appropriate for this problem. For all mono-omics classification models used in this paper, random forest and Lasso regression offer the best results for all metrics (precision, recall, and F1 score). The integration of various risk factors in breast cancer prediction modeling can aid in early diagnosis and treatment, utilizing data collection, storage, and intelligent systems for disease management. The integration of diverse risk factors in breast cancer prediction modeling holds promise for early diagnosis and treatment. Leveraging data collection, storage, and intelligent systems can further enhance disease management strategies, ultimately contributing to improved patient outcomes.

癌症是一种复杂的疾病,会导致细胞活动(如蛋白质)发生脱节变化。必须将这些层面的数据整合到多组学分析中,才能更好地了解癌症及其进展。最近,深度学习方法为癌症数据的多组学分析提供了帮助。乳腺癌是女性中的一种常见癌症,由多种临床、生活方式、社会和经济因素导致。本研究的目标是使用多种机器学习方法预测乳腺癌。我们在分析调查中应用了癌症基因组图谱乳腺癌数据集的单组学数据分析架构。我们使用了以下分类器:随机森林、偏最小二乘、奈夫贝叶斯、决策树、神经网络和拉索正则化。我们使用曲线下面积指标对这些分类器进行了评估。随机森林分类器和 Lasso 正则化分类器的曲线下面积值最高,均为 0.99。这些曲线下面积值是使用本研究中使用的单组学数据获得的。随机森林分类器和 Lasso 正则化分类器的预测准确率最高,表明它们适用于这一问题。在本文使用的所有单组学分类模型中,随机森林和拉索回归在所有指标(精确度、召回率和 F1 分数)上都取得了最佳结果。在乳腺癌预测模型中整合各种风险因素有助于早期诊断和治疗,利用数据收集、存储和智能系统进行疾病管理。在乳腺癌预测建模中整合各种风险因素,有望实现早期诊断和治疗。利用数据收集、存储和智能系统可以进一步加强疾病管理策略,最终有助于改善患者的治疗效果。
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引用次数: 0
Phase Change Materials in High Heat Storage Application: A Review 高蓄热应用中的相变材料:综述
IF 2.6 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-08-27 DOI: 10.1007/s13369-024-09519-z
Robiul Islam Rubel, Md Washim Akram, Md Mahmodul Alam, Afsana Nusrat, Raju Ahammad, Md Abdullah Al Bari

Thermal energy harvesting and its applications significantly rely on thermal energy storage (TES) materials. Critical factors include the material’s ability to store and release heat with minimal temperature differences, the range of temperatures covered, and repetitive sensitivity. The short duration of heat storage limits the effectiveness of TES. Phase change materials (PCMs) are a current global research focus due to their desirable thermal properties, which improve energy performance and thermal comfort. PCMs require relatively less synthesis effort while maintaining high efficiency and enhancing cost-effectiveness. However, limited temperature range and storage capacity restrict the application of conventional PCMs. Consequently, the demand for high-energy PCM storage with enhanced thermo-physical properties is high. It is essential to explore the potential of new PCMs to improve thermal storage performance and capacity while reducing energy consumption. This review article explores the classifications and applications of PCMs, addresses the challenges in enhancing their thermo-physical properties, and outlines the selection criteria for high-heat storage applications. Additionally, it provides an in-depth analysis of recent research and developments related to PCMs.

热能采集及其应用在很大程度上依赖于热能储存(TES)材料。关键因素包括材料在最小温差下存储和释放热量的能力、覆盖的温度范围以及重复灵敏度。储热时间短限制了 TES 的有效性。相变材料(PCM)具有理想的热性能,可以改善能源性能和热舒适度,因此是当前全球研究的重点。相变材料所需的合成工作相对较少,同时还能保持高效率,提高成本效益。然而,有限的温度范围和存储容量限制了传统 PCM 的应用。因此,对热物理性能更强的高能 PCM 储能的需求很高。有必要探索新型 PCM 的潜力,以提高热存储性能和容量,同时降低能耗。这篇综述文章探讨了 PCM 的分类和应用,探讨了增强 PCM 热物理性能所面临的挑战,并概述了高热量存储应用的选择标准。此外,文章还深入分析了与 PCM 相关的最新研究和发展。
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引用次数: 0
Review on Solid-State Narrow and Wide-Band Power Amplifier 固态窄带和宽带功率放大器综述
IF 2.6 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-08-23 DOI: 10.1007/s13369-024-09452-1
Ahtisham Urooj, Muneer Ahmed Al Absi

