UFMC系统中基于阈值的改进DFT信道估计算法

针对通用滤波多载波(Universal Filtered Multi-Carrier,UFMC)系统中传统的基于离散傅里叶变换(Discrete Fourier Transform,DFT)的信道估计算法存在噪声区间不连续、信道长度内噪声消除不彻底、信号经DFT运算后频谱泄露高等问题,提出一种基于阈值的改进DFT信道估计算法。算法在频域通过加窗以降低信道冲激响应(Channel Impulse Response,CIR)能量泄露,在时域通过设置阈值和指数平滑可最大限度滤除样本内噪声。理论分析与仿真结果表明,与传统的DFT估计算法相比,所提算法误比特率(Bit Error Ratio,BER)更低,在高信噪比下有1.5 dB左右的性能提升,能够进一步减少噪声对系统性能的影响,可有效提高信道估计的准确度。

基于DFT+U理论的SF_(6)分子与TiO_(2)(001)表面吸附研究

SF_(6)气体具有极强的温室效应,针对SF_(6)废气降解和转化的研究对环境保护具有重要意义。为此基于DFT+U理论,研究了SF_(6)分子在TiO_(2)(001)缺陷表面的吸附分解过程。结果表明,SF_(6)分子与TiO_(2)表面之间存在着很强的相互作用,吸附能达到-5.280 eV,推测这是一个化学吸附过程。根据Mulliken电荷分析,电子从Ti O2表面转移到SF_(6)气体分子,在此过程中,SF_(6)表现为电子受体,TiO_(2)表现为电子供体。根据态密度结果分析,SF_(6)分子的S原子和F原子与TiO_(2)表面的Ti原子和O原子之间存在明显的电子轨道重叠。除此之外,差分电荷密度结果也证实了这一电荷转移过程。吸附前后,SF_(6)的分子结构发生了显著变化,S—F键的拉长使得SF_(6)分子更易发生分解。研究表明,Ti O2具有催化降解SF_(6)绝缘气体的潜力,该研究为高效无害化处理SF_(6)气体的实验研究提供了理论支撑。

羟基钙(CaOH^(+))在铜砷分离中对毒砂抑制机理的DFT研究

黄铜矿与毒砂浮选分离中,Cu^(2+)总是不可避免地活化毒砂,使其混入铜精矿产品中,从而降低产品的质量。石灰作为毒砂的有效抑制剂,其有效成分为CaOH^(+)。本研究采用密度泛函理论(DFT),分析CaOH^(+)对毒砂的抑制机理。DFT计算结果表明,CaOH^(+)能够使Cu^(2+)离开毒砂表面,削弱其活化作用;毒砂表面的Fe^(2+)和Cu^(2+)失去的电子对与CaOH^(+)的LUMO+1轨道形成反馈π键,导致Fe、Cu的活性被CaOH^(+)降低,从而对毒砂形成强抑制作用。这表明无论毒砂是否被Cu^(2+)活化,CaOH^(+)均能吸附在其表面,达到抑制效果。

LiODFP在锂离子电池正极氧化分解的DFT研究

使用密度泛函理论(DFT),研究锂盐二氟二草酸磷酸锂(LiODFP)作为成膜添加剂在锂离子电池正极的作用机理。各研究体系的氧化电势理论计算值的排列顺序为:碳酸酯(包括EC、PC、EMC和DMC)>ODFP^(-)(单分子)≈碳酸酯-ODFP^(-)配合物。ODFP^(-)优先于碳酸酯发生氧化反应,ODFP^(-)结构分解的路径比EC分子分解的路径更容易进行。EC+ODFP^(-)-e体系可能发生的分解反应路径是ODFP^(-)结构开环,生成CO、CO_(2)和自由基R1。R1可能进一步发生自由基终止反应,生成含有氟代磷酸盐单体的低聚物,从而抑制碳酸酯溶剂分子的氧化分解。

