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Hydrochemical Assessment Of Jhilmila Lake, Kanchanpur, Nepal 尼泊尔坎昌布尔Jhilmila湖水化学评价
Pub Date : 2021-02-17 DOI: 10.3126/SW.V14I14.35023
K. B. Pal, K. Bishwakarma, T. B. Chalaune, Durga Upadhaya, T. R. Joshi, L. Thapa, M. L. Sharma, S. Joshi, R. Pant
Freshwater contamination remains a challenging issue for the sustainable management of wetland ecosystems. This study aims to evaluate the water quality of Jhilmila Lake, Kanchanpur, Nepal by adopting standard test procedures, geochemical indices, and multivariate statistical analysis. The surface water samples were collected during the postmonsoon season in 2018 to assess the hydrochemical parameters such as pH, electrical conductivity (EC), total dissolved solids (TDS) and dissolved oxygen (DO), ammonium (NH4), sodium (Na+), potassium (K+), calcium (Ca2+), magnesium (Mg2+), chloride (Cl-), sulphate (SO4), nitrate (NO3), phosphate (PO4), bicarbonate (HCO3) and total hardness (TH). The EC ranged from 162-190 μS/cm while TDS was 87-101 mg/L. The concentration of DO in the lake was in the range of 4.77-6.21 mg/L, indicated mild organic pollution. Moreover, the results revealed the moderate alkaline nature of water with the pattern of average ionic dominance of Ca2+>Na+>Mg2+ >K>NH4 for cations, and HCO3> Cl˗ > SO4 > NO3 > PO4 for anions. The principal component analysis demonstrated four major components indicating the association of EC, TDS, Ca2+, Mg2+, and HCO3; Na+, PO4 and SO4; NO3 and K+; and Clfor PC1, PC2, PC3, and PC4, respectively exhibiting both the geogenic and anthropic origin. Overall, the Jhilmila Lake was less polluted, and all the measured water quality parameters were found within permissible limits in terms of drinking purposes. The findings of this study could help for the sustainable management of the lake by providing better insights into the water quality and hydrochemistry of the lake.
淡水污染仍然是湿地生态系统可持续管理的一个挑战。采用标准测试程序、地球化学指标和多元统计分析方法,对尼泊尔坎灿布尔Jhilmila湖水质进行评价。在2018年季风后季节采集地表水样品,评估水化学参数,如pH、电导率(EC)、总溶解固体(TDS)和溶解氧(DO)、铵(NH4)、钠(Na+)、钾(K+)、钙(Ca2+)、镁(Mg2+)、氯化物(Cl-)、硫酸盐(SO4)、硝酸盐(NO3)、磷酸盐(PO4)、碳酸氢盐(HCO3)和总硬度(TH)。EC范围为162 ~ 190 μS/cm, TDS范围为87 ~ 101 mg/L。水体DO浓度为4.77 ~ 6.21 mg/L,为轻度有机污染。此外,研究结果还揭示了水的中等碱性,阳离子的平均优势为Ca2+>Na+>Mg2+ >K>NH4,阴离子的平均优势为HCO3> Cl > SO4 > NO3 > PO4。主成分分析表明,EC、TDS、Ca2+、Mg2+和HCO3有4个主要的关联成分;Na+、PO4和SO4;NO3和K+;PC1、PC2、PC3和PC4的cl值分别为地质成因和人为成因。总体而言,Jhilmila湖污染较轻,所有测量的水质参数均在饮用允许范围内。这项研究的发现可以通过更好地了解湖泊的水质和水化学来帮助湖泊的可持续管理。
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引用次数: 7
Phytochemical Analysis, Antioxidant, Antimicrobial Activities and GC-MS Profiling Of Drymaria Diandra Blume 植物化学分析、抗氧化、抗菌活性及GC-MS分析
Pub Date : 2021-02-16 DOI: 10.3126/SW.V14I14.35000
S. Kafle, R. Basnyat, M. Rajbhandari
Drymaria diandra is used in Nepalese traditional medicine to treat various ailments. The hexane, dichloromethane, ethyl acetate, methanol and 50% aqueous methanol extracts of D. diandra were prepared and screened for the presence of different classes of phytochemicals. Methanol and 50% aqueous methanol extracts showed the presence of phenolics, flavonoids and carbohydrates so their total contents were estimated. The highest amount of phenolics and flavonoids were found in methanol extract (190.58±2.21 mg GAE/g extract and 69.25±7.91 mg CE/g extract respectively). The highest amount of sugar was found in 50% methanol extract (185.60±2.53 mg GE/g extract). Similarly, the extracts were tested for the antibacterial activity against one gram negative bacteria, Escherichia coli and one gram positive bacteria Staphylococcus aureus. All the tested extracts showed good antibacterial activity against both bacteria with the inhibition zone ranging from 10 -22 mm. The free radical scavenging activity was determined using DPPH free radical. Both methanol and 50% aqueous methanol extracts showed strong antioxidant activity (IC50 13.61and 16.94 μg/ml respectively). The GC-MS analysis of hexane extract revealed the presence of more than 22 compounds. However, 9 compounds were identified by comparing the mass fragmentation pattern of each compound with the standard NIST mass spectral database.