This review paper examines the advancements in solid-state power amplifiers (SSPAs) for wireless communication technology. As mobile devices rely on efficient power amplifiers to maintain battery life and ensure clear signal transmission, fabrication technologies like complementary metal–oxide–semiconductor (CMOS) and gallium nitride (GaN) are revolutionizing power amplifier (PA) design. The choice of material depends on the working frequency, with gallium arsenide (GaAs) and GaN suitable for frequencies under 100 GHz, and indium phosphide reaching up to 500 GHz. However, cost is a crucial factor in industrial manufacturing, making CMOS technology advantageous for on-chip system integration. Millimeter-wave chips have different requirements based on their application scenarios. In the Ka-band (26.5–40 GHz), high-power GaN and GaAs chips are preferred for satellite and long-distance communication. In contrast, the 60 GHz band is suited for short-distance high-speed communication and consumer electronics, making lower-cost CMOS and germanium silicon devices the preferred choice. This paper explores critical design considerations for SSPAs, focusing on common structures like envelope tracking, Doherty amplifiers, envelope elimination and restoration, and various linearization methods. We provide a clear comparison of their strengths and weaknesses to empower readers to select the optimal SSPA structure for their needs. Our review aims to facilitate informed decisions in the development of efficient and cost-effective SSPAs for advancing wireless communication technology.

这篇综述论文探讨了用于无线通信技术的固态功率放大器(SSPA)的发展。由于移动设备依赖高效功率放大器来维持电池寿命并确保清晰的信号传输,互补金属氧化物半导体(CMOS)和氮化镓(GaN)等制造技术正在彻底改变功率放大器(PA)的设计。材料的选择取决于工作频率,砷化镓(GaAs)和氮化镓适用于 100 GHz 以下的频率,而磷化铟则可达到 500 GHz。然而,成本是工业制造的关键因素,这使得 CMOS 技术在片上系统集成方面更具优势。毫米波芯片根据其应用场景有着不同的要求。在 Ka 波段(26.5-40 GHz),高功率 GaN 和 GaAs 芯片是卫星和长途通信的首选。相比之下,60 GHz 频段适用于短距离高速通信和消费电子产品,因此成本较低的 CMOS 和锗硅器件成为首选。本文探讨了 SSPAs 的关键设计考虑因素,重点是包络跟踪、Doherty 放大器、包络消除和恢复以及各种线性化方法等常见结构。我们对它们的优缺点进行了清晰的比较,使读者能够根据自己的需要选择最佳的 SSPA 结构。我们的综述旨在帮助读者在开发高效、经济的 SSPA 时做出明智的决定,从而推动无线通信技术的发展。
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引用次数: 0
Delineation of the Optimal Groundwater Recharge Zone in Taif Basin, Western Saudi Arabia: Implication for Groundwater Sustainability 沙特阿拉伯西部塔伊夫盆地地下水最佳补给带的划定:对地下水可持续性的影响
IF 2.6 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-08-20 DOI: 10.1007/s13369-024-09494-5
Mohammed Benaafi, Ahmed M. Al-Areeq, Amran A. Al Aghbari, Shakhawat Chowdhury, Mohammed S. Al-Suwaiyan, Isam Aljundi