SO_(2)对K2CO_(3)吸附CO_(2)性能影响的实验及DFT机理研究

电站锅炉的尾气在脱硫后含有微量的SO_(2),导致CO_(2)吸附剂性能变差。根据电厂烟气的组分,采用模拟烟气在实验室条件下对K2CO_(3)吸附剂的CO_(2)吸附性能及SO_(2)对CO_(2)吸附的影响进行实验研究。结合XRD分析,利用密度泛函理论(density functional theory,DFT)对SO_(2)在K2CO_(3)吸附剂上的影响及CO_(2)吸附机理进行理论研究。结果表明,受SO_(2)分子S原子活跃的s轨道影响,S的p轨道及O原子活性均增强,与K2CO_(3)表面O原子价带顶能带简并,SO_(2)被优先吸附在K2CO_(3)表面的O顶位,并将CO_(2)推离吸附剂表面,导致吸附剂活性位点虽有空余却无法吸附CO_(2)。在实验中表现为:模拟烟气中CO_(2)体积浓度为10%时,气氛中体积浓度为0.007%的SO_(2)会使吸附剂的吸附量由1.65 mmol/g降低至1.01 mmol/g。提出CO_(2)与H2O在K2CO_(3)(001)表面的吸附机理,理论计算的反应活化能为40.7 kJ/mol,反应热为-54.9 kJ/mol。

Mg/MgO interfaces as efficient hydrogen evolution cathodes causing accelerated corrosion of additive manufactured Mg alloys:A DFT analysis

The corrosion rates of additive-manufactured Mg alloys are higher than their as-cast counterparts,possibly due to increased kinetics for the hydrogen evolution reaction on secondary phases,which may include oxide inclusions.Scanning Kelvin Probe Force Microscopy demonstrated that MgO inclusions could act as cathodes for Mg corrosion,but their low conductivity likely precludes this.However,the density of state calculations through density functional theory using hybrid HSE06 functional revealed overlapping electronic states at the Mg/MgO interface,which facilitates electron transfers and participates in redox reactions.Subsequent determination of the hydrogen absorption energy at the Mg/MgO interface reveals it to be an excellent catalytic site,with HER being found to be a factor of 23x more efficient at the interface than on metallic Mg.The results not only support the plausibility of the Mg/MgO interface being an effective cathode to the adjacent anodic Mg matrix during corrosion but also contribute to the understanding of the enhanced cathodic activities observed during the anodic dissolution of magnesium.

Exploring the mechanism of a novel cationic surfactant in bastnaesite flotation via the integration of DFT calculations,in-situ AFM and electrochemistry

Effectively separating bastnaesite from calcium-bearing gangue minerals(particularly calcite)presents a formidable challenge,making the development of efficient collectors crucial.To achieve this,we have designed and synthesized a novel,highly efficient,water-soluble cationic collector,N-dodecylisopropanolamine(NDIA),for use in the bastnaesite-calcite flotation process.Density functional theory(DFT)calculations identified the amine nitrogen atom in NDIA as the site most susceptible to electrophilic attack and electron loss.By introducing an OH group into the traditional collector dodecylamine(DDA)structure,NDIA provided additional adsorption sites,enabling synergistic adsorption on the surface of bastnaesite,thereby significantly enhancing both the floatability and selectivity of these minerals.The recovery of bastnaesite was 76.02%,while the calcite was 1.26%.The NDIA markedly affected the zeta potential of bastnaesite,while its impact on calcite was relatively minor.Detailed Fourier-transform infrared spectroscopy(FTIR)and X-ray photoelectron spectroscopy(XPS)results elucidated that the―NH―and―OH groups in NDIA anchored onto the bastnaesite surface through robust electrostatic and hydrogen bonding interactions,thereby enhancing bastnaesite's affinity for NDIA.Furthermore,in situ atomic force microscopy(AFM)provided conclusive evidence of NDIA aggregation on the bastnaesite surface,improving contact angle and hydrophobicity,and significantly boosting the flotation recovery of bastnaesite.