穿山甲在尼泊尔传统医学中用于治疗各种疾病。采用正己烷、二氯甲烷、乙酸乙酯、甲醇和50%甲醇水提液制备了地头草提取物,并对其化学成分进行了筛选。甲醇和50%甲醇水溶液提取物中均含有酚类物质、类黄酮和碳水化合物,故对其总含量进行了估算。甲醇提取物中酚类和黄酮类化合物含量最高(分别为190.58±2.21 mg GAE/g和69.25±7.91 mg CE/g)。50%甲醇提取液含糖量最高(185.60±2.53 mg GE/g)。同样,对提取物进行了对一种革兰氏阴性菌大肠杆菌和一种革兰氏阳性菌金黄色葡萄球菌的抗菌活性测试。对两种细菌均有良好的抑菌活性,抑菌范围在10 ~ 22 mm之间。采用DPPH自由基法测定其自由基清除能力。甲醇和50%水溶液甲醇提取物均具有较强的抗氧化活性(IC50分别为13.61和16.94 μg/ml)。经GC-MS分析,发现己烷提取物中含有22种以上化合物。然而,通过将每个化合物的质量碎片化模式与NIST标准质谱数据库进行比较,鉴定出9个化合物。
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引用次数: 2
Phytochemical and Antioxidant Properties Of Traditionally Used Mistletoes In Nepal 尼泊尔传统槲寄生的植物化学和抗氧化特性
Pub Date : 2021-02-16 DOI: 10.3126/SW.V14I14.34999
Kranti Kumal, D. Pant, B. Aryal, G. Tripathi, G. Joshi
Mistletoes are being used for food or beverage and for variety of medicinal purposes. In Nepal, mistletoes are traditionally used as fodder and as remedy to cure various ailments. In this study, methnolic extracts of seven common mistletoe species (Helixanthera ligustrina, Macrosolen cochinchinensis, Scurrula elata, S. parasitica, Viscum album, V. articulatum and V. liquidambaricola) were analyzed for their phytochemical constituents and antioxidant potential. The total flavonoid content (TFC) and total phenol content (TPC) were quantitatively determined by aluminum chloride colorimetric and folin-cioalteau reagent methods, respectively. The TFC was found highest for V. album (31.5 ± 2.3 mg QE/g) and lowest for M. cochinchinensis (24.9 ± 2.3 mg QE/g). Similarly, highest total phenolic content was found in S. parasitica (32.9 ± 2.5 mg GAE/g) and lowest in V. album (20.6 ± 2.1 mg GAE/g). The antioxidant activity measured by DPPH radical scavenging assay was found best for S. parasitica (with lowest IC50 value; 26.0 ± 0.7 μg/ml) among the studied mistletoes. Overall analysis provides scientific evidence in favor of indigenous use of these mistletoes as a source of fodder, food and for medicinal purposes.