The escalating demand of drinking water, coupled with increasing agricultural and industrial needs, has imposed a significant strain on groundwater sources worldwide, which is further exacerbated by the implications of climate change. The current research aims to identify the groundwater potential zones (GPZs) and the optimal sites for artificial recharge in the Wadi Waj watershed, Taif, Saudi Arabia. An integrated approach using remote sensing (RS), GIS, multi-criteria decision analysis (MCDA), and the analytic hierarchy process (AHP) was utilized. Seven hydrological and geological factors have been weighted and analyzed using AHP and GIS-based weight overlay approaches. Five GPZs have been mapped with the range from very high to very low where the very high, high, moderate, low, and very low GPZs were 0.046, 33.5, 31.3, 35.1, and 0.023 percent of the basin, respectively. The high GPZs were found in the downstream region, while the low GPZs were located in the upstream region with impermeable rock and steep slopes. A total of 27 locations have been identified as optimal sites for constructing artificial recharge facilities. These sites are positioned strategically to both catch and encourage the infiltration of rainwater into the ground. The findings were verified with the agricultural farms and wells demonstrating the alignment with moderate to high GPZs. The GPZs were also verified with the groundwater depth data obtained from the global model “GLOBGM v1.0,” and the findings showed comparable trends. The findings will support water resources management to enhance regional water security and maintain sustainable groundwater resources.

饮用水需求的不断增加,加上农业和工业需求的不断增加,对世界各地的地下水资源造成了严重的压力,气候变化的影响进一步加剧了这种压力。目前的研究旨在确定沙特阿拉伯塔伊夫Wadi Waj流域的地下水潜在带(GPZs)和人工补给的最佳地点。采用遥感(RS)、地理信息系统(GIS)、多准则决策分析(MCDA)和层次分析法(AHP)相结合的方法。采用层次分析法和基于gis的权重叠加方法对7个水文地质因子进行加权分析。从极高到极低共划分了5个gpz,其中极高、高、中、低、极低gpz分别占盆地的0.046%、33.5%、31.3%、35.1%和0.023%。高gpz分布在下游地区,低gpz分布在上游岩石不透水和坡度较大的地区。总共有27个地点被确定为建造人工补给设施的最佳地点。这些场地的战略定位是为了捕捉和鼓励雨水渗入地面。研究结果与农场和井进行了验证,显示出中等到高gpz的排列。利用全球模型“GLOBGM v1.0”获得的地下水深度数据对gpz进行了验证,结果显示出可比较的趋势。研究结果将支持水资源管理,以加强区域水安全和维持可持续的地下水资源。
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引用次数: 0
Comparative Analysis of Hybrid and Active Cooling Systems for Concentrated Photovoltaic Panels Using a 1-D Mathematical Model: A Distinctive Perspective
IF 2.6 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-08-13 DOI: 10.1007/s13369-024-09343-5
Engin Şimşek, Korhan Ökten

An essential factor influencing photovoltaic (PV) panel performance is its operating temperature. Various active and passive cooling methods have been explored in the literature to mitigate the effects of high operating temperatures; however, recent research has shown a growing interest in hybrid cooling systems that combine both active and passive approaches. In this context, phase change material (PCM) serves as a passive cooling method, while fluid is employed as an active cooling medium. This study introduces a channel into the PV panel base through which fluid flows. Additionally, a PCM layer is placed at the bottom of the water channel to reduce the average temperature of the fluid, thus extracting more heat compared to direct contact with the PV panel. The proposed model is compared with traditional water-cooled PV panels using a parametric approach, with varying parameters including concentration ratio, environmental temperature, wind speed, mass flow rate of water in the channel, and inlet temperature. The study findings reveal that the proposed model leads to an increase in electricity production within the range of 1.4–7 kW, an improvement in PV efficiency between 1.6 and 3.8%.

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引用次数: 0
Approximating M-matrix in Learning Directed Acyclic Graphs Using Methods Involve Semidefinite Matrix Constraints 用包含半定矩阵约束的方法逼近m -矩阵学习有向无环图
IF 2.6 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-08-13 DOI: 10.1007/s13369-024-09492-7
Suliman Al-Homidan

The task of deducing directed acyclic graphs from observational data has gained significant attention recently due to its broad applicability. Consequently, connecting the log-det characterization domain with the set of M-matrices defined over the cone of positive definite matrices has emerged as a crucial approach in this field. However, experimentally collected data often deviates from the expected positive semidefinite structure due to introduced noise, posing a challenge in maintaining its physical structure. In this paper, we address this challenge by proposing four methods to reconstruct the initial matrix while maintaining its physical structure. Leveraging advanced techniques, including sequential quadratic programming (SQP), we minimize the impact of noise, ensuring the recovery of the reconstructed matrix. We provide a rigorous proof of convergence for the SQP method, highlighting its effectiveness in achieving reliable reconstructions. Through comparative numerical analyses, we demonstrate the effectiveness of our methods in preserving the original structure of the initial matrix, even in the presence of noise.