一种数字后端设计DFT的方法分析

阐述可测试性设计(DFT)的特点。分析一种ASIC设计中DFT的方法,包括定义扫描链、定义测试信号、提取扫描链、写入测试协议,使设计人员可以优化最终芯片制造的功耗、面积和时序。

表面活性剂在气液界面层性质的DFT理论研究

在温度273.15 K、压力1.013×10^(5) Pa条件下,该文采用密度泛函理论计算方法,应用Gaussian 03程序B3LYP方法6-31G基组对十二烷基二甲基氧化胺及十二烷基磺酸钠的水合物结构(水分子数n=1~3)进行了全优化计算,从分子水平上研究了在气液界面层中表面活性剂分子与水之间的相互相用,并对界面的形成、稳定性和影响因素进行了分析.分析结果表明:表面活性剂与水分子以氢键形成了稳定的水合物,在水合物中发生明显的电荷从表面活性剂分子向水分子的迁移现象,水合过程体系的吉布斯自由能降低,是一个自发的过程.通过计算水合物的电荷分布规律,对气液界面层表面活性剂分子间相互作用及排布方式进行了理论研究.研究结果表明:表面活性剂疏水基团与亲水基团连接部分带有与亲水基同种电荷,而远离亲水基的一端带有部分负电荷;气液界面层表面活性剂可以通过氢键及静电作用力形成稳定有序的排布.对十二烷基二甲基氧化胺及十二烷基磺酸钠复配协同增效作用进行了理论解释,表面活性剂水合物分子间除了氢键作用外,还存在较强的正负电荷静电作用力,从而提高了其界面稳定性.

Failure mechanisms and destruction characteristics of cemented coal gangue backfill under compression effect of non-uniform load

Backfill mining is one of the most important technical means for controlling strata movement and reducing surface subsidence and environmental damage during exploitation of underground coal resources. Ensuring the stability of the backfill bodies is the primary prerequisite for maintaining the safety of the backfilling working face, and the loading characteristics of backfill are closely related to the deformation and subsidence of the roof. Elastic thin plate model was used to explore the non-uniform subsidence law of the roof, and then the non-uniform distribution characteristics of backfill bodies’ load were revealed. Through a self-developed non-uniform loading device combined with acoustic emission (AE) and digital image correlation (DIC) monitoring technology, the synergistic dynamic evolution law of the bearing capacity, apparent crack, and internal fracture of cemented coal gangue backfills (CCGBs) under loads with different degrees of non-uniformity was deeply explored. The results showed that: 1) The uniaxial compressive strength (UCS) of CCGB increased and then decreased with an increase in the degree of non-uniformity of load (DNL). About 40% of DNL was the inflection point of DNL-UCS curve and when DNL exceeded 40%, the strength decreased in a cliff-like manner;2) A positive correlation was observed between the AE ringing count and UCS during the loading process of the specimen, which was manifested by a higher AE ringing count of the high-strength specimen. 3) Shear cracks gradually increased and failure mode of specimens gradually changed from “X” type dominated by tension cracks to inverted “Y” type dominated by shear cracks with an increase in DNL, and the crack opening displacement at the peak stress decreased and then increased. The crack opening displacement at 40% of the DNL was the smallest. This was consistent with the judgment of crack size based on the AE b-value, i. e., it showed the typical characteristics of “small b-value-large crack and large b-value-small crack”. The research results are of significance for preventing the instability and failure of backfill.

Fe/Co/Ni-N共掺杂石墨烯氧还原反应活性的DFT研究

为了研究Fe/Co/Ni-N掺杂石墨烯的氧还原反应(ORR)活性,比较单金属原子和氮不同的掺杂方式对石墨烯ORR活性的影响.利用Materials Studio软件建立了Fe/Co/Ni-N掺杂石墨烯模型,然后将氧气分子分别吸附在Fe/Co/Ni-N掺杂石墨烯模型表面上.采用CASTEP模块对构建的模型进行结构优化并模拟计算,分析了Fe/Co/Ni-N掺杂石墨烯的吸附能、脱附能和导电性变化规律.基于模拟计算,发现单金属原子掺杂石墨烯时,Fe掺杂石墨烯的ORR活性优于Co和Ni;单金属原子和氮共掺杂石墨烯时,Fe-N掺杂石墨烯的ORR活性高于Co-N和Ni-N掺杂石墨烯,且M-N4-G形态的ORR活性优于M-N1-G、M-N2-G和M-N3-G.