槲寄生被用于食品或饮料以及各种药用目的。在尼泊尔,槲寄生传统上被用作饲料和治疗各种疾病的药物。对7种常见槲寄生(Helixanthera ligustrina、Macrosolen cochinchinensis、Scurrula elata、S. parasitica、Viscum album、V. articulatum和V. liquidambaricola)的植物化学成分和抗氧化活性进行了分析。采用氯化铝比色法和福林- cialteau试剂法分别定量测定黄酮类含量(TFC)和总酚含量(TPC)。TFC最高的是紫茎叶(31.5±2.3 mg QE/g),最低的是胭脂草(24.9±2.3 mg QE/g)。寄生蜂的总酚含量最高(32.9±2.5 mg GAE/g),姬蜂的最低(20.6±2.1 mg GAE/g)。DPPH自由基清除试验结果表明,寄生蜂抗氧化能力最强(IC50值最低;26.0±0.7 μg/ml)。总体分析提供了科学证据,支持这些槲寄生作为饲料、食物和药用来源的土著使用。
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引用次数: 3
Coarse-Grained Simulation Of Calbindin D9k 钙结合蛋白D9k的粗粒度模拟
Pub Date : 2021-02-15 DOI: 10.3126/SW.V14I14.34977
M. Thapa, M. Rance
The coarse-grained protein modeling tool, Cabs-flex, is feely available online server; it is based on the CABS model in which each residue of a protein has been represented by four points. The server was used for the protein Calbindin D9k in it’s doubly calcium loaded state: small and single domain protein of the EF-hand family. Twelve representative structures, in all-atom format corresponding to each cluster, were also downloaded along with trajectories, ready-made plots, images, video, data files of Cα RMSD, atomic fluctuation and GDT_TS. In the present study, simulated Cα atomic fluctuations for residues of the protein was compared with the experimental results and also correlated with the respective Cα RMSD and GDT_TS. Keyword: Calbindin D9k; Coarse-grained simulation; CABS model; Cabs-flex server.
粗粒度蛋白质建模工具cab -flex可以免费在线使用;它基于CABS模型,其中蛋白质的每个残基由四个点表示。该服务器用于双钙负载状态的Calbindin D9k蛋白:EF-hand家族的小单域蛋白。下载了每个簇对应的12个具有代表性的全原子结构,以及Cα RMSD、原子涨落和GDT_TS的轨迹、现成图、图像、视频、数据文件。在本研究中,模拟了蛋白质残基的Cα原子波动与实验结果进行了比较,并与各自的Cα RMSD和GDT_TS进行了关联。关键词:Calbindin D9k;粗粒度的模拟;出租车模型;Cabs-flex服务器。
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引用次数: 1
Intelligent Wireless Ultrasonic Device for Damage Detection of Metallic Structures 金属结构损伤检测的智能无线超声装置
Pub Date : 2021-02-15 DOI: 10.3126/SW.V14I14.34979
Manish Shrestha, Bibek Ropakheti, Uddhav Bhattarai, A. Adhikari, S. Thakur
In today’s world, it is necessary to monitor structures for possible damages. A failure to monitor the structures properly can cause structural catastrophe. Many researchers have worked on the low-power ultrasonic device to monitor the structures. In this research, we present an intelligent ultrasonic device (IUD) to monitor and detect the damages on the structures. The device uses microcontroller, actuator interface circuit, sensor interface circuit and radio frequency (RF) modem. The microcontroller has in-built high-speed analog-to-digital converter (ADC), digital-to-analog converter (DAC) and floating-point unit for signal processing. The controller generates the tone-burst signal and send it to actuator interface circuit. The actuator interface circuit conditions the received signal from the microcontroller and drives the Piezoelectric Transducer (PZT) actuator. The actuator generates an ultrasonic wave in the structure. The wave is then sensed by PZT sensors. The sensor interface circuit selects the signal from desired PZT sensor and send it to the microcontroller for further processing. The microcontroller digitizes the signal and computes the damage index and only if the damage is severe, it will send data wirelessly to the nearby PC. To test the device, iron specimen was prepared, PZT actuator and PZT sensor was mounted on it. The artificial crack was then induced on the specimen. The ultrasonic wave was then collected from the structure. By analyzing the ultrasonic wave, the device successfully detected the induced crack in the structure. The future work will be to use GSM modem so that the device can be monitored in the real time from the remote location.