从观测数据中推导有向无环图的任务由于其广泛的适用性,最近受到了极大的关注。因此,将log-det表征域与定义在正定矩阵锥上的m -矩阵集连接起来已成为该领域的关键方法。然而,由于引入噪声,实验收集的数据往往偏离预期的正半确定结构,对保持其物理结构提出了挑战。在本文中,我们通过提出四种方法来重建初始矩阵,同时保持其物理结构来解决这一挑战。利用先进的技术,包括顺序二次规划(SQP),我们最大限度地减少噪声的影响,确保重建矩阵的恢复。我们为SQP方法提供了一个严格的收敛性证明,突出了它在实现可靠重建方面的有效性。通过比较数值分析,我们证明了我们的方法在保留初始矩阵的原始结构方面的有效性,即使在存在噪声的情况下也是如此。
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引用次数: 0
Machine Learning-Based Prediction of Pore Types in Carbonate Rocks Using Elastic Properties 基于弹性性质的机器学习预测碳酸盐岩孔隙类型
IF 2.6 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-08-13 DOI: 10.1007/s13369-024-09451-2
Ammar J. Abdlmutalib, Abdallah Abdelkarim

This paper explores the innovative application of machine learning and neural network algorithms to predict pore types in carbonate rocks using experimental acoustic properties under ambient pressure conditions. Carbonate reservoirs, crucial for hydrocarbon storage and extraction, present a challenge due to their complex pore structures influenced by diverse depositional environments and diagenetic processes. Traditional petrographic methods for identifying pore types, though accurate, are time-consuming and destructive. Recent approaches leverage log and core-measured compressional wave velocities and porosity, yet variability in data remains an issue. Addressing the challenge, this study distinguishes itself by employing high-resolution physical rock samples from the early Miocene dam formation, eastern province of Saudi Arabia. Through meticulous data preparation, feature engineering, and the evaluation of logistic regression, random forest classifier, gradient boosting classifier, and support vector classifier models, we have developed an advanced model capable of predicting pore types with significant accuracy. Our findings reveal that logistic regression achieves the highest accuracy (71%) among the models, effectively capturing the inherent patterns within our dataset. A detailed analysis using principal component analysis underscored the discriminative power of these models, particularly in identifying interparticle–intraparticle and moldic pore types. This study’s innovative approach, leveraging experimental measurements and machine learning techniques, offers a robust framework for accurately predicting pore types in carbonate rocks. While challenges such as data size and feature limitations persist, the potential implications of our findings for reservoir modeling and efficient hydrocarbon extraction are significant, providing a foundation for future research to build upon.

本文探索了机器学习和神经网络算法的创新应用,利用环境压力条件下的实验声学特性预测碳酸盐岩孔隙类型。碳酸盐岩储层受不同沉积环境和成岩作用的影响,孔隙结构复杂,对油气的储集和提取具有重要意义。传统的岩石学方法虽然准确,但费时且具有破坏性。最近的方法利用了测井和岩心测量的纵波速度和孔隙度,但数据的可变性仍然是一个问题。为了应对这一挑战,本研究采用了来自沙特阿拉伯东部省早中新世大坝地层的高分辨率物理岩石样本。通过细致的数据准备,特征工程,以及对逻辑回归,随机森林分类器,梯度增强分类器和支持向量分类器模型的评估,我们开发了一个能够以显着的准确性预测孔隙类型的先进模型。我们的研究结果表明,逻辑回归在模型中达到了最高的准确性(71%),有效地捕获了我们数据集中的固有模式。使用主成分分析的详细分析强调了这些模型的判别能力,特别是在识别颗粒间-颗粒内和模态孔隙类型方面。这项研究的创新方法,利用实验测量和机器学习技术,为准确预测碳酸盐岩孔隙类型提供了一个强大的框架。虽然数据大小和特征限制等挑战仍然存在,但我们的研究结果对储层建模和高效油气提取的潜在影响是重大的,为未来的研究奠定了基础。
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引用次数: 0
Quantum Chemical Prediction of Nonlinear Optical and Photovoltaic Properties in Linear and Bent Configurations of Carbazole/Borole Derivatives 咔唑/硼唑衍生物线性和弯曲构型非线性光学和光伏性质的量子化学预测
IF 2.6 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES Pub Date : 2024-08-13 DOI: 10.1007/s13369-024-09235-8
Shamsa Bibi,  Sameena, Shabbir Muhammad, Shafiq urRehman, Aijaz Rasool Chaudhry, Abdullah G. Al-Sehemi, Sajjad Hussain, Shamraiz Hussain Talib