Study of the pressure transient behavior of directional wells considering the effect of non-uniform flux distribution

During the production,the fluid in the vicinity of the directional well enters the wellbore with different rates,leading to non-uniform flux distribution along the directional well.However,in all existing studies,it is oversimplified to a uniform flux distribution,which can result in inaccurate results for field applications.Therefore,this paper proposes a semi-analytical model of a directional well based on the assumption of non-uniform flux distribution.Specifically,the direction well is discretized into a carefully chosen series of linear sources,such that the complex well trajectory can be captured and the nonuniform flux distribution along the wellbore can be considered to model the three-dimensional flow behavior.By using the finite difference method,we can obtain the numerical solutions of the transient flow within the wellbore.With the aid of Green's function method,we can obtain the analytical solutions of the transient flow from the matrix to the wellbore.The complete flow behavior of a directional well is perfectly represented by coupling the above two types of transient flow.Subsequently,on the basis of the proposed model,we conduct a comprehensive analysis of the pressure transient behavior of a directional well.The computation results show that the flux variation along the direction well has a significant effect on pressure responses.In addition,the directional well in an infinite reservoir may exhibit the following flow regimes:wellbore afterflow,transition flow,inclined radial flow,elliptical flow,horizontal linear flow,and horizontal radial flow.The horizontal linear flow can be observed only if the formation thickness is much smaller than the well length.Furthermore,a dip region that appears on the pressure derivative curve indicates the three-dimensional flow behavior near the wellbore.

Effect of non-uniform swelling on coal multiphysics during gas injection: The triangle approach

In current dual porosity/permeability models,there exists a fundamental assumption that the adsorption-induced swelling is distributed uniformly within the representative elementary volume (REV),irrespective of its internal structures and transient processes.However,both internal structures and transient processes can lead to the non-uniform swelling.In this study,we hypothesize that the non-uniform swelling is responsible for why coal permeability in experimental measurements is not only controlled by the effective stress but also is affected by the adsorption-induced swelling.We propose a concept of the swelling triangle composed of swelling paths to characterize the evolution of the non-uniform swelling and serve as a core link in coupled multiphysics.A swelling path is determined by a dimensionless volumetric ratio and a dimensionless swelling ratio.Different swelling paths have the same start and end point,and each swelling path represents a unique swelling case.The swelling path as the diagonal of the triangle represents the case of the uniform swelling while that as the two perpendicular boundaries represents the case of the localized swelling.The paths of all intermediate cases populate inside the triangle.The corresponding relations between the swelling path and the response of coal multiphysics are established by a non-uniform swelling coefficient.We define this method as the triangle approach and corresponding models as swelling path-based ones.The proposed concept and models are verified against a long-term experimental measurement of permeability and strains under constant effective stress.Our results demonstrate that during gas injection,coal multiphysics responses have a close dependence on the swelling path,and that in both future experiments and field predictions,this dependence must be considered.

Pressure transient characteristics of non-uniform conductivity fractured wells in viscoelasticity polymer flooding based on oil-water two-phase flow

Polymer flooding in fractured wells has been extensively applied in oilfields to enhance oil recovery.In contrast to water,polymer solution exhibits non-Newtonian and nonlinear behavior such as effects of shear thinning and shear thickening,polymer convection,diffusion,adsorption retention,inaccessible pore volume and reduced effective permeability.Meanwhile,the flux density and fracture conductivity along the hydraulic fracture are generally non-uniform due to the effects of pressure distribution,formation damage,and proppant breakage.In this paper,we present an oil-water two-phase flow model that captures these complex non-Newtonian and nonlinear behavior,and non-uniform fracture characteristics in fractured polymer flooding.The hydraulic fracture is firstly divided into two parts:high-conductivity fracture near the wellbore and low-conductivity fracture in the far-wellbore section.A hybrid grid system,including perpendicular bisection(PEBI)and Cartesian grid,is applied to discrete the partial differential flow equations,and the local grid refinement method is applied in the near-wellbore region to accurately calculate the pressure distribution and shear rate of polymer solution.The combination of polymer behavior characterizations and numerical flow simulations are applied,resulting in the calculation for the distribution of water saturation,polymer concentration and reservoir pressure.Compared with the polymer flooding well with uniform fracture conductivity,this non-uniform fracture conductivity model exhibits the larger pressure difference,and the shorter bilinear flow period due to the decrease of fracture flow ability in the far-wellbore section.The field case of the fall-off test demonstrates that the proposed method characterizes fracture characteristics more accurately,and yields fracture half-lengths that better match engineering reality,enabling a quantitative segmented characterization of the near-wellbore section with high fracture conductivity and the far-wellbore section with low fracture conductivity.The novelty of this paper is the analysis of pressure performances caused by the fracture dynamics and polymer rheology,as well as an analysis method that derives formation and fracture parameters based on the pressure and its derivative curves.