在当今世界,有必要对结构进行监测,以防止可能的损害。对结构的监测失败可能导致结构灾难。许多研究人员一直致力于研制低功率超声装置来监测这些结构。在这项研究中,我们提出了一种智能超声装置(IUD)来监测和检测结构的损伤。该装置采用单片机、执行器接口电路、传感器接口电路和射频调制解调器。该微控制器内置高速模数转换器(ADC)、数模转换器(DAC)和用于信号处理的浮点单元。控制器产生突发音信号并送至执行器接口电路。执行器接口电路对来自微控制器的接收信号进行调理,驱动压电换能器(PZT)执行器。驱动器在结构中产生超声波。然后由PZT传感器感应波。传感器接口电路从所需的PZT传感器中选择信号并将其发送到微控制器进行进一步处理。单片机将信号数字化并计算出损伤指数,只有当损伤严重时,它才会将数据无线发送到附近的PC机。为了测试该装置,制备了铁试样,并在其上安装了PZT致动器和PZT传感器。然后在试件上诱导人工裂缝。然后从结构中收集超声波。通过对超声波的分析,该装置成功地检测出了结构中的诱发裂纹。今后的工作将是采用GSM调制解调器,实现远程对设备的实时监控。
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引用次数: 1
Coordination Behaviour Of 2-Hydroxybenzoic Acid Hydrazide Towards Nickel (II) And Cobalt(II): Spectroscopic Investigation 2-羟基苯甲酸肼对镍(II)和钴(II)的配位行为:光谱研究
Pub Date : 2021-02-15 DOI: 10.3126/SW.V14I14.34981
Purnima Bajracharya, Sabita Shrestha
Four coordinated Nickel and six coordinate Cobalt complexes of type [Ni (HBH)2]. 2Cl, and Co(HBSH)2Cl2]Cl.2H2O [2-HBH=2-Hydroxybenzoic acid hydrazide] respectively were synthesized. The coordination behavior of 2-HBH in complexes have been suggested on the basis of analytical and spectroscopic techniques, where the ligand is coordinating to metal through oxygen of carbonyl and nitrogen of terminal NH2 group. All the complexes are coloured and non-hygroscopic. The compositions of complexes were established on the basis of various analytical procedures. The molar conductance value shows 1:1 electrolyte in Co(II) complex and 1:2 in Ni(II) complex. The electronic spectral studies showed the square planner geometry around Ni(II) and octahedral geometry around the Co(II) ion. The optical band gap energy of complexes was derived from electronic spectra the value of which underlies the range of semiconductor materials.
[Ni (HBH)2]型4个配位镍和6个配位钴配合物。和Co(HBSH)2Cl2]Cl。分别合成了2H2O [2-HBH=2-羟基苯甲酸肼]。基于分析和光谱技术,提出了2-HBH在配合物中的配位行为,其中配体通过羰基氧和末端NH2基氮与金属进行配位。所有的配合物都是有色的,不吸湿。在各种分析方法的基础上确定了配合物的组成。摩尔电导值在Co(II)配合物中为1:1,在Ni(II)配合物中为1:2。电子光谱研究表明,Ni(II)离子周围呈方形规划几何,Co(II)离子周围呈八面体几何。配合物的光学带隙能由电子能谱推导而来,其值是半导体材料范围的基础。
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引用次数: 0
Extracting Features of Transient Electric Fields With Fourier And Wavelet Transform–A Case Study Of Lightning Positive Return Stroke 基于傅里叶和小波变换的瞬态电场特征提取——以闪电正回击为例
Pub Date : 2021-02-15 DOI: 10.3126/SW.V14I14.34986
Shriram Sharma
Frequency domain information were extracted from the time domain electric fields pertinent to the lightning positive return strokes applying Fourier transform and Wavelet transform. The electric field radiated by positive ground flashes striking the sea were recorded at 10 ns resolution at a coastal station to minimize the propagation effects. The frequency spectrum of the electric field of positive return strokes were computed applying the Fourier transform technique in the range of 10 kHz to 20 MHz owing to the fact that this range of frequency is of very much interest to the researchers and design engineers. The amplitude of the energy spectral density decreases nearly as 1  f from 10 kHz to about 0.1 MHz and drops nearly as 2  f up to 8 MHz. Applying the wavelet transform technique, the same positive return strokes are found to radiate in the frequency range of 5.5 to 81 kHz with the average spread distribution of 13.6 kHz to about 30 kHz. From frequency spectrum obtained from the Fourier transform it is difficult to identify as which phase of the return stroke radiates in the higher frequency range and that in the lower frequency range, whereas, one can easily identify from the frequency spectrum obtained with the wavelet transform that ramp portion of the positive return stroke radiates in the larger spectral range as compared to that of initial peak of the return stroke. Also, from the spectral density map obtained from wavelet transform one can easily observe the contribution of each phase in a range of frequency, which is not possible from the Fourier transform technique. Clearly, the wavelet transform is much more powerful tool to extract the frequency domain information of a non-stationary signal as compared to that of Fourier transform.