In this study, we conducted a comparative quantum computational investigation about carbazole/borole derivatives to understand how different configurations like linear and bent, and terminal groups can affect their linear and second hyperpolarizability properties. The goal was to compare the optical and NLO response properties, photovoltaic parameters and charge transfer properties of these linear/bent configurations. Among all the designed compounds the linear compounds exhibited larger linear isotropic and anisotropic polarizability and second hyperpolarizability amplitudes (γ) compared to the bent compounds. The highest values of isotropic polarizability of Py-1L and Py-2L are calculated to be 109.0 × 10–24 esu and 103.9 × 10–24 esu, respectively. Notably, linear configurations Py-1L and Py-2L achieved the (leftlangle gamma rightrangle) amplitudes as high as 840.1 × 10−36 esu and 776.9 × 10−36 esu. When compared to the prototype para-nitroaniline (p-NA) molecule, these amplitudes are found to be ~ 115 times and ~ 113 times larger than p-NA as calculated at the same level of theory. Moreover, TD-DFT calculations also revealed that linear configuration gave better NLO response due to their higher oscillator strengths, dipole moment changes between ground and excited states and lower transition energy values among all the designed compounds. Frontier molecular orbitals, molecular electrostatic potential map, electron density difference and natural bond orbitals analysis indicated that more efficient intramolecular charge transfer in linear configuration, leading to high NLO response than bent configuration. The highest light harvesting efficiencies have been exhibited by Py-1L and Py-2L, with values of 0.928 eV and 0.903 eV, respectively. Overall, the current systematic comparison of NLO polarizabilities and other electronic properties emphasized the importance of configuration-based designs for achieving high performance NLO response properties in the designed compounds.

在这项研究中,我们对咔唑/硼ole衍生物进行了比较量子计算研究,以了解不同的结构,如线性和弯曲,以及末端基团如何影响它们的线性和二阶超极化性质。目的是比较这些线性/弯曲结构的光学和NLO响应特性、光伏参数和电荷转移特性。在所有设计的化合物中,线性化合物比弯曲化合物表现出更大的线性各向同性和各向异性极化率和第二次超极化率振幅(γ)。Py-1L和Py-2L的各向同性极化率的最大值分别为109.0 × 10-24 esu和103.9 × 10-24 esu。值得注意的是,线性结构Py-1L和Py-2L的(leftlangle gamma rightrangle)振幅分别高达840.1 × 10−36 esu和776.9 × 10−36 esu。当与原型对硝基苯胺(p-NA)分子进行比较时,发现这些振幅分别是在相同理论水平下计算的p-NA的115倍和113倍。此外,TD-DFT计算还表明,在所有设计的化合物中,线性结构具有更高的振子强度、基态和激发态之间的偶极矩变化以及更低的跃迁能,因此具有更好的NLO响应。前沿分子轨道、分子静电势图、电子密度差和自然键轨道分析表明,与弯曲构型相比,线性构型的分子内电荷转移效率更高,NLO响应也更高。其中,Py-1L和Py-2L的光收集效率最高,分别为0.928 eV和0.903 eV。总的来说,目前对NLO极化率和其他电子性质的系统比较强调了基于构型的设计对于在所设计的化合物中实现高性能NLO响应特性的重要性。
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Arabian Journal for Science and Engineering
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