基于DFT的频率敏感双分支Transformer多变量长时间序列预测方法

在进行多变量长时间序列预测时,仅利用时域分析通常无法充分捕捉长时间序列依赖,而这会导致信息利用率不足、预测精度不够高。因此,结合频域时域分析,提出一种基于离散傅里叶变换(DFT)的频率敏感双分支多变量长时间序列预测(FSDformer)方法。首先,通过DFT实现时间和频率的相互转换,从而将复杂的时间序列数据分解为结构简单的低频趋势项、中频季节项和高频余项3个分量;其次,采用双分支结构,针对中高频分量预测,应用Encoder-Decoder结构,设计了周期性增强注意力机制;针对低频趋势分量预测,采用多层感知机(MLP)结构;最后将中高频分量与低频分量预测结果相加,得到多变量长时间序列的最终预测结果。在2个数据集上把FSDformer与其他5个经典算法进行了对比分析,在Electricity数据集上,当历史序列长度为96,预测序列长度为336时,相较于Autoformer等对比算法,FSDformer的平均绝对误差(MAE)下降了11.5%~29.1%,均方误差(MSE)下降了20.9%~43.7%,达到了最优预测精度。实验结果表明,FSDformer能有效捕捉长时间序列的相关依赖,在提升预测精度和计算效率的同时,增强了模型预测的稳定性。

An improved non-uniform fast Fourier transform method for radio imaging of coronal mass ejections

Radioheliographs can obtain solar images at high temporal and spatial resolution,with a high dynamic range.These are among the most important instruments for studying solar radio bursts,understanding solar eruption events,and conducting space weather forecasting.This study aims to explore the effective use of radioheliographs for solar observations,specifically for imaging coronal mass ejections(CME),to track their evolution and provide space weather warnings.We have developed an imaging simulation program based on the principle of aperture synthesis imaging,covering the entire data processing flow from antenna configuration to dirty map generation.For grid processing,we propose an improved non-uniform fast Fourier transform(NUFFT)method to provide superior image quality.Using simulated imaging of radio coronal mass ejections,we provide practical recommendations for the performance of radioheliographs.This study provides important support for the validation and calibration of radioheliograph data processing,and is expected to profoundly enhance our understanding of solar activities.

Kinetics and Mechanism of Hydration of Acrylic Acid over Ion-exchanged Resin:Experimental Exploration and DFT Calculation

Liquid-phase acrylic acid hydration over solid-phase catalysts is a key reaction for the industrial productionof 3-hydroxypropionic acid. However, the relevant literature primarily focuses on the experimental aspects of catalystscreening and exploring reaction conditions, with few accurate descriptions of the reaction kinetics and determination ofthe reaction mechanism. Here, we combined kinetics experiments and theoretical calculations to elucidate the kinetics andmechanism of acrylic acid hydration on a resin catalyst. The pseudo-homogeneous model, and Langmuir-Hinshelwood-Haugen-Watson and Elie-Riedel (ER) heterogeneous models were used to explain the experimental kinetics data. TheER model can explain the experimental data very well, suggesting strong adsorption of acrylic acid on the surface of theresin catalyst. Furthermore, density functional theory calculations show that the hydration follows a stepwise, rather than aconcerted, reaction pathway. The present study provides theoretical insights into the reaction mechanism and kinetics, fillingthe gap in our understanding of the reaction on a fundamental level.