利用傅里叶变换和小波变换对与闪电正回波相关的时域电场进行频域信息提取。在海岸站以10纳秒的分辨率记录了正面地面闪光撞击海面所辐射的电场,以尽量减少传播影响。由于研究人员和设计工程师对这一频率范围非常感兴趣,因此应用傅里叶变换技术计算了10 kHz至20 MHz范围内正返回冲程电场的频谱。从10 kHz到0.1 MHz,能谱密度的幅值下降了近1个百分点,到8 MHz,幅值下降了近2个百分点。应用小波变换技术,发现在5.5 ~ 81 kHz的频率范围内辐射出相同的正回波,平均扩散分布为13.6 kHz ~ 30 kHz左右。从傅里叶变换得到的频谱中,很难识别回传冲程的哪个相位在较高的频率范围内辐射,哪个相位在较低的频率范围内辐射,而从小波变换得到的频谱中,可以很容易地识别出,与回传冲程的初始峰值相比,正回传冲程的斜坡部分辐射在更大的频谱范围内。此外,从小波变换得到的谱密度图可以很容易地观察到频率范围内每个相位的贡献,这是傅里叶变换技术不可能做到的。显然,与傅里叶变换相比,小波变换是提取非平稳信号频域信息的更强大的工具。
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引用次数: 0
Study Of A Far Infrared Cavity At The Galactic Plane 银道面上一个远红外空腔的研究
Pub Date : 2021-02-15 DOI: 10.3126/SW.V14I14.34990
A. K. Gautam, B. Aryal
A far infrared dust cavity nearby AGB star namely AGB19+26 found to be located, centered at R.A.(J2000)= 20h 02m 02.8s and Dec.(J2000)= 260 52' 36.8".Distribution of Planck function, dust color temperature, dust mass and visual extinction of the far infrared cavity was studied. This cavity was found to have following properties: (a) it is located nearby AGB star named AGB19+26around far infrared loopG064-01 at 2000 pc, (b) it is close to the Galactic plane at galactic latitude -1.20 therefore the radiation field is strong and (c) the diameter of the cavity is greater than 0.20 on IRAS. The dust color temperatures are found to be in the range 21.48 ± 0.25 K to 22.03 ± 0.12 K. Planck function was found to be non-uniform along its extension and compression, suggesting that the dust and grains are not in the local thermodynamic equilibrium, possibly because of external cause. It is therefore, a deviation from the Gaussian distribution is noted in the histogram of dust color temperature. It is concluded that the cavity was formed due to the high pressure events occurred in the past.