Effect of copper content on the pyrolysis process of organic components in waste printed circuit boards:Based on experimental and quantum chemical DFT simulations

In recent years,scientists have become increasingly concerned in recycling electronic trash,particularly waste printed circuit boards(WPCBs).Previous research has indicated that the presence of Cu impacts the pyrolysis of WPCBs.However,there may be errors in the experimental results,as printed circuit boards(PCBs)with copper and those without copper are produced differently.For this experiment,we blended copper powder with PCB nonmetallic resin powder in various ratios to create the samples.The apparent kinetics and pyrolysis properties of four resin powders with varying copper concentrations were compared using nonisothermal thermogravimetric analysis(TG)and thermal pyrolysis-gas chromatography mass spectrometry(Py-GC/MS).From the perspective of kinetics,the apparent activation energy of the resin powder in the pyrolysis reaction shows a rise(0.1<a<0.2)-stable(0.2<a<0.4)-accelerated increase(0.4<a<0.8)-decrease(0.8<a<0.9)process.After adding copper powder,the apparent activation energy changes more obviously when(0.2<a<0.4).In the early stage of the pyrolysis reaction(0.1<a<0.6),the apparent activation energy is reduced,but when a?0.8,it is much higher than that of the resin sample without copper.Additionally,it is discovered using thermogravimetric analysis and Py-GC/MS that copper shortens the temperature range of the primary pyrolysis reaction and prevents the creation of compounds containing bromine.This inhibition will raise the temperature at which compounds containing bromine first form,and it will keep rising as the copper level rises.The majority of the circuit board molecules have lower bond energies when copper is present,according to calculations performed using the Gaussian09 software,which promotes the pyrolysis reaction.

金属间化合物Al_(3)Ti多晶型性质的DFT理论研究

采用基于密度泛函理论(DFT)的第一性原理研究方法,考察了在DO_(22)、DO_(23)、DO_(19)和L1_(2)四种晶体结构下,Al_(3)Ti金属间化合物的热力学稳定性和力学性能。计算结果表明,四种结构的Al_(3)Ti生成焓均为负值,表明四者在热力学上均可以稳定存在。其中,DO_(23)-Al_(3)Ti的生成焓最负,热力学稳定性最高,其后依次是DO_(22)、L1_(2)、DO_(19)三种结构。力学性能计算表明,DO_(23)结构具有最高的杨氏模量E和体模量B。根据体模量B和剪切模量G的比值B/G,可知四种结构的Al_(3)Ti均呈脆性。各向异性指数A^(U)的排序为DO_(22)>DO_(23)>L1_(2)>DO_(19)。

Theoretical Study of Benzothiazole and Its Derivatives: Molecular Structure, Spectroscopic Properties, NBO, MEP and TD-DFT Analyses

Benzothiazole (BTH) and its derivatives are organic molecules with biologic actions. Because of their many applications, they are produced on a massive scale and used in a number of environmental compartments. Their discharge into water produces environmental problems, exposing our environment to public health problems. A solution that can contribute to their deterioration is becoming a necessity. For this reason, a conceptual analysis of the reactivity of benzothiazole and four of its compounds was undertaken in order to investigate certain aspects of their biodegradability. A theoretical investigations of the compounds studied were conducted in the gas and water phases with the most widely used density functional theory method, Becke-3-Parameter-Lee-Yang-Parr (B3LYP) with 6-31G+ (d, p) basis. Reactivity study calculated global indices of reactivity revealed that 2-SCH3_BTH is the most reactive. Dipole moment values analysis reveals that 2-NH2_BTH is the most soluble in water, while the lipophilicity shows that 2-NH2_BTH is the most hydrophilic compound. Thermodynamic parameters values reflect that reactions are respectively exothermic and spontaneous. By analyzing an Electrostatic Molecular Potential (EMP) map, researchers can pinpoint reactive sites on a molecule and anticipate its reactivity. This assessment is further enhanced by incorporating global and local reactivity descriptors. Additionally, an exploration of frontier molecular orbitals offers valuable insights into the molecule’s charge transfer characteristics. Moreover, a combined examination of internal and external molecular interactions unveils hyperconjugative interactions arising from charge delocalization, as elucidated through natural bond orbital (NBO) analysis.