在AGB恒星AGB19+26附近发现了一个远红外尘埃空洞,其中心位置为R.A.(J2000)= 20h 02m 02.8s和dec (J2000)= 260 52' 36.8”。研究了远红外空腔的普朗克函数、尘埃色温、尘埃质量和视消光的分布。发现该空腔具有以下特性:(a)它位于AGB恒星AGB19+26附近,在2000 pc的远红外环g064 -01附近;(b)它靠近银面,银河系纬度-1.20,因此辐射场强;(c)在IRAS上,该空腔的直径大于0.20。尘埃色温在21.48±0.25 K到22.03±0.12 K之间。普朗克函数沿其伸展和压缩方向是不均匀的,这表明尘埃和颗粒不处于局部热力学平衡状态,可能是由于外部原因。因此,在粉尘色温直方图中注意到与高斯分布的偏差。分析认为,该空腔的形成是由于过去发生的高压事件所致。
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引用次数: 0
Adsorptive Removal of Fe (II) By NaOH Treated Rice Husk: Adsorption Equilibrium And Kinetics 氢氧化钠处理稻壳吸附去除铁(II):吸附平衡和动力学
Pub Date : 2021-02-15 DOI: 10.3126/SW.V14I14.34991
Sunita Shrestha, A. K. Dhami, A. Rajbhandari Nyachhyon
The low cost adsorbents were prepared from raw rice husk (RRH) and NaOH treated rice husk (NRH). Then prepared materials were characterized by XRD, FTIR and surface area of rice husk adsorbent were determined by methylene blue adsorption method. XRD showed amorphous nature with low crystallinity of the material. The FTIR spectra showed the presence of oxygenated functional groups such as ester, phenol, carbonyl and silica on the material. The surface area of RRH and NRH were found to be 387 and 417 m2/g respectively. Thus, prepared adsorbents were used for the removal of Fe(II) ion from aqueous solution. The influence of various parameters like pH, adsorbent doge, and contact time were studied for the better adsorption of Fe(II) on rice husk adsorbents. Results revealed that the maximum efficiency was achieved at pH 3 for Fe(II). The adsorption process was found to be best fitted to Langmuir adsorption isotherm model controlled by pseudo-second–order kinetics with the rate constant value i.e. 0.0218 and 0.0235 g/(mg·min) for RRH and NRH respectively. The χ2 values of pseudo second order was found to be lower which confirmed chemisorption, involving ion exchange and valence forces through sharing or exchange of electrons between adsorbent and adsorbate. The maximum adsorption capacity for Fe(II) on RRH and NRH was found to be 2.9 mg/g and 5.6 mg/g respectively. The positive ∆G value represents the randomness of the system during adsorption process. The slope of the linear plot of Qt vs t0.5 was linear but not passed through the origin, which indicates that, the intraparticle diffusion was not only rate controlling step. Temkin value showed the maximum binding energy (KT) for NRH was 16.4 L/g and for RRH it was 12.2 L/g. Key word: Rice husk; Iron; Langmuir adsorption. INTRODUCTION Metals of having relatively high densities (> 5 g/cm3) and high atomic weights simply means heavy metals1. Copper, aluminium, iron, zinc, platinum, arsenic, chromium, etc are some of the examples. Heavy metals are either essential nutrients like iron, cobalt and zinc or relatively harmless such as ruthenium, silver and indium while other are highly poisonous such as arsenic, cadmium, mercury and lead1. Among the wide variety of heavy metals, iron i s one of the most common heavy metals that is found in nature. The magnetite [Fe3O4, 72.4 % Fe], hematite [Fe2O3, 69.9% Fe], goethite [FeO(OH), 62.9% Fe], limonite [FeO(OH).n(H2O)] or siderite [FeCO3, 48.2% Fe] are the most common ore of iron that is found in earth’s crust. Among them, hematite and magnetite are found in the form of rocks2 which during demineralization introduced in ground water by leaching and percolation. It also introduced from anthropogenic sources specially from industrial sector3. Heavy metals have become one of the major causes of concern for water pollution1. In ground water, iron exists in ferrous state and remains dissolved in water. Nonetheless when it is exposed to atmosphere, it gets oxidised to fe
以生稻壳(RRH)和氢氧化钠处理稻壳(NRH)为原料制备了低成本的吸附剂。然后用XRD、FTIR对制备的材料进行表征,用亚甲基蓝吸附法测定稻壳吸附剂的比表面积。XRD显示材料为非晶态,结晶度较低。红外光谱分析表明,材料表面存在酯、酚、羰基和二氧化硅等含氧官能团。RRH和NRH的表面积分别为387和417 m2/g。因此,制备的吸附剂用于去除水溶液中的铁(II)离子。考察了pH、吸附剂用量、接触时间等参数对稻壳吸附剂吸附铁(II)效果的影响。结果表明,在pH为3时,Fe(II)的效率最高。RRH和NRH的吸附速率常数分别为0.0218和0.0235 g/(mg·min),符合拟二级动力学控制的Langmuir吸附等温线模型。拟二级χ2值较低,证实了化学吸附作用,即通过吸附剂和吸附物之间的共享或交换电子进行离子交换和价电子力。RRH和NRH对Fe(II)的最大吸附量分别为2.9 mg/g和5.6 mg/g。正∆G值表示吸附过程中体系的随机性。Qt vs t0.5线性曲线的斜率呈线性,但没有通过原点,说明颗粒内扩散不仅仅是速率控制步骤。Temkin值显示NRH的最大结合能KT为16.4 L/g, RRH的最大结合能KT为12.2 L/g。关键词:稻壳;铁;朗缪尔吸附。具有相对较高密度(> 5 g/cm3)和高原子量的金属仅指重金属1。铜、铝、铁、锌、铂、砷、铬等就是其中的一些例子。重金属要么是必需的营养物质,如铁、钴和锌,要么是相对无害的,如钌、银和铟,而其他重金属则是剧毒的,如砷、镉、汞和铅。在种类繁多的重金属中,铁是自然界中最常见的重金属之一。磁铁矿[Fe3O4, 72.4% Fe]、赤铁矿[Fe2O3, 69.9% Fe]、针铁矿[FeO(OH), 62.9% Fe]、褐铁矿[FeO(OH).n(H2O)]和菱铁矿[FeCO3, 48.2% Fe]是地壳中最常见的铁矿石。其中赤铁矿和磁铁矿以岩石的形式存在,在脱矿过程中通过淋滤和渗滤引入地下水。它还从人为来源,特别是从工业部门引进。重金属已经成为水污染的主要原因之一。在地下水中,铁以亚铁态存在,并溶解于水中。然而,当它暴露在大气中时,它被氧化成铁离子。铁态的铁不溶于水而形成红棕色。水中相对较高的铁含量会在管道、洗衣和烹饪器具上造成污渍,从而给食物带来令人讨厌的味道和颜色。此外,过度作者通信:Armila Rajbhandari (Nyachhyon),中央化学系,Tribhuvan大学,Kirtipur,尼泊尔。收稿日期:2020年5月30日;初审:2020年9月22日;复核:2020年9月23日;录用日期:2020年9月27日。Doi: https://doi.org/10.3126/sw.v14i14.34991
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引用次数: 2
Molecular Structure, Homo-Lumo and Vibrational Analysis Of Ergoline By Density Functional Theory 用密度泛函理论分析麦角碱的分子结构、同源光和振动
Pub Date : 2021-02-15 DOI: 10.3126/SW.V14I14.34978
B. Joshi, G. Thakur, M. Chaudhary
In this work, quantum chemical study on a natural product ergoline has been presented using density functional theory (DFT) employing 6-311++G (d,p) basis set. A complete vibrational assignment has been performed for the theoretical FT-IR and Raman wavenumbers along with the potential energy distribution (PED) with the result of quantum chemical calculations. The structure–activity relationship has been interpreted by mapping electrostatic potential surface (MEP). Graphical representation of frontier molecular orbitals with their energy gap have been analyzed theoretically for both the gaseous and solvent environment employing time dependent density functional theory (TDDFT) employing 6-31G basis set.
本文利用密度泛函理论(DFT),采用6-311++G (d,p)基集对天然产物麦角碱进行了量子化学研究。对理论FT-IR和拉曼波数进行了完整的振动赋值,并对量子化学计算结果进行了势能分布(PED)。通过绘制静电电位面(MEP)来解释其构效关系。利用时间依赖密度泛函理论(TDDFT),在6-31G基集下,对气态和溶剂环境下前沿分子轨道及其能隙的图形表示进行了理论分析。
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引用次数: 3
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